
Process information (Thu Sep 19 13:36:29 2024)
ID: 16048; threads 60; handles 1555; mem 600272.00 (5960232.00)kB; time: 3d 1h 40m 33s

MEMORY INFO: Memory PF:12349.0, Ph:6987.0, V:5820.0;  
MEMORY INFO: Process info - Handles: 1554, Memory: PF:586.2,peak PF: 966.5, WS: 202.0, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:1.1 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 13:36:29 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.run
AUTO INFO: Clearing peak tables (hunting=10000 peaks,xyz=840 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7301\exp_7301.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:31 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 6 peaks in the peak location table
6 peak locations are merged to 6 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 6 unindexed peaks to the CrysAlis peak table (6 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:31 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:32 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 22 peaks in the peak location table
22 peak locations are merged to 10 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 10 unindexed peaks to the CrysAlis peak table (10 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:32 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:32 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 30 peaks in the peak location table
30 peak locations are merged to 14 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 14 unindexed peaks to the CrysAlis peak table (14 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:32 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:33 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 52 peaks in the peak location table
52 peak locations are merged to 24 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 24 unindexed peaks to the CrysAlis peak table (24 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:33 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
74 peak differences on 7 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745793!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 74(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00191
Make T-vectors: 0.07796
Make unit cell: 0.07165
Primitive unit cell refinement
UB fit with 4 obs out of 74 (total:74,skipped:0) (5.41%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000167    0.000026    0.000021 )
       0.000000    0.025000    0.000000   (  0.000146    0.000023    0.000018 )
       0.000000    0.000000    0.025000   (  0.000190    0.000029    0.000024 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000008    0.000004    0.000005 )
       0.000000    0.000625    0.000000   (  0.000004    0.000001    0.000001 )
       0.000000    0.000000    0.000625   (  0.000005    0.000001    0.000001 )
    unit cell:
       1.004(7)  1.0040(9)  1.0040(10)       
      90.00(8)  90.0(4)    90.0(3)     
      V = 1.012(7) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 74 (total:74,skipped:0) (5.41%)
    unit cell:
       1.004(7)  1.0040(9)  1.0040(10)       
      90.00(8)  90.0(4)    90.0(3)     
      V = 1.012(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745793!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 58(sub) 5(all), aP(31, 0)   47.86   55.33   91.01  76.75  83.57  68.89 pr: 218743.25, r:  218743.25
Peak table: 500(sub) 24(all)
Best cell:    58 indexed, Niggli aP(31, 0):    47.86    55.33    91.01    76.75    83.57    68.89 prim: 218743.25, red:  218743.25
UM TTTSOLUTION  1:   2 58(sub) 5(all), aP(31, 0)   47.86   55.33   91.01  76.75  83.57  68.89 pr: 218743.25, r:  218743.25
Peak table: 500(sub) 24(all)
Best cell:    58 indexed, Niggli aP(31, 0):    47.86    55.33    91.01    76.75    83.57    68.89 prim: 218743.25, red:  218743.25
UM TTTSOLUTION  1:   3 58(sub) 5(all), aP(31, 0)   47.86   55.33   91.01  76.75  83.57  68.89 pr: 218743.25, r:  218743.25
Peak table: 500(sub) 24(all)
Best cell:    58 indexed, Niggli aP(31, 0):    47.86    55.33    91.01    76.75    83.57    68.89 prim: 218743.25, red:  218743.25
UM TTTSOLUTION  1:   4 76(sub) 6(all), aP(31, 0)   11.66   12.43   18.36  81.72  78.39  69.19 pr:   2428.29, r:    2428.29
UM TTTSOLUTION  2:   5 63(sub) 6(all), aP(44, 0)   12.42   19.45   23.39 110.56  99.61  93.84 pr:   5168.75, r:    5168.75
UM TTTSOLUTION  3:   6 62(sub) 5(all), aP(44, 0)   12.11   19.28   32.03  92.38  90.27 103.37 pr:   7271.12, r:    7271.12
UM TTTSOLUTION  4:   7 58(sub) 5(all), aP(31, 0)   47.86   55.33   91.01  76.75  83.57  68.89 pr: 218743.25, r:  218743.25
Peak table: 500(sub) 24(all)
Best cell:    76 indexed, Niggli aP(31, 0):    11.66    12.43    18.36    81.72    78.39    69.19 prim:   2428.29, red:    2428.29
UM TTTSOLUTION  1:   8 76(sub) 6(all), aP(31, 0)   11.66   12.43   18.36  81.72  78.39  69.19 pr:   2428.29, r:    2428.29
UM TTTSOLUTION  2:   9 63(sub) 6(all), aP(44, 0)   12.42   19.45   23.39 110.56  99.61  93.84 pr:   5168.75, r:    5168.75
UM TTTSOLUTION  3:  10 62(sub) 5(all), aP(44, 0)   12.11   19.28   32.03  92.38  90.27 103.37 pr:   7271.12, r:    7271.12
UM TTTSOLUTION  4:  11 58(sub) 5(all), aP(31, 0)   47.86   55.33   91.01  76.75  83.57  68.89 pr: 218743.25, r:  218743.25
Peak table: 500(sub) 24(all)
Best cell:    76 indexed, Niggli aP(31, 0):    11.66    12.43    18.36    81.72    78.39    69.19 prim:   2428.29, red:    2428.29
UM TTTSOLUTION  1:  12 76(sub) 6(all), aP(31, 0)   11.66   12.43   18.36  81.72  78.39  69.19 pr:   2428.29, r:    2428.29
UM TTTSOLUTION  2:  13 74(sub) 6(all), aP(44, 0)   12.68   22.89   57.73  96.86  93.24  94.66 pr:  16547.70, r:   16547.70
Peak table: 500(sub) 24(all)
Best cell:    76 indexed, Niggli aP(31, 0):    11.66    12.43    18.36    81.72    78.39    69.19 prim:   2428.29, red:    2428.29
UM TTTSOLUTION  1:  14 76(sub) 6(all), aP(31, 0)   11.66   12.43   18.36  81.72  78.39  69.19 pr:   2428.29, r:    2428.29
UM TTTSOLUTION  2:  15 71(sub) 5(all), aP(44, 0)   12.21   15.22   20.49 100.24 103.76 102.39 pr:   3505.55, r:    3505.55
UM TTTSOLUTION  3:  16 95(sub) 5(all), aP(31, 0)   18.94   44.87   58.01  78.91  83.06  78.22 pr:  47186.52, r:   47186.52
UM TTTSOLUTION  4:  17 78(sub) 5(all), aP(44, 0)   31.48   39.28   65.29 106.10  99.84  98.71 pr:  74728.93, r:   74728.93
UM TTTSOLUTION  5:  18 76(sub) 4(all), aP(44, 0)   19.11   24.22   26.30 115.08  95.94  96.63 pr:  10792.28, r:   10792.28
Peak table: 500(sub) 24(all)
Best cell:    76 indexed, Niggli aP(31, 0):    11.66    12.43    18.36    81.72    78.39    69.19 prim:   2428.29, red:    2428.29
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 76(sub) 6(all), aP(31, 0)   11.66   12.43   18.36  81.72  78.39  69.19 pr:   2428.29, r:    2428.29
UM TTTSOLUTION  2:  20 69(sub) 6(all), mP(33, 1)   12.11   23.68   56.34  89.67  92.14  90.27 pr:  16151.09, r:   16151.09
UM TTTSOLUTION  3:  21 71(sub) 5(all), aP(44, 0)   12.21   15.22   20.49 100.24 103.76 102.39 pr:   3505.55, r:    3505.55
UM TTTSOLUTION  4:  22 95(sub) 5(all), aP(31, 0)   18.94   44.87   58.01  78.91  83.06  78.22 pr:  47186.52, r:   47186.52
UM TTTSOLUTION  5:  23 78(sub) 5(all), aP(44, 0)   31.48   39.28   65.29 106.10  99.84  98.71 pr:  74728.93, r:   74728.93
UM TTTSOLUTION  6:  24 76(sub) 4(all), aP(44, 0)   19.11   24.22   26.30 115.08  95.94  96.63 pr:  10792.28, r:   10792.28
Peak table: 500(sub) 24(all)
Best cell:    76 indexed, Niggli aP(31, 0):    11.66    12.43    18.36    81.72    78.39    69.19 prim:   2428.29, red:    2428.29
UM TTTSOLUTION  1:  25 76(sub) 6(all), aP(31, 0)   11.66   12.43   18.36  81.72  78.39  69.19 pr:   2428.29, r:    2428.29
UM TTTSOLUTION  2:  26 69(sub) 6(all), mP(33, 1)   12.11   23.68   56.34  89.67  92.14  90.27 pr:  16151.09, r:   16151.09
UM TTTSOLUTION  3:  27 71(sub) 5(all), aP(44, 0)   12.21   15.22   20.49 100.24 103.76 102.39 pr:   3505.55, r:    3505.55
UM TTTSOLUTION  4:  28 95(sub) 5(all), aP(31, 0)   18.94   44.87   58.01  78.91  83.06  78.22 pr:  47186.52, r:   47186.52
UM TTTSOLUTION  5:  29 78(sub) 5(all), aP(44, 0)   31.48   39.28   65.29 106.10  99.84  98.71 pr:  74728.93, r:   74728.93
UM TTTSOLUTION  6:  30 76(sub) 4(all), aP(44, 0)   19.11   24.22   26.30 115.08  95.94  96.63 pr:  10792.28, r:   10792.28
Peak table: 500(sub) 24(all)
Best cell:    76 indexed, Niggli aP(31, 0):    11.66    12.43    18.36    81.72    78.39    69.19 prim:   2428.29, red:    2428.29
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 76(sub) 6(all), aP(31, 0)   11.66   12.43   18.36  81.72  78.39  69.19 pr:   2428.29, r:    2428.29
UM TTTSOLUTION  2:  32 69(sub) 6(all), mP(33, 1)   12.11   23.68   56.34  89.67  92.14  90.27 pr:  16151.09, r:   16151.09
UM TTTSOLUTION  3:  33 71(sub) 5(all), aP(44, 0)   12.21   15.22   20.49 100.24 103.76 102.39 pr:   3505.55, r:    3505.55
UM TTTSOLUTION  4:  34 95(sub) 5(all), aP(31, 0)   18.94   44.87   58.01  78.91  83.06  78.22 pr:  47186.52, r:   47186.52
UM TTTSOLUTION  5:  35 78(sub) 5(all), aP(44, 0)   31.48   39.28   65.29 106.10  99.84  98.71 pr:  74728.93, r:   74728.93
UM TTTSOLUTION  6:  36 76(sub) 4(all), aP(44, 0)   19.11   24.22   26.30 115.08  95.94  96.63 pr:  10792.28, r:   10792.28
Peak table: 500(sub) 24(all)
Best cell:    76 indexed, Niggli aP(31, 0):    11.66    12.43    18.36    81.72    78.39    69.19 prim:   2428.29, red:    2428.29
UM TTTSOLUTION  1:  37 76(sub) 6(all), aP(31, 0)   11.66   12.43   18.36  81.72  78.39  69.19 pr:   2428.29, r:    2428.29
UM TTTSOLUTION  2:  38 69(sub) 6(all), mP(33, 1)   12.11   23.68   56.34  89.67  92.14  90.27 pr:  16151.09, r:   16151.09
UM TTTSOLUTION  3:  39 71(sub) 5(all), aP(44, 0)   12.21   15.22   20.49 100.24 103.76 102.39 pr:   3505.55, r:    3505.55
UM TTTSOLUTION  4:  40 95(sub) 5(all), aP(31, 0)   18.94   44.87   58.01  78.91  83.06  78.22 pr:  47186.52, r:   47186.52
UM TTTSOLUTION  5:  41 78(sub) 5(all), aP(44, 0)   31.48   39.28   65.29 106.10  99.84  98.71 pr:  74728.93, r:   74728.93
UM TTTSOLUTION  6:  42 76(sub) 4(all), aP(44, 0)   19.11   24.22   26.30 115.08  95.94  96.63 pr:  10792.28, r:   10792.28
Peak table: 500(sub) 24(all)
Best cell:    76 indexed, Niggli aP(31, 0):    11.66    12.43    18.36    81.72    78.39    69.19 prim:   2428.29, red:    2428.29
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 76(sub) 6(all), aP(31, 0)   11.66   12.43   18.36  81.72  78.39  69.19 pr:   2428.29, r:    2428.29
UM TTTSOLUTION  2:  44 69(sub) 6(all), mP(33, 1)   12.11   23.68   56.34  89.67  92.14  90.27 pr:  16151.09, r:   16151.09
UM TTTSOLUTION  3:  45 71(sub) 5(all), aP(44, 0)   12.21   15.22   20.49 100.24 103.76 102.39 pr:   3505.55, r:    3505.55
UM TTTSOLUTION  4:  46 95(sub) 5(all), aP(31, 0)   18.94   44.87   58.01  78.91  83.06  78.22 pr:  47186.52, r:   47186.52
UM TTTSOLUTION  5:  47 89(sub) 5(all), aP(44, 0)   30.28   40.91   65.04 104.27 100.49  93.71 pr:  76254.40, r:   76254.40
UM TTTSOLUTION  6:  48 76(sub) 4(all), aP(44, 0)   19.11   24.22   26.30 115.08  95.94  96.63 pr:  10792.28, r:   10792.28
Peak table: 500(sub) 24(all)
Best cell:    76 indexed, Niggli aP(31, 0):    11.66    12.43    18.36    81.72    78.39    69.19 prim:   2428.29, red:    2428.29
UM TTTSOLUTION  1:  49 76(sub) 6(all), aP(31, 0)   11.66   12.43   18.36  81.72  78.39  69.19 pr:   2428.29, r:    2428.29
UM TTTSOLUTION  2:  50 69(sub) 6(all), mP(33, 1)   12.11   23.68   56.34  89.67  92.14  90.27 pr:  16151.09, r:   16151.09
UM TTTSOLUTION  3:  51 71(sub) 5(all), aP(44, 0)   12.21   15.22   20.49 100.24 103.76 102.39 pr:   3505.55, r:    3505.55
UM TTTSOLUTION  4:  52 95(sub) 5(all), aP(31, 0)   18.94   44.87   58.01  78.91  83.06  78.22 pr:  47186.52, r:   47186.52
UM TTTSOLUTION  5:  53 89(sub) 5(all), aP(44, 0)   30.28   40.91   65.04 104.27 100.49  93.71 pr:  76254.40, r:   76254.40
UM TTTSOLUTION  6:  54 76(sub) 4(all), aP(44, 0)   19.11   24.22   26.30 115.08  95.94  96.63 pr:  10792.28, r:   10792.28
Peak table: 500(sub) 24(all)
Best cell:    76 indexed, Niggli aP(31, 0):    11.66    12.43    18.36    81.72    78.39    69.19 prim:   2428.29, red:    2428.29
Make subset: 0.00039
Make T-vectors: 0.02174
Make unit cell: 0.15982
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 6 obs out of 24 (total:24,skipped:0) (25.00%)
   UB - matrix:
       0.000945    0.001567   -0.000354   (  0.000167    0.000026    0.000021 )
      -0.002006    0.001356   -0.000376   (  0.000146    0.000023    0.000018 )
      -0.000731    0.000634    0.001301   (  0.000190    0.000029    0.000024 )
   M - matrix:
       0.000005    0.000000    0.000000   (  0.000004    0.000002    0.000001 )
       0.000000    0.000004   -0.000000   (  0.000002    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000001    0.000000    0.000000 )
    unit cell:
      11(3)  12(4)  18(1)        
      86(14) 93(15) 92(20) 
      V = 2375(1000) 
UB fit with 6 obs out of 24 (total:24,skipped:0) (25.00%)
   UB - matrix:
       0.001559    0.001478   -0.000312   (  0.001215    0.000176    0.000081 )
      -0.001672    0.001310   -0.000352   (  0.000717    0.000104    0.000048 )
       0.000062    0.000523    0.001353   (  0.000727    0.000106    0.000048 )
   M - matrix:
       0.000005    0.000000    0.000000   (  0.000004    0.000002    0.000001 )
       0.000000    0.000004   -0.000000   (  0.000002    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000001    0.000000    0.000000 )
    unit cell:
      11(3)  12(4)  18(1)        
      86(14) 93(15) 92(20) 
      V = 2375(1000) 
UB fit with 6 obs out of 24 (total:24,skipped:0) (25.00%)
   UB - matrix:
       0.001559    0.001478   -0.000312   (  0.001215    0.000176    0.000081 )
      -0.001672    0.001310   -0.000352   (  0.000717    0.000104    0.000048 )
       0.000062    0.000523    0.001353   (  0.000727    0.000106    0.000048 )
   M - matrix:
       0.000005    0.000000    0.000000   (  0.000004    0.000002    0.000001 )
       0.000000    0.000004   -0.000000   (  0.000002    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000001    0.000000    0.000000 )
    unit cell:
      11(3)  12(4)  18(1)        
      86(14) 93(15) 92(20) 
      V = 2375(1000) 
Primitive unit cell refinement
UB fit with 6 obs out of 24 (total:24,skipped:0) (25.00%)
   UB - matrix:
       0.001559    0.001478   -0.000312   (  0.001215    0.000176    0.000081 )
      -0.001672    0.001310   -0.000352   (  0.000717    0.000104    0.000048 )
       0.000062    0.000523    0.001353   (  0.000727    0.000106    0.000048 )
   M - matrix:
       0.000005    0.000000    0.000000   (  0.000004    0.000002    0.000001 )
       0.000000    0.000004   -0.000000   (  0.000002    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000001    0.000000    0.000000 )
    unit cell:
      11(3)  12(4)  18(1)        
      86(14) 93(15) 92(20) 
      V = 2375(1000) 
   UB - matrix:
       0.001559   -0.001478    0.000312   (  0.001215    0.000176    0.000081 )
      -0.001672   -0.001310    0.000352   (  0.000717    0.000104    0.000048 )
       0.000062   -0.000523   -0.001353   (  0.000727    0.000106    0.000048 )
   M - matrix:
       0.000005   -0.000000   -0.000000   (  0.000004    0.000002    0.000001 )
      -0.000000    0.000004   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000001    0.000000    0.000000 )
UB fit with 6 obs out of 24 (total:24,skipped:0) (25.00%)
    unit cell:
      11(3)  12(4)  18(1)        
      86(14) 87(15) 88(20) 
      V = 2375(1000) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:34 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:34 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 65 peaks in the peak location table
65 peak locations are merged to 28 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 28 unindexed peaks to the CrysAlis peak table (28 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:34 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
80 peak differences on 9 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745794!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 18(sub) 18(all), aP(31, 0)   22.57   33.33   34.11  67.36  73.30  73.60 pr:  22246.77, r:   22246.77
UM TTTSOLUTION  2:   2 18(sub) 16(all), aP(31, 0)   23.62   35.92   66.73  86.16  85.14  72.73 pr:  53825.17, r:   53825.17
Peak table: 80(sub) 80(all)
Best cell:    18 indexed, Niggli aP(31, 0):    22.57    33.33    34.11    67.36    73.30    73.60 prim:  22246.77, red:   22246.77
UM TTTSOLUTION  1:   3 18(sub) 18(all), aP(31, 0)   22.57   33.33   34.11  67.36  73.30  73.60 pr:  22246.77, r:   22246.77
UM TTTSOLUTION  2:   4 18(sub) 16(all), aP(31, 0)   23.62   35.92   66.73  86.16  85.14  72.73 pr:  53825.17, r:   53825.17
Peak table: 80(sub) 80(all)
Best cell:    18 indexed, Niggli aP(31, 0):    22.57    33.33    34.11    67.36    73.30    73.60 prim:  22246.77, red:   22246.77
UM TTTSOLUTION  1:   5 20(sub) 18(all), aP(31, 0)   21.36   28.26   62.01  81.05  85.29  79.12 pr:  36257.59, r:   36257.59
UM TTTSOLUTION  2:   6 18(sub) 16(all), aP(31, 0)   23.62   35.92   66.73  86.16  85.14  72.73 pr:  53825.17, r:   53825.17
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(31, 0):    21.36    28.26    62.01    81.05    85.29    79.12 prim:  36257.59, red:   36257.59
UM TTTSOLUTION  1:   7 20(sub) 18(all), aP(31, 0)   21.36   28.26   62.01  81.05  85.29  79.12 pr:  36257.59, r:   36257.59
UM TTTSOLUTION  2:   8 19(sub) 18(all), aP(31, 0)   15.79   39.33   66.24  79.53  86.09  82.64 pr:  40081.95, r:   40081.95
UM TTTSOLUTION  3:   9 19(sub) 18(all), aP(31, 0)   38.82   47.58   66.23  77.20  76.83  84.51 pr: 116025.68, r:  116025.68
UM TTTSOLUTION  4:  10 18(sub) 16(all), aP(31, 0)   23.62   35.92   66.73  86.16  85.14  72.73 pr:  53825.17, r:   53825.17
UM TTTSOLUTION  5:  11 18(sub) 16(all), aP(44, 0)   38.42   46.19   47.03  94.51 105.07  90.38 pr:  80311.78, r:   80311.78
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(31, 0):    21.36    28.26    62.01    81.05    85.29    79.12 prim:  36257.59, red:   36257.59
UM TTTSOLUTION  1:  12 20(sub) 18(all), aP(31, 0)   21.36   28.26   62.01  81.05  85.29  79.12 pr:  36257.59, r:   36257.59
UM TTTSOLUTION  2:  13 19(sub) 18(all), aP(31, 0)   15.79   39.33   66.24  79.53  86.09  82.64 pr:  40081.95, r:   40081.95
UM TTTSOLUTION  3:  14 19(sub) 18(all), aP(31, 0)   38.82   47.58   66.23  77.20  76.83  84.51 pr: 116025.68, r:  116025.68
UM TTTSOLUTION  4:  15 18(sub) 16(all), aP(31, 0)   23.62   35.92   66.73  86.16  85.14  72.73 pr:  53825.17, r:   53825.17
UM TTTSOLUTION  5:  16 18(sub) 16(all), aP(44, 0)   38.42   46.19   47.03  94.51 105.07  90.38 pr:  80311.78, r:   80311.78
Peak table: 80(sub) 80(all)
Best cell:    20 indexed, Niggli aP(31, 0):    21.36    28.26    62.01    81.05    85.29    79.12 prim:  36257.59, red:   36257.59
UM TTTSOLUTION  1:  17 19(sub) 18(all), aP(31, 0)   15.79   39.33   66.24  79.53  86.09  82.64 pr:  40081.95, r:   40081.95
UM TTTSOLUTION  2:  18 19(sub) 18(all), aP(31, 0)   38.82   47.58   66.23  77.20  76.83  84.51 pr: 116025.68, r:  116025.68
UM TTTSOLUTION  3:  19 18(sub) 16(all), aP(31, 0)   23.62   35.92   66.73  86.16  85.14  72.73 pr:  53825.17, r:   53825.17
UM TTTSOLUTION  4:  20 18(sub) 16(all), aP(44, 0)   38.42   46.19   47.03  94.51 105.07  90.38 pr:  80311.78, r:   80311.78
UM TTTSOLUTION  5:  21 16(sub) 14(all), aP(31, 0)   10.73   23.74  189.42  87.75  89.62  78.01 pr:  47177.68, r:   47177.68
Peak table: 80(sub) 80(all)
Best cell:    19 indexed, Niggli aP(31, 0):    15.79    39.33    66.24    79.53    86.09    82.64 prim:  40081.95, red:   40081.95
UM TTTSOLUTION  1:  22 19(sub) 18(all), aP(31, 0)   15.79   39.33   66.24  79.53  86.09  82.64 pr:  40081.95, r:   40081.95
UM TTTSOLUTION  2:  23 19(sub) 18(all), aP(31, 0)   38.82   47.58   66.23  77.20  76.83  84.51 pr: 116025.68, r:  116025.68
UM TTTSOLUTION  3:  24 18(sub) 16(all), aP(31, 0)   23.62   35.92   66.73  86.16  85.14  72.73 pr:  53825.17, r:   53825.17
UM TTTSOLUTION  4:  25 18(sub) 16(all), aP(44, 0)   38.42   46.19   47.03  94.51 105.07  90.38 pr:  80311.78, r:   80311.78
Peak table: 80(sub) 80(all)
Best cell:    19 indexed, Niggli aP(31, 0):    15.79    39.33    66.24    79.53    86.09    82.64 prim:  40081.95, red:   40081.95
UM TTTSOLUTION  1:  26 19(sub) 18(all), aP(31, 0)   15.79   39.33   66.24  79.53  86.09  82.64 pr:  40081.95, r:   40081.95
UM TTTSOLUTION  2:  27 19(sub) 18(all), aP(31, 0)   38.82   47.58   66.23  77.20  76.83  84.51 pr: 116025.68, r:  116025.68
UM TTTSOLUTION  3:  28 18(sub) 16(all), aP(31, 0)   23.62   35.92   66.73  86.16  85.14  72.73 pr:  53825.17, r:   53825.17
UM TTTSOLUTION  4:  29 18(sub) 16(all), aP(44, 0)   38.42   46.19   47.03  94.51 105.07  90.38 pr:  80311.78, r:   80311.78
Peak table: 80(sub) 80(all)
Best cell:    19 indexed, Niggli aP(31, 0):    15.79    39.33    66.24    79.53    86.09    82.64 prim:  40081.95, red:   40081.95
UM TTTSOLUTION  1:  30 19(sub) 18(all), aP(31, 0)   15.79   39.33   66.24  79.53  86.09  82.64 pr:  40081.95, r:   40081.95
UM TTTSOLUTION  2:  31 19(sub) 18(all), aP(31, 0)   38.82   47.58   66.23  77.20  76.83  84.51 pr: 116025.68, r:  116025.68
UM TTTSOLUTION  3:  32 18(sub) 16(all), aP(31, 0)   23.62   35.92   66.73  86.16  85.14  72.73 pr:  53825.17, r:   53825.17
UM TTTSOLUTION  4:  33 18(sub) 16(all), aP(44, 0)   38.42   46.19   47.03  94.51 105.07  90.38 pr:  80311.78, r:   80311.78
Peak table: 80(sub) 80(all)
Best cell:    19 indexed, Niggli aP(31, 0):    15.79    39.33    66.24    79.53    86.09    82.64 prim:  40081.95, red:   40081.95
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 19(sub) 18(all), aP(31, 0)   15.79   39.33   66.24  79.53  86.09  82.64 pr:  40081.95, r:   40081.95
UM TTTSOLUTION  2:  35 19(sub) 18(all), aP(31, 0)   38.82   47.58   66.23  77.20  76.83  84.51 pr: 116025.68, r:  116025.68
UM TTTSOLUTION  3:  36 18(sub) 16(all), aP(31, 0)   23.62   35.92   66.73  86.16  85.14  72.73 pr:  53825.17, r:   53825.17
UM TTTSOLUTION  4:  37 18(sub) 16(all), aP(44, 0)   38.42   46.19   47.03  94.51 105.07  90.38 pr:  80311.78, r:   80311.78
UM TTTSOLUTION  5:  38 15(sub) 14(all), aP(44, 0)   11.86   18.02   20.09  94.82  99.51  97.86 pr:   4171.12, r:    4171.12
Peak table: 80(sub) 80(all)
Best cell:    19 indexed, Niggli aP(31, 0):    15.79    39.33    66.24    79.53    86.09    82.64 prim:  40081.95, red:   40081.95
UM TTTSOLUTION  1:  39 22(sub) 22(all), aP(31, 0)   28.56   31.93   32.42  63.25  76.60  86.99 pr:  25629.52, r:   25629.52
UM TTTSOLUTION  2:  40 19(sub) 18(all), aP(31, 0)   15.79   39.33   66.24  79.53  86.09  82.64 pr:  40081.95, r:   40081.95
UM TTTSOLUTION  3:  41 19(sub) 18(all), aP(31, 0)   38.82   47.58   66.23  77.20  76.83  84.51 pr: 116025.68, r:  116025.68
UM TTTSOLUTION  4:  42 18(sub) 16(all), aP(31, 0)   23.62   35.92   66.73  86.16  85.14  72.73 pr:  53825.17, r:   53825.17
UM TTTSOLUTION  5:  43 18(sub) 16(all), aP(44, 0)   38.42   46.19   47.03  94.51 105.07  90.38 pr:  80311.78, r:   80311.78
Peak table: 80(sub) 80(all)
Best cell:    22 indexed, Niggli aP(31, 0):    28.56    31.93    32.42    63.25    76.60    86.99 prim:  25629.52, red:   25629.52
UM TTTSOLUTION  1:  44 25(sub) 26(all), aP(31, 0)   33.61   47.85   70.35  86.11  86.35  70.44 pr: 106263.23, r:  106263.23
UM TTTSOLUTION  2:  45 22(sub) 22(all), aP(44, 0)   19.29   31.59   37.99 108.94  91.86 103.31 pr:  21168.01, r:   21168.01
UM TTTSOLUTION  3:  46 22(sub) 22(all), aP(31, 0)   28.56   31.93   32.42  63.25  76.60  86.99 pr:  25629.52, r:   25629.52
UM TTTSOLUTION  4:  47 26(sub) 22(all), aP(44, 0)   26.32   42.54   42.84  91.19 100.74  91.85 pr:  47088.20, r:   47088.20
UM TTTSOLUTION  5:  48 26(sub) 22(all), aP(44, 0)   26.32   42.54   42.84  91.19 100.74  91.85 pr:  47088.20, r:   47088.20
UM TTTSOLUTION  6:  49 21(sub) 22(all), aP(31, 0)   26.78   34.58   76.77  78.82  86.46  69.44 pr:  65301.28, r:   65301.28
UM TTTSOLUTION  7:  50 20(sub) 20(all), aP(31, 0)   43.39   65.80   68.23  84.97  86.15  75.74 pr: 187865.21, r:  187865.21
Peak table: 80(sub) 80(all)
Best cell:    25 indexed, Niggli aP(31, 0):    33.61    47.85    70.35    86.11    86.35    70.44 prim: 106263.23, red:  106263.23
UM TTTSOLUTION  1:  51 25(sub) 28(all), aP(44, 0)   41.15   76.30   80.61  99.01  94.67  95.51 pr: 247629.24, r:  247629.24
UM TTTSOLUTION  2:  52 26(sub) 26(all), aP(31, 0)   26.71   41.16   58.93  83.68  83.57  74.65 pr:  61867.19, r:   61867.19
UM TTTSOLUTION  3:  53 25(sub) 26(all), aP(31, 0)   33.61   47.85   70.35  86.11  86.35  70.44 pr: 106263.23, r:  106263.23
UM TTTSOLUTION  4:  54 22(sub) 22(all), aP(44, 0)   19.29   31.59   37.99 108.94  91.86 103.31 pr:  21168.01, r:   21168.01
UM TTTSOLUTION  5:  55 22(sub) 22(all), aP(31, 0)   28.56   31.93   32.42  63.25  76.60  86.99 pr:  25629.52, r:   25629.52
UM TTTSOLUTION  6:  56 26(sub) 22(all), aP(44, 0)   26.32   42.54   42.84  91.19 100.74  91.85 pr:  47088.20, r:   47088.20
UM TTTSOLUTION  7:  57 26(sub) 22(all), aP(44, 0)   26.32   42.54   42.84  91.19 100.74  91.85 pr:  47088.20, r:   47088.20
Peak table: 80(sub) 80(all)
Best cell:    25 indexed, Niggli aP(44, 0):    41.15    76.30    80.61    99.01    94.67    95.51 prim: 247629.24, red:  247629.24
UM TTTSOLUTION  1:  58 25(sub) 28(all), aP(44, 0)   41.15   76.30   80.61  99.01  94.67  95.51 pr: 247629.24, r:  247629.24
UM TTTSOLUTION  2:  59 26(sub) 26(all), aP(31, 0)   26.71   41.16   58.93  83.68  83.57  74.65 pr:  61867.19, r:   61867.19
UM TTTSOLUTION  3:  60 25(sub) 26(all), aP(31, 0)   33.61   47.85   70.35  86.11  86.35  70.44 pr: 106263.23, r:  106263.23
UM TTTSOLUTION  4:  61 22(sub) 26(all), aP(31, 0)   45.26   67.31   70.80  88.46  89.68  71.91 pr: 204973.31, r:  204973.31
UM TTTSOLUTION  5:  62 18(sub) 24(all), aP(31, 0)   42.70   47.69   51.67  80.32  87.73  66.58 pr:  95137.05, r:   95137.05
UM TTTSOLUTION  6:  63 22(sub) 22(all), aP(44, 0)   19.29   31.59   37.99 108.94  91.86 103.31 pr:  21168.01, r:   21168.01
UM TTTSOLUTION  7:  64 22(sub) 22(all), aP(31, 0)   28.56   31.93   32.42  63.25  76.60  86.99 pr:  25629.52, r:   25629.52
Peak table: 80(sub) 80(all)
Best cell:    25 indexed, Niggli aP(44, 0):    41.15    76.30    80.61    99.01    94.67    95.51 prim: 247629.24, red:  247629.24
UM TTTSOLUTION  1:  65 25(sub) 28(all), aP(44, 0)   41.15   76.30   80.61  99.01  94.67  95.51 pr: 247629.24, r:  247629.24
UM TTTSOLUTION  2:  66 26(sub) 26(all), aP(31, 0)   26.71   41.16   58.93  83.68  83.57  74.65 pr:  61867.19, r:   61867.19
UM TTTSOLUTION  3:  67 25(sub) 26(all), aP(31, 0)   33.61   47.85   70.35  86.11  86.35  70.44 pr: 106263.23, r:  106263.23
UM TTTSOLUTION  4:  68 18(sub) 24(all), aP(31, 0)   42.70   47.69   51.67  80.32  87.73  66.58 pr:  95137.05, r:   95137.05
UM TTTSOLUTION  5:  69 22(sub) 22(all), aP(44, 0)   19.29   31.59   37.99 108.94  91.86 103.31 pr:  21168.01, r:   21168.01
UM TTTSOLUTION  6:  70 22(sub) 22(all), aP(31, 0)   28.56   31.93   32.42  63.25  76.60  86.99 pr:  25629.52, r:   25629.52
UM TTTSOLUTION  7:  71 20(sub) 22(all), aP(44, 0)   29.00   35.88   43.64  93.54 104.51  95.64 pr:  43567.73, r:   43567.73
Peak table: 80(sub) 80(all)
Best cell:    25 indexed, Niggli aP(44, 0):    41.15    76.30    80.61    99.01    94.67    95.51 prim: 247629.24, red:  247629.24
UM TTTSOLUTION  1:  72 25(sub) 28(all), aP(44, 0)   41.15   76.30   80.61  99.01  94.67  95.51 pr: 247629.24, r:  247629.24
UM TTTSOLUTION  2:  73 26(sub) 26(all), aP(31, 0)   26.71   41.16   58.93  83.68  83.57  74.65 pr:  61867.19, r:   61867.19
UM TTTSOLUTION  3:  74 25(sub) 26(all), aP(31, 0)   33.61   47.85   70.35  86.11  86.35  70.44 pr: 106263.23, r:  106263.23
UM TTTSOLUTION  4:  75 18(sub) 24(all), aP(31, 0)   42.70   47.69   51.67  80.32  87.73  66.58 pr:  95137.05, r:   95137.05
UM TTTSOLUTION  5:  76 22(sub) 22(all), aP(44, 0)   19.29   31.59   37.99 108.94  91.86 103.31 pr:  21168.01, r:   21168.01
UM TTTSOLUTION  6:  77 26(sub) 22(all), aP(44, 0)   26.32   42.54   42.84  91.19 100.74  91.85 pr:  47088.20, r:   47088.20
UM TTTSOLUTION  7:  78 22(sub) 22(all), aP(44, 0)   17.56   53.09   58.74 115.31  91.48  94.24 pr:  49273.56, r:   49273.56
Peak table: 80(sub) 80(all)
Best cell:    25 indexed, Niggli aP(44, 0):    41.15    76.30    80.61    99.01    94.67    95.51 prim: 247629.24, red:  247629.24
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  79 25(sub) 28(all), aP(44, 0)   41.15   76.30   80.61  99.01  94.67  95.51 pr: 247629.24, r:  247629.24
UM TTTSOLUTION  2:  80 26(sub) 26(all), aP(31, 0)   26.71   41.16   58.93  83.68  83.57  74.65 pr:  61867.19, r:   61867.19
UM TTTSOLUTION  3:  81 25(sub) 26(all), aP(31, 0)   33.61   47.85   70.35  86.11  86.35  70.44 pr: 106263.23, r:  106263.23
UM TTTSOLUTION  4:  82 18(sub) 24(all), aP(31, 0)   42.70   47.69   51.67  80.32  87.73  66.58 pr:  95137.05, r:   95137.05
UM TTTSOLUTION  5:  83 22(sub) 22(all), aP(44, 0)   19.29   31.59   37.99 108.94  91.86 103.31 pr:  21168.01, r:   21168.01
UM TTTSOLUTION  6:  84 26(sub) 22(all), aP(44, 0)   26.32   42.54   42.84  91.19 100.74  91.85 pr:  47088.20, r:   47088.20
UM TTTSOLUTION  7:  85 22(sub) 22(all), aP(44, 0)   17.56   53.09   58.74 115.31  91.48  94.24 pr:  49273.56, r:   49273.56
Peak table: 80(sub) 80(all)
Best cell:    25 indexed, Niggli aP(44, 0):    41.15    76.30    80.61    99.01    94.67    95.51 prim: 247629.24, red:  247629.24
UM TTTSOLUTION  1:  86 28(sub) 28(all), aP(44, 0)   27.02   38.98  100.11  91.15  93.59 109.27 pr:  99246.69, r:   99246.69
UM TTTSOLUTION  2:  87 30(sub) 28(all), aP(44, 0)   38.85   59.64   62.24 106.51 106.09 105.20 pr: 123400.45, r:  123400.45
UM TTTSOLUTION  3:  88 25(sub) 28(all), aP(44, 0)   41.15   76.30   80.61  99.01  94.67  95.51 pr: 247629.24, r:  247629.24
UM TTTSOLUTION  4:  89 26(sub) 26(all), aP(31, 0)   26.71   41.16   58.93  83.68  83.57  74.65 pr:  61867.19, r:   61867.19
UM TTTSOLUTION  5:  90 26(sub) 26(all), aP(44, 0)   21.13   38.81   93.55  92.95  94.76  94.29 pr:  76100.52, r:   76100.52
UM TTTSOLUTION  6:  91 22(sub) 22(all), aP(44, 0)   19.29   31.59   37.99 108.94  91.86 103.31 pr:  21168.01, r:   21168.01
UM TTTSOLUTION  7:  92 26(sub) 22(all), aP(44, 0)   26.32   42.54   42.84  91.19 100.74  91.85 pr:  47088.20, r:   47088.20
Peak table: 80(sub) 80(all)
Best cell:    28 indexed, Niggli aP(44, 0):    27.02    38.98   100.11    91.15    93.59   109.27 prim:  99246.69, red:   99246.69
UM TTTSOLUTION  1:  93 28(sub) 28(all), aP(44, 0)   27.02   38.98  100.11  91.15  93.59 109.27 pr:  99246.69, r:   99246.69
UM TTTSOLUTION  2:  94 30(sub) 28(all), aP(44, 0)   38.85   59.64   62.24 106.51 106.09 105.20 pr: 123400.45, r:  123400.45
UM TTTSOLUTION  3:  95 25(sub) 28(all), aP(44, 0)   41.15   76.30   80.61  99.01  94.67  95.51 pr: 247629.24, r:  247629.24
UM TTTSOLUTION  4:  96 26(sub) 26(all), aP(31, 0)   26.71   41.16   58.93  83.68  83.57  74.65 pr:  61867.19, r:   61867.19
UM TTTSOLUTION  5:  97 26(sub) 26(all), aP(44, 0)   21.13   38.81   93.55  92.95  94.76  94.29 pr:  76100.52, r:   76100.52
UM TTTSOLUTION  6:  98 22(sub) 22(all), aP(44, 0)   19.29   31.59   37.99 108.94  91.86 103.31 pr:  21168.01, r:   21168.01
UM TTTSOLUTION  7:  99 26(sub) 22(all), aP(44, 0)   26.32   42.54   42.84  91.19 100.74  91.85 pr:  47088.20, r:   47088.20
Peak table: 80(sub) 80(all)
Best cell:    28 indexed, Niggli aP(44, 0):    27.02    38.98   100.11    91.15    93.59   109.27 prim:  99246.69, red:   99246.69
UM TTTSOLUTION  1: 100 28(sub) 28(all), aP(44, 0)   27.02   38.98  100.11  91.15  93.59 109.27 pr:  99246.69, r:   99246.69
UM TTTSOLUTION  2: 101 30(sub) 28(all), aP(44, 0)   38.85   59.64   62.24 106.51 106.09 105.20 pr: 123400.45, r:  123400.45
UM TTTSOLUTION  3: 102 25(sub) 28(all), aP(44, 0)   41.15   76.30   80.61  99.01  94.67  95.51 pr: 247629.24, r:  247629.24
UM TTTSOLUTION  4: 103 26(sub) 26(all), aP(31, 0)   26.71   41.16   58.93  83.68  83.57  74.65 pr:  61867.19, r:   61867.19
UM TTTSOLUTION  5: 104 26(sub) 26(all), aP(44, 0)   21.13   38.81   93.55  92.95  94.76  94.29 pr:  76100.52, r:   76100.52
UM TTTSOLUTION  6: 105 22(sub) 22(all), aP(44, 0)   19.29   31.59   37.99 108.94  91.86 103.31 pr:  21168.01, r:   21168.01
UM TTTSOLUTION  7: 106 26(sub) 22(all), aP(44, 0)   26.32   42.54   42.84  91.19 100.74  91.85 pr:  47088.20, r:   47088.20
Peak table: 80(sub) 80(all)
Best cell:    28 indexed, Niggli aP(44, 0):    27.02    38.98   100.11    91.15    93.59   109.27 prim:  99246.69, red:   99246.69
UM TTTSOLUTION  1: 107 28(sub) 28(all), aP(44, 0)   27.02   38.98  100.11  91.15  93.59 109.27 pr:  99246.69, r:   99246.69
UM TTTSOLUTION  2: 108 30(sub) 28(all), aP(44, 0)   38.85   59.64   62.24 106.51 106.09 105.20 pr: 123400.45, r:  123400.45
UM TTTSOLUTION  3: 109 25(sub) 28(all), aP(44, 0)   41.15   76.30   80.61  99.01  94.67  95.51 pr: 247629.24, r:  247629.24
UM TTTSOLUTION  4: 110 26(sub) 26(all), aP(31, 0)   26.71   41.16   58.93  83.68  83.57  74.65 pr:  61867.19, r:   61867.19
UM TTTSOLUTION  5: 111 26(sub) 26(all), aP(44, 0)   21.13   38.81   93.55  92.95  94.76  94.29 pr:  76100.52, r:   76100.52
UM TTTSOLUTION  6: 112 22(sub) 22(all), aP(44, 0)   19.29   31.59   37.99 108.94  91.86 103.31 pr:  21168.01, r:   21168.01
UM TTTSOLUTION  7: 113 26(sub) 22(all), aP(44, 0)   26.32   42.54   42.84  91.19 100.74  91.85 pr:  47088.20, r:   47088.20
Peak table: 80(sub) 80(all)
Best cell:    28 indexed, Niggli aP(44, 0):    27.02    38.98   100.11    91.15    93.59   109.27 prim:  99246.69, red:   99246.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 114 28(sub) 28(all), aP(44, 0)   27.02   38.98  100.11  91.15  93.59 109.27 pr:  99246.69, r:   99246.69
UM TTTSOLUTION  2: 115 30(sub) 28(all), aP(44, 0)   38.85   59.64   62.24 106.51 106.09 105.20 pr: 123400.45, r:  123400.45
UM TTTSOLUTION  3: 116 25(sub) 28(all), aP(44, 0)   41.15   76.30   80.61  99.01  94.67  95.51 pr: 247629.24, r:  247629.24
UM TTTSOLUTION  4: 117 26(sub) 26(all), aP(31, 0)   26.71   41.16   58.93  83.68  83.57  74.65 pr:  61867.19, r:   61867.19
UM TTTSOLUTION  5: 118 26(sub) 26(all), aP(44, 0)   21.13   38.81   93.55  92.95  94.76  94.29 pr:  76100.52, r:   76100.52
UM TTTSOLUTION  6: 119 22(sub) 22(all), aP(44, 0)   19.29   31.59   37.99 108.94  91.86 103.31 pr:  21168.01, r:   21168.01
UM TTTSOLUTION  7: 120 26(sub) 22(all), aP(44, 0)   26.32   42.54   42.84  91.19 100.74  91.85 pr:  47088.20, r:   47088.20
Peak table: 80(sub) 80(all)
Best cell:    28 indexed, Niggli aP(44, 0):    27.02    38.98   100.11    91.15    93.59   109.27 prim:  99246.69, red:   99246.69
UM TTTSOLUTION  1: 121 28(sub) 28(all), aP(44, 0)   27.02   38.98  100.11  91.15  93.59 109.27 pr:  99246.69, r:   99246.69
UM TTTSOLUTION  2: 122 30(sub) 28(all), aP(44, 0)   38.85   59.64   62.24 106.51 106.09 105.20 pr: 123400.45, r:  123400.45
UM TTTSOLUTION  3: 123 25(sub) 28(all), aP(44, 0)   41.15   76.30   80.61  99.01  94.67  95.51 pr: 247629.24, r:  247629.24
UM TTTSOLUTION  4: 124 26(sub) 26(all), aP(31, 0)   26.71   41.16   58.93  83.68  83.57  74.65 pr:  61867.19, r:   61867.19
UM TTTSOLUTION  5: 125 26(sub) 26(all), aP(44, 0)   21.13   38.81   93.55  92.95  94.76  94.29 pr:  76100.52, r:   76100.52
UM TTTSOLUTION  6: 126 22(sub) 22(all), aP(44, 0)   19.29   31.59   37.99 108.94  91.86 103.31 pr:  21168.01, r:   21168.01
UM TTTSOLUTION  7: 127 26(sub) 22(all), aP(44, 0)   26.32   42.54   42.84  91.19 100.74  91.85 pr:  47088.20, r:   47088.20
Peak table: 80(sub) 80(all)
Best cell:    28 indexed, Niggli aP(44, 0):    27.02    38.98   100.11    91.15    93.59   109.27 prim:  99246.69, red:   99246.69
Make subset: 0.00001
Make T-vectors: 0.00501
Make unit cell: 0.34044
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 26 obs out of 80 (total:80,skipped:0) (32.50%)
   UB - matrix:
       0.000097    0.000597   -0.000104   (  0.001215    0.000176    0.000081 )
       0.000074    0.000297    0.000229   (  0.000717    0.000104    0.000048 )
       0.000979    0.000147    0.000012   (  0.000727    0.000106    0.000048 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      27.1(4) 39(2) 102(3)       
      95(4)   87(7) 110(5) 
      V = 102116(4000) 
UB fit with 26 obs out of 80 (total:80,skipped:0) (32.50%)
   UB - matrix:
       0.000097    0.000592   -0.000089   (  0.000001    0.000006    0.000022 )
       0.000074    0.000297    0.000230   (  0.000000    0.000001    0.000002 )
       0.000978    0.000153   -0.000013   (  0.000002    0.000009    0.000035 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      27.1(4) 39(2) 102(3)       
      95(4)   87(7) 110(5) 
      V = 102116(4000) 
UB fit with 28 obs out of 80 (total:80,skipped:0) (35.00%)
   UB - matrix:
       0.000097    0.000592   -0.000089   (  0.000001    0.000006    0.000022 )
       0.000074    0.000297    0.000230   (  0.000000    0.000001    0.000002 )
       0.000978    0.000153   -0.000013   (  0.000002    0.000009    0.000035 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       28.5(7) 41(1) 105(3)       
      101(3)   74(6) 113(4) 
      V = 106808(3000) 
Primitive unit cell refinement
UB fit with 26 obs out of 80 (total:80,skipped:0) (32.50%)
   UB - matrix:
       0.000097    0.000592   -0.000089   (  0.000001    0.000006    0.000022 )
       0.000074    0.000297    0.000230   (  0.000000    0.000001    0.000002 )
       0.000978    0.000153   -0.000013   (  0.000002    0.000009    0.000035 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      27.1(4) 39(2) 102(3)       
      95(4)   87(7) 110(5) 
      V = 102116(4000) 
   UB - matrix:
      -0.000489   -0.000587    0.000069   (  0.000006    0.000005    0.000020 )
      -0.000222   -0.000297   -0.000230   (  0.000001    0.000001    0.000002 )
       0.000810   -0.000166    0.000065   (  0.000010    0.000008    0.000032 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 30 obs out of 80 (total:80,skipped:0) (37.50%)
    unit cell:
      28.5(8)  39(2) 105(3)       
      90(5)   106(6) 109(4) 
      V = 106802(4000) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745794!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 44(sub) 4(all), aP(31, 0)    8.65    9.94   16.69  81.79  84.95  83.65 pr:   1407.78, r:    1407.78
UM TTTSOLUTION  2:   2 32(sub) 4(all), mP(34, 1)   11.40   88.56   13.30  90.03 108.62  90.23 pr:  12718.80, r:   12718.80
Peak table: 500(sub) 28(all)
Best cell:    44 indexed, Niggli aP(31, 0):     8.65     9.94    16.69    81.79    84.95    83.65 prim:   1407.78, red:    1407.78
UM TTTSOLUTION  1:   3 44(sub) 4(all), aP(31, 0)    8.65    9.94   16.69  81.79  84.95  83.65 pr:   1407.78, r:    1407.78
UM TTTSOLUTION  2:   4 32(sub) 4(all), mP(34, 1)   11.40   88.56   13.30  90.03 108.62  90.23 pr:  12718.80, r:   12718.80
Peak table: 500(sub) 28(all)
Best cell:    44 indexed, Niggli aP(31, 0):     8.65     9.94    16.69    81.79    84.95    83.65 prim:   1407.78, red:    1407.78
UM TTTSOLUTION  1:   5 44(sub) 4(all), aP(31, 0)    8.65    9.94   16.69  81.79  84.95  83.65 pr:   1407.78, r:    1407.78
UM TTTSOLUTION  2:   6 32(sub) 4(all), mP(34, 1)   11.40   88.56   13.30  90.03 108.62  90.23 pr:  12718.80, r:   12718.80
Peak table: 500(sub) 28(all)
Best cell:    44 indexed, Niggli aP(31, 0):     8.65     9.94    16.69    81.79    84.95    83.65 prim:   1407.78, red:    1407.78
UM TTTSOLUTION  1:   7 44(sub) 4(all), aP(31, 0)    8.65    9.94   16.69  81.79  84.95  83.65 pr:   1407.78, r:    1407.78
UM TTTSOLUTION  2:   8 32(sub) 4(all), mP(34, 1)   11.40   88.56   13.30  90.03 108.62  90.23 pr:  12718.80, r:   12718.80
Peak table: 500(sub) 28(all)
Best cell:    44 indexed, Niggli aP(31, 0):     8.65     9.94    16.69    81.79    84.95    83.65 prim:   1407.78, red:    1407.78
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 44(sub) 4(all), aP(31, 0)    8.65    9.94   16.69  81.79  84.95  83.65 pr:   1407.78, r:    1407.78
UM TTTSOLUTION  2:  10 32(sub) 4(all), mP(34, 1)   11.40   88.56   13.30  90.03 108.62  90.23 pr:  12718.80, r:   12718.80
Peak table: 500(sub) 28(all)
Best cell:    44 indexed, Niggli aP(31, 0):     8.65     9.94    16.69    81.79    84.95    83.65 prim:   1407.78, red:    1407.78
UM TTTSOLUTION  1:  11 46(sub) 5(all), aP(31, 0)   19.02   31.35   57.63  75.65  83.87  82.21 pr:  32887.81, r:   32887.81
UM TTTSOLUTION  2:  12 36(sub) 5(all), aP(31, 0)   32.65   33.78   66.62  78.02  78.53  73.79 pr:  68238.52, r:   68238.52
UM TTTSOLUTION  3:  13 44(sub) 4(all), aP(31, 0)    8.65    9.94   16.69  81.79  84.95  83.65 pr:   1407.78, r:    1407.78
Peak table: 500(sub) 28(all)
Best cell:    46 indexed, Niggli aP(31, 0):    19.02    31.35    57.63    75.65    83.87    82.21 prim:  32887.81, red:   32887.81
Peak table: 500(sub) 28(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 28(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  14 55(sub) 3(all), aP(31, 0)   10.15   26.33   28.50  80.63  89.24  84.33 pr:   7477.50, r:    7477.50
Peak table: 500(sub) 28(all)
Best cell:    55 indexed, Niggli aP(31, 0):    10.15    26.33    28.50    80.63    89.24    84.33 prim:   7477.50, red:    7477.50
UM TTTSOLUTION  1:  15 41(sub) 3(all), aP(44, 0)    5.37   10.92   15.02 105.11  98.93 103.50 pr:    804.62, r:     804.62
UM TTTSOLUTION  2:  16 55(sub) 3(all), aP(31, 0)   10.15   26.33   28.50  80.63  89.24  84.33 pr:   7477.50, r:    7477.50
Peak table: 500(sub) 28(all)
Best cell:    41 indexed, Niggli aP(44, 0):     5.37    10.92    15.02   105.11    98.93   103.50 prim:    804.62, red:     804.62
UM TTTSOLUTION  1:  17 41(sub) 3(all), aP(44, 0)    5.37   10.92   15.02 105.11  98.93 103.50 pr:    804.62, r:     804.62
UM TTTSOLUTION  2:  18 55(sub) 3(all), aP(31, 0)   10.15   26.33   28.50  80.63  89.24  84.33 pr:   7477.50, r:    7477.50
Peak table: 500(sub) 28(all)
Best cell:    41 indexed, Niggli aP(44, 0):     5.37    10.92    15.02   105.11    98.93   103.50 prim:    804.62, red:     804.62
UM TTTSOLUTION  1:  19 41(sub) 3(all), aP(44, 0)    5.37   10.92   15.02 105.11  98.93 103.50 pr:    804.62, r:     804.62
UM TTTSOLUTION  2:  20 55(sub) 3(all), aP(31, 0)   10.15   26.33   28.50  80.63  89.24  84.33 pr:   7477.50, r:    7477.50
Peak table: 500(sub) 28(all)
Best cell:    41 indexed, Niggli aP(44, 0):     5.37    10.92    15.02   105.11    98.93   103.50 prim:    804.62, red:     804.62
UM TTTSOLUTION  1:  21 41(sub) 3(all), aP(44, 0)    5.37   10.92   15.02 105.11  98.93 103.50 pr:    804.62, r:     804.62
UM TTTSOLUTION  2:  22 55(sub) 3(all), aP(31, 0)   10.15   26.33   28.50  80.63  89.24  84.33 pr:   7477.50, r:    7477.50
Peak table: 500(sub) 28(all)
Best cell:    41 indexed, Niggli aP(44, 0):     5.37    10.92    15.02   105.11    98.93   103.50 prim:    804.62, red:     804.62
Make subset: 0.00049
Make T-vectors: 0.04182
Make unit cell: 0.11230
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 5 obs out of 28 (total:28,skipped:0) (17.86%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 5 obs out of 28 (total:28,skipped:0) (17.86%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 5 obs out of 28 (total:28,skipped:0) (17.86%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
Primitive unit cell refinement
UB fit with 5 obs out of 28 (total:28,skipped:0) (17.86%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 5 obs out of 28 (total:28,skipped:0) (17.86%)
    unit cell:
      4580(18)  8509(6)   4303(15)        
       105.1(6)   98.9(7)  103.5(4) 
      V = 0(13) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:34 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:34 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 70 peaks in the peak location table
70 peak locations are merged to 30 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 30 unindexed peaks to the CrysAlis peak table (30 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:34 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
82 peak differences on 10 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745794!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 20(sub) 20(all), aP(31, 0)   19.81   78.97   82.56  78.51  85.64  88.63 pr: 126211.36, r:  126211.36
UM TTTSOLUTION  2:   2 19(sub) 16(all), aP(31, 0)   24.45   88.03   89.14  70.43  83.82  85.19 pr: 179503.67, r:  179503.67
Peak table: 82(sub) 82(all)
Best cell:    20 indexed, Niggli aP(31, 0):    19.81    78.97    82.56    78.51    85.64    88.63 prim: 126211.36, red:  126211.36
UM TTTSOLUTION  1:   3 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  2:   4 20(sub) 24(all), aP(31, 0)   40.63   51.71   57.57  70.16  86.79  82.07 pr: 112688.21, r:  112688.21
UM TTTSOLUTION  3:   5 20(sub) 22(all), aP(31, 0)   31.78   45.52   58.52  69.83  84.81  76.03 pr:  77111.12, r:   77111.12
UM TTTSOLUTION  4:   6 24(sub) 20(all), aP(31, 0)   15.42   30.53   35.17  66.31  85.89  87.23 pr:  15124.97, r:   15124.97
UM TTTSOLUTION  5:   7 20(sub) 20(all), aP(31, 0)   19.81   78.97   82.56  78.51  85.64  88.63 pr: 126211.36, r:  126211.36
UM TTTSOLUTION  6:   8 24(sub) 20(all), aP(44, 0)   47.03   48.35   64.70  90.15 103.50  92.63 pr: 142893.32, r:  142893.32
UM TTTSOLUTION  7:   9 22(sub) 20(all), aP(31, 0)   64.00   91.38   95.86  68.88  70.71  80.76 pr: 493037.57, r:  493037.57
Peak table: 82(sub) 82(all)
Best cell:    27 indexed, Niggli aP(31, 0):    31.44    33.05    36.48    78.43    85.12    67.53 prim:  34312.30, red:   34312.30
UM TTTSOLUTION  1:  10 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  2:  11 20(sub) 24(all), aP(31, 0)   40.63   51.71   57.57  70.16  86.79  82.07 pr: 112688.21, r:  112688.21
UM TTTSOLUTION  3:  12 20(sub) 22(all), aP(31, 0)   31.78   45.52   58.52  69.83  84.81  76.03 pr:  77111.12, r:   77111.12
UM TTTSOLUTION  4:  13 24(sub) 20(all), aP(31, 0)   15.42   30.53   35.17  66.31  85.89  87.23 pr:  15124.97, r:   15124.97
UM TTTSOLUTION  5:  14 20(sub) 20(all), aP(31, 0)   19.81   78.97   82.56  78.51  85.64  88.63 pr: 126211.36, r:  126211.36
UM TTTSOLUTION  6:  15 24(sub) 20(all), aP(44, 0)   47.03   48.35   64.70  90.15 103.50  92.63 pr: 142893.32, r:  142893.32
UM TTTSOLUTION  7:  16 22(sub) 20(all), aP(31, 0)   64.00   91.38   95.86  68.88  70.71  80.76 pr: 493037.57, r:  493037.57
Peak table: 82(sub) 82(all)
Best cell:    27 indexed, Niggli aP(31, 0):    31.44    33.05    36.48    78.43    85.12    67.53 prim:  34312.30, red:   34312.30
UM TTTSOLUTION  1:  17 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  2:  18 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  3:  19 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
UM TTTSOLUTION  4:  20 22(sub) 22(all), aP(44, 0)   24.75   25.85   50.72  90.56 103.36 116.19 pr:  28106.62, r:   28106.62
UM TTTSOLUTION  5:  21 22(sub) 22(all), aP(44, 0)   23.91   38.27   75.67 103.82  94.16  91.16 pr:  66996.18, r:   66996.18
UM TTTSOLUTION  6:  22 24(sub) 20(all), aP(31, 0)   15.42   30.53   35.17  66.31  85.89  87.23 pr:  15124.97, r:   15124.97
UM TTTSOLUTION  7:  23 24(sub) 20(all), aP(44, 0)   47.03   48.35   64.70  90.15 103.50  92.63 pr: 142893.32, r:  142893.32
Peak table: 82(sub) 82(all)
Best cell:    32 indexed, Niggli aP(44, 0):    56.43    65.57    89.28    93.05   101.94   106.95 prim: 306879.40, red:  306879.40
UM TTTSOLUTION  1:  24 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  2:  25 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  3:  26 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
UM TTTSOLUTION  4:  27 22(sub) 22(all), aP(44, 0)   24.75   25.85   50.72  90.56 103.36 116.19 pr:  28106.62, r:   28106.62
UM TTTSOLUTION  5:  28 22(sub) 22(all), aP(44, 0)   23.91   38.27   75.67 103.82  94.16  91.16 pr:  66996.18, r:   66996.18
UM TTTSOLUTION  6:  29 22(sub) 22(all), aP(31, 0)   24.08   89.61  102.48  84.75  87.97  83.89 pr: 218864.32, r:  218864.32
UM TTTSOLUTION  7:  30 23(sub) 22(all), aP(31, 0)   60.47   88.09  104.14  87.09  89.99  84.61 pr: 551580.68, r:  551580.68
Peak table: 82(sub) 82(all)
Best cell:    32 indexed, Niggli aP(44, 0):    56.43    65.57    89.28    93.05   101.94   106.95 prim: 306879.40, red:  306879.40
UM TTTSOLUTION  1:  31 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  2:  32 24(sub) 26(all), aP(44, 0)   16.36   31.09   33.94 100.15  94.46 103.17 pr:  16419.24, r:   16419.24
UM TTTSOLUTION  3:  33 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  4:  34 22(sub) 24(all), aP(44, 0)   41.22   48.36   51.23 104.56  98.50  94.20 pr:  97106.63, r:   97106.63
UM TTTSOLUTION  5:  35 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
UM TTTSOLUTION  6:  36 22(sub) 22(all), aP(44, 0)   24.75   25.85   50.72  90.56 103.36 116.19 pr:  28106.62, r:   28106.62
UM TTTSOLUTION  7:  37 26(sub) 22(all), aP(31, 0)   25.29   41.13   42.65  66.38  82.52  84.56 pr:  40258.80, r:   40258.80
Peak table: 82(sub) 82(all)
Best cell:    32 indexed, Niggli aP(44, 0):    56.43    65.57    89.28    93.05   101.94   106.95 prim: 306879.40, red:  306879.40
UM TTTSOLUTION  1:  38 24(sub) 30(all), mI(37, 2)   65.67   16.69  165.26  89.15 100.68  89.67 pr:  88982.75, r:  177965.50
UM TTTSOLUTION  2:  39 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  3:  40 24(sub) 26(all), aP(44, 0)   16.36   31.09   33.94 100.15  94.46 103.17 pr:  16419.24, r:   16419.24
UM TTTSOLUTION  4:  41 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  5:  42 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
UM TTTSOLUTION  6:  43 22(sub) 22(all), aP(44, 0)   24.75   25.85   50.72  90.56 103.36 116.19 pr:  28106.62, r:   28106.62
UM TTTSOLUTION  7:  44 26(sub) 22(all), aP(31, 0)   25.29   41.13   42.65  66.38  82.52  84.56 pr:  40258.80, r:   40258.80
Peak table: 82(sub) 82(all)
Best cell:    24 indexed, Niggli mI(37, 2):    65.67    16.69   165.26    89.15   100.68    89.67 prim:  88982.75, red:  177965.50
UM TTTSOLUTION  1:  45 24(sub) 30(all), mI(37, 2)   65.67   16.69  165.26  89.15 100.68  89.67 pr:  88982.75, r:  177965.50
UM TTTSOLUTION  2:  46 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  3:  47 24(sub) 26(all), aP(44, 0)   16.36   31.09   33.94 100.15  94.46 103.17 pr:  16419.24, r:   16419.24
UM TTTSOLUTION  4:  48 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  5:  49 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
UM TTTSOLUTION  6:  50 22(sub) 22(all), aP(44, 0)   24.75   25.85   50.72  90.56 103.36 116.19 pr:  28106.62, r:   28106.62
UM TTTSOLUTION  7:  51 26(sub) 22(all), aP(31, 0)   25.29   41.13   42.65  66.38  82.52  84.56 pr:  40258.80, r:   40258.80
Peak table: 82(sub) 82(all)
Best cell:    24 indexed, Niggli mI(37, 2):    65.67    16.69   165.26    89.15   100.68    89.67 prim:  88982.75, red:  177965.50
UM TTTSOLUTION  1:  52 24(sub) 30(all), mI(37, 2)   65.67   16.69  165.26  89.15 100.68  89.67 pr:  88982.75, r:  177965.50
UM TTTSOLUTION  2:  53 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  3:  54 24(sub) 26(all), aP(44, 0)   16.36   31.09   33.94 100.15  94.46 103.17 pr:  16419.24, r:   16419.24
UM TTTSOLUTION  4:  55 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  5:  56 30(sub) 24(all), aP(44, 0)   26.35   63.10   90.92 108.56  94.01  95.01 pr: 141966.92, r:  141966.92
UM TTTSOLUTION  6:  57 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
UM TTTSOLUTION  7:  58 22(sub) 22(all), aP(44, 0)   24.75   25.85   50.72  90.56 103.36 116.19 pr:  28106.62, r:   28106.62
Peak table: 82(sub) 82(all)
Best cell:    24 indexed, Niggli mI(37, 2):    65.67    16.69   165.26    89.15   100.68    89.67 prim:  88982.75, red:  177965.50
UM TTTSOLUTION  1:  59 24(sub) 30(all), mI(37, 2)   65.67   16.69  165.26  89.15 100.68  89.67 pr:  88982.75, r:  177965.50
UM TTTSOLUTION  2:  60 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  3:  61 24(sub) 26(all), aP(44, 0)   16.36   31.09   33.94 100.15  94.46 103.17 pr:  16419.24, r:   16419.24
UM TTTSOLUTION  4:  62 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  5:  63 30(sub) 24(all), aP(44, 0)   26.35   63.10   90.92 108.56  94.01  95.01 pr: 141966.92, r:  141966.92
UM TTTSOLUTION  6:  64 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
UM TTTSOLUTION  7:  65 22(sub) 22(all), aP(44, 0)   24.75   25.85   50.72  90.56 103.36 116.19 pr:  28106.62, r:   28106.62
Peak table: 82(sub) 82(all)
Best cell:    24 indexed, Niggli mI(37, 2):    65.67    16.69   165.26    89.15   100.68    89.67 prim:  88982.75, red:  177965.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  66 24(sub) 30(all), mI(37, 2)   65.67   16.69  165.26  89.15 100.68  89.67 pr:  88982.75, r:  177965.50
UM TTTSOLUTION  2:  67 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  3:  68 24(sub) 26(all), aP(44, 0)   16.36   31.09   33.94 100.15  94.46 103.17 pr:  16419.24, r:   16419.24
UM TTTSOLUTION  4:  69 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  5:  70 30(sub) 24(all), aP(44, 0)   26.35   63.10   90.92 108.56  94.01  95.01 pr: 141966.92, r:  141966.92
UM TTTSOLUTION  6:  71 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
UM TTTSOLUTION  7:  72 22(sub) 22(all), aP(44, 0)   24.75   25.85   50.72  90.56 103.36 116.19 pr:  28106.62, r:   28106.62
Peak table: 82(sub) 82(all)
Best cell:    24 indexed, Niggli mI(37, 2):    65.67    16.69   165.26    89.15   100.68    89.67 prim:  88982.75, red:  177965.50
UM TTTSOLUTION  1:  73 24(sub) 30(all), mI(37, 2)   65.67   16.69  165.26  89.15 100.68  89.67 pr:  88982.75, r:  177965.50
UM TTTSOLUTION  2:  74 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  3:  75 24(sub) 26(all), aP(44, 0)   16.36   31.09   33.94 100.15  94.46 103.17 pr:  16419.24, r:   16419.24
UM TTTSOLUTION  4:  76 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  5:  77 30(sub) 24(all), aP(44, 0)   26.35   63.10   90.92 108.56  94.01  95.01 pr: 141966.92, r:  141966.92
UM TTTSOLUTION  6:  78 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
UM TTTSOLUTION  7:  79 22(sub) 22(all), aP(44, 0)   24.75   25.85   50.72  90.56 103.36 116.19 pr:  28106.62, r:   28106.62
Peak table: 82(sub) 82(all)
Best cell:    24 indexed, Niggli mI(37, 2):    65.67    16.69   165.26    89.15   100.68    89.67 prim:  88982.75, red:  177965.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  80 24(sub) 30(all), mI(37, 2)   65.67   16.69  165.26  89.15 100.68  89.67 pr:  88982.75, r:  177965.50
UM TTTSOLUTION  2:  81 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  3:  82 24(sub) 26(all), aP(44, 0)   16.36   31.09   33.94 100.15  94.46 103.17 pr:  16419.24, r:   16419.24
UM TTTSOLUTION  4:  83 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  5:  84 30(sub) 24(all), aP(44, 0)   26.35   63.10   90.92 108.56  94.01  95.01 pr: 141966.92, r:  141966.92
UM TTTSOLUTION  6:  85 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
UM TTTSOLUTION  7:  86 22(sub) 22(all), aP(44, 0)   24.75   25.85   50.72  90.56 103.36 116.19 pr:  28106.62, r:   28106.62
Peak table: 82(sub) 82(all)
Best cell:    24 indexed, Niggli mI(37, 2):    65.67    16.69   165.26    89.15   100.68    89.67 prim:  88982.75, red:  177965.50
UM TTTSOLUTION  1:  87 24(sub) 30(all), mI(37, 2)   65.67   16.69  165.26  89.15 100.68  89.67 pr:  88982.75, r:  177965.50
UM TTTSOLUTION  2:  88 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  3:  89 24(sub) 26(all), aP(44, 0)   16.36   31.09   33.94 100.15  94.46 103.17 pr:  16419.24, r:   16419.24
UM TTTSOLUTION  4:  90 24(sub) 24(all), aP(44, 0)   17.25   28.72   31.84 113.71  93.62  97.49 pr:  14202.82, r:   14202.82
UM TTTSOLUTION  5:  91 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  6:  92 30(sub) 24(all), aP(44, 0)   26.35   63.10   90.92 108.56  94.01  95.01 pr: 141966.92, r:  141966.92
UM TTTSOLUTION  7:  93 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
Peak table: 82(sub) 82(all)
Best cell:    24 indexed, Niggli mI(37, 2):    65.67    16.69   165.26    89.15   100.68    89.67 prim:  88982.75, red:  177965.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  94 24(sub) 30(all), mI(37, 2)   65.67   16.69  165.26  89.15 100.68  89.67 pr:  88982.75, r:  177965.50
UM TTTSOLUTION  2:  95 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  3:  96 24(sub) 26(all), aP(44, 0)   16.36   31.09   33.94 100.15  94.46 103.17 pr:  16419.24, r:   16419.24
UM TTTSOLUTION  4:  97 24(sub) 24(all), aP(44, 0)   17.25   28.72   31.84 113.71  93.62  97.49 pr:  14202.82, r:   14202.82
UM TTTSOLUTION  5:  98 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  6:  99 30(sub) 24(all), aP(44, 0)   26.35   63.10   90.92 108.56  94.01  95.01 pr: 141966.92, r:  141966.92
UM TTTSOLUTION  7: 100 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
Peak table: 82(sub) 82(all)
Best cell:    24 indexed, Niggli mI(37, 2):    65.67    16.69   165.26    89.15   100.68    89.67 prim:  88982.75, red:  177965.50
UM TTTSOLUTION  1: 101 24(sub) 30(all), mI(37, 2)   65.67   16.69  165.26  89.15 100.68  89.67 pr:  88982.75, r:  177965.50
UM TTTSOLUTION  2: 102 32(sub) 28(all), aP(44, 0)   56.43   65.57   89.28  93.05 101.94 106.95 pr: 306879.40, r:  306879.40
UM TTTSOLUTION  3: 103 24(sub) 26(all), aP(44, 0)   16.36   31.09   33.94 100.15  94.46 103.17 pr:  16419.24, r:   16419.24
UM TTTSOLUTION  4: 104 24(sub) 24(all), aP(44, 0)   17.25   28.72   31.84 113.71  93.62  97.49 pr:  14202.82, r:   14202.82
UM TTTSOLUTION  5: 105 27(sub) 24(all), aP(31, 0)   31.44   33.05   36.48  78.43  85.12  67.53 pr:  34312.30, r:   34312.30
UM TTTSOLUTION  6: 106 30(sub) 24(all), aP(44, 0)   26.35   63.10   90.92 108.56  94.01  95.01 pr: 141966.92, r:  141966.92
UM TTTSOLUTION  7: 107 25(sub) 24(all), aP(31, 0)   49.50   64.14   82.34  79.02  84.44  90.00 pr: 255373.94, r:  255373.94
Peak table: 82(sub) 82(all)
Best cell:    24 indexed, Niggli mI(37, 2):    65.67    16.69   165.26    89.15   100.68    89.67 prim:  88982.75, red:  177965.50
Make subset: 0.00001
Make T-vectors: 0.01010
Make unit cell: 0.30212
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 28 obs out of 82 (total:82,skipped:0) (34.15%)
   UB - matrix:
       0.001414   -0.000125    0.000024   (  0.000006    0.000005    0.000020 )
       0.000178    0.000048   -0.000286   (  0.000001    0.000001    0.000002 )
       0.000496    0.000367    0.000115   (  0.000010    0.000008    0.000032 )
   M - matrix:
       0.000002    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       21(2) 74(3)  81(4)       
      111(5) 75(9) 107(6) 
      V = 109049(11000) 
UB fit with 28 obs out of 82 (total:82,skipped:0) (34.15%)
   UB - matrix:
       0.001164   -0.000079   -0.000085   (  0.000114    0.000021    0.000050 )
       0.000151    0.000053   -0.000298   (  0.000034    0.000006    0.000015 )
       0.000540    0.000359    0.000134   (  0.000021    0.000004    0.000009 )
   M - matrix:
       0.000002    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       21(2) 74(3)  81(4)       
      111(5) 75(9) 107(6) 
      V = 109049(11000) 
UB fit with 32 obs out of 82 (total:82,skipped:0) (39.02%)
   UB - matrix:
       0.001164   -0.000079   -0.000085   (  0.000114    0.000021    0.000050 )
       0.000151    0.000053   -0.000298   (  0.000034    0.000006    0.000015 )
       0.000540    0.000359    0.000134   (  0.000021    0.000004    0.000009 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       23(2) 78(4)  82(3)       
      115(5) 68(9) 114(7) 
      V = 121294(12000) 
Primitive unit cell refinement
UB fit with 28 obs out of 82 (total:82,skipped:0) (34.15%)
   UB - matrix:
       0.001164   -0.000079   -0.000085   (  0.000114    0.000021    0.000050 )
       0.000151    0.000053   -0.000298   (  0.000034    0.000006    0.000015 )
       0.000540    0.000359    0.000134   (  0.000021    0.000004    0.000009 )
   M - matrix:
       0.000002    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       21(2) 74(3)  81(4)       
      111(5) 75(9) 107(6) 
      V = 109049(11000) 
   No constraint
   UB - matrix:
       0.000052    0.001238   -0.000034   (  0.000045    0.000087    0.000025 )
      -0.000196    0.000311   -0.000146   (  0.000013    0.000025    0.000007 )
      -0.000289    0.000480    0.000069   (  0.000008    0.000015    0.000004 )
   M - matrix:
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000052    0.001238   -0.000034   (  0.000045    0.000087    0.000025 )
      -0.000196    0.000311   -0.000146   (  0.000013    0.000025    0.000007 )
      -0.000289    0.000480    0.000069   (  0.000008    0.000015    0.000004 )
   M - matrix:
       0.000004    0.000008    0.000002   (  0.000004    0.000008    0.000002 )
       0.000008    0.000017    0.000004   (  0.000008    0.000015    0.000004 )
       0.000002    0.000004    0.000001   (  0.000002    0.000004    0.000001 )
UB fit with 30 obs out of 82 (total:82,skipped:0) (36.59%)
    unit cell:
      74(4) 20(2) 157(6)       
      77(8) 93(4)  75(8) 
      V = 214319(20000) 
    unit cell:
      127(11000)  34(700)   245(20000)       
      110(5000)  148(20000)  99(5000)  
      V = 214319(2) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745795!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 55(sub) 5(all), aP(31, 0)    8.74   14.40   72.19  87.15  86.72  80.51 pr:   8940.08, r:    8940.08
UM TTTSOLUTION  2:   2 42(sub) 5(all), mC(37, 2)  201.63    6.22   61.62  90.34  93.99  89.78 pr:  38523.33, r:   77046.66
UM TTTSOLUTION  3:   3 49(sub) 4(all), aP(31, 0)    6.50   48.01   91.92  76.77  89.54  87.63 pr:  27876.93, r:   27876.93
Peak table: 500(sub) 30(all)
Best cell:    55 indexed, Niggli aP(31, 0):     8.74    14.40    72.19    87.15    86.72    80.51 prim:   8940.08, red:    8940.08
UM TTTSOLUTION  1:   4 55(sub) 5(all), aP(31, 0)    8.74   14.40   72.19  87.15  86.72  80.51 pr:   8940.08, r:    8940.08
UM TTTSOLUTION  2:   5 42(sub) 5(all), mC(37, 2)  201.63    6.22   61.62  90.34  93.99  89.78 pr:  38523.33, r:   77046.66
UM TTTSOLUTION  3:   6 49(sub) 4(all), aP(31, 0)    6.50   48.01   91.92  76.77  89.54  87.63 pr:  27876.93, r:   27876.93
Peak table: 500(sub) 30(all)
Best cell:    55 indexed, Niggli aP(31, 0):     8.74    14.40    72.19    87.15    86.72    80.51 prim:   8940.08, red:    8940.08
UM TTTSOLUTION  1:   7 46(sub) 9(all), aP(44, 0)   20.21   53.82   89.29  91.36  95.54  92.51 pr:  96538.03, r:   96538.03
UM TTTSOLUTION  2:   8 42(sub) 5(all), mC(37, 2)  201.63    6.22   61.62  90.34  93.99  89.78 pr:  38523.33, r:   77046.66
UM TTTSOLUTION  3:   9 55(sub) 5(all), aP(31, 0)    8.74   14.40   72.19  87.15  86.72  80.51 pr:   8940.08, r:    8940.08
UM TTTSOLUTION  4:  10 49(sub) 4(all), aP(31, 0)    6.50   48.01   91.92  76.77  89.54  87.63 pr:  27876.93, r:   27876.93
Peak table: 500(sub) 30(all)
Best cell:    46 indexed, Niggli aP(44, 0):    20.21    53.82    89.29    91.36    95.54    92.51 prim:  96538.03, red:   96538.03
UM TTTSOLUTION  1:  11 46(sub) 9(all), aP(44, 0)   20.21   53.82   89.29  91.36  95.54  92.51 pr:  96538.03, r:   96538.03
UM TTTSOLUTION  2:  12 42(sub) 5(all), mC(37, 2)  201.63    6.22   61.62  90.34  93.99  89.78 pr:  38523.33, r:   77046.66
UM TTTSOLUTION  3:  13 55(sub) 5(all), aP(31, 0)    8.74   14.40   72.19  87.15  86.72  80.51 pr:   8940.08, r:    8940.08
UM TTTSOLUTION  4:  14 49(sub) 4(all), aP(31, 0)    6.50   48.01   91.92  76.77  89.54  87.63 pr:  27876.93, r:   27876.93
Peak table: 500(sub) 30(all)
Best cell:    46 indexed, Niggli aP(44, 0):    20.21    53.82    89.29    91.36    95.54    92.51 prim:  96538.03, red:   96538.03
UM TTTSOLUTION  1:  15 46(sub) 9(all), aP(44, 0)   20.21   53.82   89.29  91.36  95.54  92.51 pr:  96538.03, r:   96538.03
UM TTTSOLUTION  2:  16 50(sub) 7(all), mI(41, 2)    7.72   29.17   54.48  89.86  92.02  90.94 pr:   6126.39, r:   12252.78
UM TTTSOLUTION  3:  17 58(sub) 7(all), aP(44, 0)    7.15   24.21   28.13 113.27  94.14  94.74 pr:   4425.93, r:    4425.93
UM TTTSOLUTION  4:  18 42(sub) 5(all), mC(37, 2)  201.63    6.22   61.62  90.34  93.99  89.78 pr:  38523.33, r:   77046.66
UM TTTSOLUTION  5:  19 55(sub) 5(all), aP(31, 0)    8.74   14.40   72.19  87.15  86.72  80.51 pr:   8940.08, r:    8940.08
UM TTTSOLUTION  6:  20 49(sub) 4(all), aP(31, 0)    6.50   48.01   91.92  76.77  89.54  87.63 pr:  27876.93, r:   27876.93
Peak table: 500(sub) 30(all)
Best cell:    46 indexed, Niggli aP(44, 0):    20.21    53.82    89.29    91.36    95.54    92.51 prim:  96538.03, red:   96538.03
UM TTTSOLUTION  1:  21 46(sub) 9(all), aP(44, 0)   20.21   53.82   89.29  91.36  95.54  92.51 pr:  96538.03, r:   96538.03
UM TTTSOLUTION  2:  22 50(sub) 7(all), mI(41, 2)    7.72   29.17   54.48  89.86  92.02  90.94 pr:   6126.39, r:   12252.78
UM TTTSOLUTION  3:  23 58(sub) 7(all), aP(44, 0)    7.15   24.21   28.13 113.27  94.14  94.74 pr:   4425.93, r:    4425.93
UM TTTSOLUTION  4:  24 42(sub) 5(all), mC(37, 2)  201.63    6.22   61.62  90.34  93.99  89.78 pr:  38523.33, r:   77046.66
UM TTTSOLUTION  5:  25 55(sub) 5(all), aP(31, 0)    8.74   14.40   72.19  87.15  86.72  80.51 pr:   8940.08, r:    8940.08
UM TTTSOLUTION  6:  26 49(sub) 4(all), aP(31, 0)    6.50   48.01   91.92  76.77  89.54  87.63 pr:  27876.93, r:   27876.93
Peak table: 500(sub) 30(all)
Best cell:    46 indexed, Niggli aP(44, 0):    20.21    53.82    89.29    91.36    95.54    92.51 prim:  96538.03, red:   96538.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 46(sub) 9(all), aP(44, 0)   20.21   53.82   89.29  91.36  95.54  92.51 pr:  96538.03, r:   96538.03
UM TTTSOLUTION  2:  28 50(sub) 7(all), mI(41, 2)    7.72   29.17   54.48  89.86  92.02  90.94 pr:   6126.39, r:   12252.78
UM TTTSOLUTION  3:  29 58(sub) 7(all), aP(44, 0)    7.15   24.21   28.13 113.27  94.14  94.74 pr:   4425.93, r:    4425.93
UM TTTSOLUTION  4:  30 42(sub) 5(all), mC(37, 2)  201.63    6.22   61.62  90.34  93.99  89.78 pr:  38523.33, r:   77046.66
UM TTTSOLUTION  5:  31 55(sub) 5(all), aP(31, 0)    8.74   14.40   72.19  87.15  86.72  80.51 pr:   8940.08, r:    8940.08
UM TTTSOLUTION  6:  32 51(sub) 4(all), mC(41, 2)   31.35   11.56    6.63  89.31  91.32  89.42 pr:   1200.89, r:    2401.78
UM TTTSOLUTION  7:  33 49(sub) 4(all), aP(31, 0)    6.50   48.01   91.92  76.77  89.54  87.63 pr:  27876.93, r:   27876.93
Peak table: 500(sub) 30(all)
Best cell:    46 indexed, Niggli aP(44, 0):    20.21    53.82    89.29    91.36    95.54    92.51 prim:  96538.03, red:   96538.03
UM TTTSOLUTION  1:  34 46(sub) 9(all), aP(44, 0)   20.21   53.82   89.29  91.36  95.54  92.51 pr:  96538.03, r:   96538.03
UM TTTSOLUTION  2:  35 50(sub) 7(all), mI(41, 2)    7.72   29.17   54.48  89.86  92.02  90.94 pr:   6126.39, r:   12252.78
UM TTTSOLUTION  3:  36 58(sub) 7(all), aP(44, 0)    7.15   24.21   28.13 113.27  94.14  94.74 pr:   4425.93, r:    4425.93
UM TTTSOLUTION  4:  37 42(sub) 5(all), mC(37, 2)  201.63    6.22   61.62  90.34  93.99  89.78 pr:  38523.33, r:   77046.66
UM TTTSOLUTION  5:  38 51(sub) 4(all), mC(41, 2)   31.35   11.56    6.63  89.31  91.32  89.42 pr:   1200.89, r:    2401.78
UM TTTSOLUTION  6:  39 49(sub) 4(all), aP(31, 0)    6.50   48.01   91.92  76.77  89.54  87.63 pr:  27876.93, r:   27876.93
Peak table: 500(sub) 30(all)
Best cell:    46 indexed, Niggli aP(44, 0):    20.21    53.82    89.29    91.36    95.54    92.51 prim:  96538.03, red:   96538.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 46(sub) 9(all), aP(44, 0)   20.21   53.82   89.29  91.36  95.54  92.51 pr:  96538.03, r:   96538.03
UM TTTSOLUTION  2:  41 50(sub) 7(all), mI(41, 2)    7.72   29.17   54.48  89.86  92.02  90.94 pr:   6126.39, r:   12252.78
UM TTTSOLUTION  3:  42 58(sub) 7(all), aP(44, 0)    7.15   24.21   28.13 113.27  94.14  94.74 pr:   4425.93, r:    4425.93
UM TTTSOLUTION  4:  43 51(sub) 4(all), mC(41, 2)   31.35   11.56    6.63  89.31  91.32  89.42 pr:   1200.89, r:    2401.78
Peak table: 500(sub) 30(all)
Best cell:    46 indexed, Niggli aP(44, 0):    20.21    53.82    89.29    91.36    95.54    92.51 prim:  96538.03, red:   96538.03
UM TTTSOLUTION  1:  44 46(sub) 9(all), aP(44, 0)   20.21   53.82   89.29  91.36  95.54  92.51 pr:  96538.03, r:   96538.03
UM TTTSOLUTION  2:  45 50(sub) 7(all), mI(41, 2)    7.72   29.17   54.48  89.86  92.02  90.94 pr:   6126.39, r:   12252.78
UM TTTSOLUTION  3:  46 58(sub) 7(all), aP(44, 0)    7.15   24.21   28.13 113.27  94.14  94.74 pr:   4425.93, r:    4425.93
UM TTTSOLUTION  4:  47 51(sub) 4(all), mC(41, 2)   31.35   11.56    6.63  89.31  91.32  89.42 pr:   1200.89, r:    2401.78
Peak table: 500(sub) 30(all)
Best cell:    46 indexed, Niggli aP(44, 0):    20.21    53.82    89.29    91.36    95.54    92.51 prim:  96538.03, red:   96538.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  48 46(sub) 9(all), aP(44, 0)   20.21   53.82   89.29  91.36  95.54  92.51 pr:  96538.03, r:   96538.03
UM TTTSOLUTION  2:  49 50(sub) 7(all), mI(41, 2)    7.72   29.17   54.48  89.86  92.02  90.94 pr:   6126.39, r:   12252.78
UM TTTSOLUTION  3:  50 58(sub) 7(all), aP(44, 0)    7.15   24.21   28.13 113.27  94.14  94.74 pr:   4425.93, r:    4425.93
UM TTTSOLUTION  4:  51 51(sub) 4(all), mC(41, 2)   31.35   11.56    6.63  89.31  91.32  89.42 pr:   1200.89, r:    2401.78
Peak table: 500(sub) 30(all)
Best cell:    46 indexed, Niggli aP(44, 0):    20.21    53.82    89.29    91.36    95.54    92.51 prim:  96538.03, red:   96538.03
UM TTTSOLUTION  1:  52 46(sub) 9(all), aP(44, 0)   20.21   53.82   89.29  91.36  95.54  92.51 pr:  96538.03, r:   96538.03
UM TTTSOLUTION  2:  53 50(sub) 7(all), mI(41, 2)    7.72   29.17   54.48  89.86  92.02  90.94 pr:   6126.39, r:   12252.78
UM TTTSOLUTION  3:  54 58(sub) 7(all), aP(44, 0)    7.15   24.21   28.13 113.27  94.14  94.74 pr:   4425.93, r:    4425.93
UM TTTSOLUTION  4:  55 51(sub) 4(all), mC(41, 2)   31.35   11.56    6.63  89.31  91.32  89.42 pr:   1200.89, r:    2401.78
Peak table: 500(sub) 30(all)
Best cell:    46 indexed, Niggli aP(44, 0):    20.21    53.82    89.29    91.36    95.54    92.51 prim:  96538.03, red:   96538.03
Make subset: 0.00038
Make T-vectors: 0.01766
Make unit cell: 0.14719
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 8 obs out of 30 (total:30,skipped:0) (26.67%)
   UB - matrix:
       0.000055   -0.000200    0.000252   (  0.000045    0.000087    0.000025 )
      -0.000005    0.000421    0.000127   (  0.000013    0.000025    0.000007 )
      -0.001248   -0.000032   -0.000017   (  0.000008    0.000015    0.000004 )
   M - matrix:
       0.000001    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      42(20) 75(40)  89(20)        
      85(30) 94(30) 151(120) 
      V = 136906(100000) 
UB fit with 8 obs out of 30 (total:30,skipped:0) (26.67%)
   UB - matrix:
       0.000055   -0.000157    0.000249   (  0.000008    0.000103    0.000006 )
       0.000004    0.000285    0.000135   (  0.000021    0.000278    0.000016 )
      -0.001208   -0.000602    0.000015   (  0.000020    0.000267    0.000016 )
   M - matrix:
       0.000001    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      42(20) 75(40)  89(20)        
      85(30) 94(30) 151(120) 
      V = 136906(100000) 
UB fit with 9 obs out of 30 (total:30,skipped:0) (30.00%)
   UB - matrix:
       0.000055   -0.000157    0.000249   (  0.000008    0.000103    0.000006 )
       0.000004    0.000285    0.000135   (  0.000021    0.000278    0.000016 )
      -0.001208   -0.000602    0.000015   (  0.000020    0.000267    0.000016 )
   M - matrix:
       0.000002    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      28(5)   67(16)  93(18)       
      69(20) 106(17) 132(20) 
      V = 117691(30000) 
   UB - matrix:
       0.000064   -0.000288    0.000257   (  0.000004    0.000053    0.000003 )
       0.000006    0.000265    0.000136   (  0.000008    0.000120    0.000007 )
      -0.001227   -0.000351   -0.000000   (  0.000009    0.000127    0.000007 )
   M - matrix:
       0.000002    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 30 (total:30,skipped:0) (30.00%)
    unit cell:
      28(5)   67(16)  93(18)       
      69(20) 106(17) 132(20) 
      V = 117691(30000) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 6 obs out of 30 (total:30,skipped:0) (20.00%)
    unit cell:
      4580(17) 8509(6)  4303(15)       
        69(20)  106(17)  132(20) 
      V = 0(30000) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:35 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:35 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 91 peaks in the peak location table
91 peak locations are merged to 39 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 39 unindexed peaks to the CrysAlis peak table (39 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:35 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
117 peak differences on 13 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745795!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
Peak table: 117(sub) 117(all)
Best cell:    22 indexed, Niggli aP(31, 0):    34.35    38.64    40.13    82.39    78.16    72.19 prim:  49499.31, red:   49499.31
UM TTTSOLUTION  1:   2 21(sub) 23(all), aP(31, 0)   25.81   28.43   61.60  86.43  82.42  81.97 pr:  44319.96, r:   44319.96
UM TTTSOLUTION  2:   3 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
Peak table: 117(sub) 117(all)
Best cell:    21 indexed, Niggli aP(31, 0):    25.81    28.43    61.60    86.43    82.42    81.97 prim:  44319.96, red:   44319.96
UM TTTSOLUTION  1:   4 24(sub) 26(all), aP(44, 0)   28.02   38.06   41.60  90.10  95.19  98.29 pr:  43721.76, r:   43721.76
UM TTTSOLUTION  2:   5 20(sub) 20(all), aP(31, 0)   45.23   45.77   47.65  68.07  77.03  73.20 pr:  86837.84, r:   86837.84
UM TTTSOLUTION  3:   6 20(sub) 18(all), aP(31, 0)   27.63   30.67   42.14  81.27  87.99  86.54 pr:  35218.16, r:   35218.16
UM TTTSOLUTION  4:   7 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(44, 0):    28.02    38.06    41.60    90.10    95.19    98.29 prim:  43721.76, red:   43721.76
UM TTTSOLUTION  1:   8 24(sub) 26(all), aP(44, 0)   28.02   38.06   41.60  90.10  95.19  98.29 pr:  43721.76, r:   43721.76
UM TTTSOLUTION  2:   9 20(sub) 20(all), aP(31, 0)   45.23   45.77   47.65  68.07  77.03  73.20 pr:  86837.84, r:   86837.84
UM TTTSOLUTION  3:  10 20(sub) 18(all), aP(31, 0)   27.63   30.67   42.14  81.27  87.99  86.54 pr:  35218.16, r:   35218.16
UM TTTSOLUTION  4:  11 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
UM TTTSOLUTION  5:  12 17(sub) 17(all), aP(44, 0)   30.94   32.02   35.34  99.12  93.45 113.28 pr:  31468.59, r:   31468.59
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(44, 0):    28.02    38.06    41.60    90.10    95.19    98.29 prim:  43721.76, red:   43721.76
UM TTTSOLUTION  1:  13 24(sub) 26(all), aP(44, 0)   28.02   38.06   41.60  90.10  95.19  98.29 pr:  43721.76, r:   43721.76
UM TTTSOLUTION  2:  14 24(sub) 24(all), aP(31, 0)   16.30   19.99   33.76  75.41  88.64  76.46 pr:  10344.86, r:   10344.86
UM TTTSOLUTION  3:  15 20(sub) 20(all), aP(31, 0)   45.23   45.77   47.65  68.07  77.03  73.20 pr:  86837.84, r:   86837.84
UM TTTSOLUTION  4:  16 20(sub) 18(all), aP(31, 0)   27.63   30.67   42.14  81.27  87.99  86.54 pr:  35218.16, r:   35218.16
UM TTTSOLUTION  5:  17 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
UM TTTSOLUTION  6:  18 17(sub) 17(all), aP(44, 0)   30.94   32.02   35.34  99.12  93.45 113.28 pr:  31468.59, r:   31468.59
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(44, 0):    28.02    38.06    41.60    90.10    95.19    98.29 prim:  43721.76, red:   43721.76
UM TTTSOLUTION  1:  19 24(sub) 26(all), aP(44, 0)   28.02   38.06   41.60  90.10  95.19  98.29 pr:  43721.76, r:   43721.76
UM TTTSOLUTION  2:  20 24(sub) 24(all), aP(31, 0)   16.30   19.99   33.76  75.41  88.64  76.46 pr:  10344.86, r:   10344.86
UM TTTSOLUTION  3:  21 20(sub) 20(all), aP(31, 0)   45.23   45.77   47.65  68.07  77.03  73.20 pr:  86837.84, r:   86837.84
UM TTTSOLUTION  4:  22 20(sub) 18(all), aP(31, 0)   27.63   30.67   42.14  81.27  87.99  86.54 pr:  35218.16, r:   35218.16
UM TTTSOLUTION  5:  23 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
UM TTTSOLUTION  6:  24 17(sub) 17(all), aP(44, 0)   30.94   32.02   35.34  99.12  93.45 113.28 pr:  31468.59, r:   31468.59
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(44, 0):    28.02    38.06    41.60    90.10    95.19    98.29 prim:  43721.76, red:   43721.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 24(sub) 26(all), aP(44, 0)   28.02   38.06   41.60  90.10  95.19  98.29 pr:  43721.76, r:   43721.76
UM TTTSOLUTION  2:  26 24(sub) 24(all), aP(31, 0)   16.30   19.99   33.76  75.41  88.64  76.46 pr:  10344.86, r:   10344.86
UM TTTSOLUTION  3:  27 20(sub) 20(all), aP(31, 0)   45.23   45.77   47.65  68.07  77.03  73.20 pr:  86837.84, r:   86837.84
UM TTTSOLUTION  4:  28 20(sub) 18(all), aP(31, 0)   27.63   30.67   42.14  81.27  87.99  86.54 pr:  35218.16, r:   35218.16
UM TTTSOLUTION  5:  29 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
UM TTTSOLUTION  6:  30 17(sub) 17(all), aP(44, 0)   30.94   32.02   35.34  99.12  93.45 113.28 pr:  31468.59, r:   31468.59
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(44, 0):    28.02    38.06    41.60    90.10    95.19    98.29 prim:  43721.76, red:   43721.76
UM TTTSOLUTION  1:  31 24(sub) 24(all), aP(31, 0)   16.30   19.99   33.76  75.41  88.64  76.46 pr:  10344.86, r:   10344.86
UM TTTSOLUTION  2:  32 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(31, 0):    16.30    19.99    33.76    75.41    88.64    76.46 prim:  10344.86, red:   10344.86
UM TTTSOLUTION  1:  33 24(sub) 24(all), aP(31, 0)   16.30   19.99   33.76  75.41  88.64  76.46 pr:  10344.86, r:   10344.86
UM TTTSOLUTION  2:  34 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(31, 0):    16.30    19.99    33.76    75.41    88.64    76.46 prim:  10344.86, red:   10344.86
UM TTTSOLUTION  1:  35 24(sub) 24(all), aP(31, 0)   16.30   19.99   33.76  75.41  88.64  76.46 pr:  10344.86, r:   10344.86
UM TTTSOLUTION  2:  36 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(31, 0):    16.30    19.99    33.76    75.41    88.64    76.46 prim:  10344.86, red:   10344.86
UM TTTSOLUTION  1:  37 24(sub) 24(all), aP(31, 0)   16.30   19.99   33.76  75.41  88.64  76.46 pr:  10344.86, r:   10344.86
UM TTTSOLUTION  2:  38 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(31, 0):    16.30    19.99    33.76    75.41    88.64    76.46 prim:  10344.86, red:   10344.86
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  39 24(sub) 24(all), aP(31, 0)   16.30   19.99   33.76  75.41  88.64  76.46 pr:  10344.86, r:   10344.86
UM TTTSOLUTION  2:  40 22(sub) 19(all), aP(44, 0)   26.92   35.04   42.54 103.84 103.11 111.84 pr:  33871.15, r:   33871.15
UM TTTSOLUTION  3:  41 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(31, 0):    16.30    19.99    33.76    75.41    88.64    76.46 prim:  10344.86, red:   10344.86
UM TTTSOLUTION  1:  42 24(sub) 24(all), aP(31, 0)   16.30   19.99   33.76  75.41  88.64  76.46 pr:  10344.86, r:   10344.86
UM TTTSOLUTION  2:  43 19(sub) 20(all), aP(31, 0)   63.86   68.02   72.61  76.72  68.86  62.75 pr: 260722.47, r:  260722.47
UM TTTSOLUTION  3:  44 22(sub) 19(all), aP(44, 0)   26.92   35.04   42.54 103.84 103.11 111.84 pr:  33871.15, r:   33871.15
UM TTTSOLUTION  4:  45 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
UM TTTSOLUTION  5:  46 17(sub) 15(all), aP(31, 0)   46.90   49.30   73.90  72.63  77.52  86.87 pr: 159204.60, r:  159204.60
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(31, 0):    16.30    19.99    33.76    75.41    88.64    76.46 prim:  10344.86, red:   10344.86
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  47 24(sub) 24(all), aP(31, 0)   16.30   19.99   33.76  75.41  88.64  76.46 pr:  10344.86, r:   10344.86
UM TTTSOLUTION  2:  48 22(sub) 19(all), aP(44, 0)   26.92   35.04   42.54 103.84 103.11 111.84 pr:  33871.15, r:   33871.15
UM TTTSOLUTION  3:  49 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(31, 0):    16.30    19.99    33.76    75.41    88.64    76.46 prim:  10344.86, red:   10344.86
UM TTTSOLUTION  1:  50 24(sub) 24(all), aP(31, 0)   16.30   19.99   33.76  75.41  88.64  76.46 pr:  10344.86, r:   10344.86
UM TTTSOLUTION  2:  51 22(sub) 19(all), aP(44, 0)   26.92   35.04   42.54 103.84 103.11 111.84 pr:  33871.15, r:   33871.15
UM TTTSOLUTION  3:  52 22(sub) 18(all), aP(31, 0)   34.35   38.64   40.13  82.39  78.16  72.19 pr:  49499.31, r:   49499.31
Peak table: 117(sub) 117(all)
Best cell:    24 indexed, Niggli aP(31, 0):    16.30    19.99    33.76    75.41    88.64    76.46 prim:  10344.86, red:   10344.86
Make subset: 0.00001
Make T-vectors: 0.00386
Make unit cell: 0.21147
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 24 obs out of 117 (total:117,skipped:0) (20.51%)
   UB - matrix:
       0.001163    0.000429   -0.000412   (  0.000004    0.000053    0.000003 )
       0.000976   -0.001203    0.000261   (  0.000008    0.000120    0.000007 )
      -0.000455   -0.000388   -0.000594   (  0.000009    0.000127    0.000007 )
   M - matrix:
       0.000002    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      17.9(9) 17.2(7) 37(2)       
      80(4)   74(4)   99(4) 
      V = 10624(700) 
UB fit with 24 obs out of 117 (total:117,skipped:0) (20.51%)
   UB - matrix:
       0.001098    0.000871   -0.000568   (  0.000022    0.000145    0.000051 )
       0.000928   -0.000876    0.000145   (  0.000014    0.000093    0.000033 )
      -0.000381   -0.000879   -0.000420   (  0.000004    0.000028    0.000010 )
   M - matrix:
       0.000002    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      17.9(9) 17.2(7) 37(2)       
      80(4)   74(4)   99(4) 
      V = 10624(700) 
UB fit with 24 obs out of 117 (total:117,skipped:0) (20.51%)
   UB - matrix:
       0.001098    0.000871   -0.000568   (  0.000022    0.000145    0.000051 )
       0.000928   -0.000876    0.000145   (  0.000014    0.000093    0.000033 )
      -0.000381   -0.000879   -0.000420   (  0.000004    0.000028    0.000010 )
   M - matrix:
       0.000002    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      17.9(9) 17.2(7) 37(2)       
      80(4)   74(4)   99(4) 
      V = 10624(700) 
Primitive unit cell refinement
UB fit with 24 obs out of 117 (total:117,skipped:0) (20.51%)
   UB - matrix:
       0.001098    0.000871   -0.000568   (  0.000022    0.000145    0.000051 )
       0.000928   -0.000876    0.000145   (  0.000014    0.000093    0.000033 )
      -0.000381   -0.000879   -0.000420   (  0.000004    0.000028    0.000010 )
   M - matrix:
       0.000002    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      17.9(9) 17.2(7) 37(2)       
      80(4)   74(4)   99(4) 
      V = 10624(700) 
   UB - matrix:
      -0.000302   -0.000530    0.000568   (  0.000094    0.000073    0.000051 )
       0.000731   -0.001072   -0.000145   (  0.000060    0.000047    0.000033 )
       0.001299    0.000801    0.000420   (  0.000018    0.000014    0.000010 )
   M - matrix:
       0.000002    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 117 (total:117,skipped:0) (20.51%)
    unit cell:
      17.2(6)  17.9(8) 36(2)       
      98(5)   103(4)   99(3) 
      V = 10624(900) 
   UB - matrix:
      -0.000388   -0.000463    0.000623   (  0.000469    0.000367    0.000255 )
       0.000729   -0.001070   -0.000138   (  0.000328    0.000256    0.000178 )
       0.001715    0.000483    0.000193   (  0.000409    0.000320    0.000223 )
   M - matrix:
       0.000004    0.000000   -0.000000   (  0.000002    0.000001    0.000001 )
       0.000000    0.000002   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000001    0.000000    0.000000 )
UB fit with 6 obs out of 39 (total:39,skipped:0) (15.38%)
    unit cell:
      13(3)  20(5)  38(13)       
      87(20) 90(20) 95(19) 
      V = 9939(4000) 
   UB - matrix:
       0.000026   -0.000779    0.000400   (  0.000199    0.000155    0.000108 )
       0.000998   -0.001276   -0.000283   (  0.000210    0.000163    0.000114 )
       0.001874    0.000360    0.000108   (  0.000452    0.000352    0.000246 )
   M - matrix:
       0.000005   -0.000001   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 6 obs out of 39 (total:39,skipped:0) (15.38%)
    unit cell:
      12(3)  17(3)  50(10)       
      96(17) 87(20) 79(20) 
      V = 9910(3000) 
   UB - matrix:
       0.000026   -0.000779    0.000400   (  0.000199    0.000155    0.000108 )
       0.000998   -0.001276   -0.000283   (  0.000210    0.000163    0.000114 )
       0.001874    0.000360    0.000108   (  0.000452    0.000352    0.000246 )
   M - matrix:
       0.000005   -0.000001   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 6 obs out of 39 (total:39,skipped:0) (15.38%)
    unit cell:
      12(3)  17(3)  50(10)       
      96(17) 87(20) 79(20) 
      V = 9910(3000) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 15.4%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 30.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 11.1%
FINDCENTERHKLSHIFT INFO: indexation on full set 15.4%; starting indexation 15.4%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

   UB - matrix:
       0.000026   -0.000779    0.000400   (  0.000199    0.000155    0.000108 )
       0.000998   -0.001276   -0.000283   (  0.000210    0.000163    0.000114 )
       0.001874    0.000360    0.000108   (  0.000452    0.000352    0.000246 )
   M - matrix:
       0.000005   -0.000001   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 6 obs out of 39 (total:39,skipped:0) (15.38%)
    unit cell:
      12(3)  17(3)  50(10)       
      96(17) 87(20) 79(20) 
      V = 9910(3000) 
   UB - matrix:
       0.000026   -0.000779    0.000400   (  0.000199    0.000155    0.000108 )
       0.000998   -0.001276   -0.000283   (  0.000210    0.000163    0.000114 )
       0.001874    0.000360    0.000108   (  0.000452    0.000352    0.000246 )
   M - matrix:
       0.000005   -0.000001   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 6 obs out of 39 (total:39,skipped:0) (15.38%)
    unit cell:
      12(3)  17(3)  50(10)       
      96(17) 87(20) 79(20) 
      V = 9910(3000) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:36 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:36 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 100 peaks in the peak location table
100 peak locations are merged to 42 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 42 unindexed peaks to the CrysAlis peak table (42 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:36 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
121 peak differences on 14 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745796!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:   2 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:   3 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:   4 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:   5 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:   6 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:   7 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:   8 20(sub) 23(all), aP(31, 0)   37.99   49.48   54.97  82.71  78.79  80.65 pr:  99519.24, r:   99519.24
UM TTTSOLUTION  3:   9 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:  11 20(sub) 23(all), aP(31, 0)   37.99   49.48   54.97  82.71  78.79  80.65 pr:  99519.24, r:   99519.24
UM TTTSOLUTION  3:  12 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:  13 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:  14 20(sub) 23(all), aP(31, 0)   37.99   49.48   54.97  82.71  78.79  80.65 pr:  99519.24, r:   99519.24
UM TTTSOLUTION  3:  15 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:  17 20(sub) 23(all), aP(31, 0)   37.99   49.48   54.97  82.71  78.79  80.65 pr:  99519.24, r:   99519.24
UM TTTSOLUTION  3:  18 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  4:  19 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
UM TTTSOLUTION  5:  20 20(sub) 18(all), aP(31, 0)   30.31   63.15   66.81  67.03  84.28  88.40 pr: 117153.00, r:  117153.00
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:  21 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  22 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  23 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  4:  24 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
UM TTTSOLUTION  5:  25 20(sub) 18(all), aP(31, 0)   30.31   63.15   66.81  67.03  84.28  88.40 pr: 117153.00, r:  117153.00
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  26 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  27 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  28 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  4:  29 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
UM TTTSOLUTION  5:  30 20(sub) 18(all), aP(31, 0)   30.31   63.15   66.81  67.03  84.28  88.40 pr: 117153.00, r:  117153.00
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  31 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  32 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  33 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  4:  34 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
UM TTTSOLUTION  5:  35 20(sub) 18(all), aP(31, 0)   30.31   63.15   66.81  67.03  84.28  88.40 pr: 117153.00, r:  117153.00
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  36 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  37 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  38 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  4:  39 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  41 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  42 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  4:  43 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  44 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  45 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  46 26(sub) 22(all), aP(44, 0)   17.39   34.73   39.56  98.63  98.74 102.33 pr:  22649.48, r:   22649.48
UM TTTSOLUTION  4:  47 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  5:  48 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
Make subset: 0.00001
Make T-vectors: 0.00643
Make unit cell: 0.14109
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
   UB - matrix:
      -0.000411   -0.000355   -0.000186   (  0.000199    0.000155    0.000108 )
      -0.000570    0.000098    0.000155   (  0.000210    0.000163    0.000114 )
      -0.000193    0.000287   -0.000231   (  0.000452    0.000352    0.000246 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
Primitive unit cell refinement
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745796!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00218
Make T-vectors: 0.14285
Make unit cell: 0.06538
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 0 obs out of 42 (total:42,skipped:0) (0.00%)
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.000026   -0.000779    0.000400   (  0.000199    0.000155    0.000108 )
       0.000998   -0.001276   -0.000283   (  0.000210    0.000163    0.000114 )
       0.001874    0.000360    0.000108   (  0.000452    0.000352    0.000246 )
   M - matrix:
       0.000005   -0.000001   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 6 obs out of 42 (total:42,skipped:0) (14.29%)
    unit cell:
      12(3)  17(3)  50(10)       
      96(17) 87(20) 79(20) 
      V = 9910(3000) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:36 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:36 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 110 peaks in the peak location table
110 peak locations are merged to 44 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 44 unindexed peaks to the CrysAlis peak table (44 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:36 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
121 peak differences on 16 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745797!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:   2 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
UM TTTSOLUTION  3:   3 21(sub) 19(all), aP(31, 0)   74.94   79.50   82.12  86.83  75.57  83.65 pr: 470718.28, r:  470718.28
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:   4 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:   5 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
UM TTTSOLUTION  3:   6 21(sub) 19(all), aP(31, 0)   74.94   79.50   82.12  86.83  75.57  83.65 pr: 470718.28, r:  470718.28
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:   7 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:   8 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
UM TTTSOLUTION  3:   9 21(sub) 19(all), aP(31, 0)   74.94   79.50   82.12  86.83  75.57  83.65 pr: 470718.28, r:  470718.28
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:  10 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:  11 20(sub) 23(all), aP(31, 0)   37.99   49.48   54.97  82.71  78.79  80.65 pr:  99519.24, r:   99519.24
UM TTTSOLUTION  3:  12 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
UM TTTSOLUTION  4:  13 21(sub) 19(all), aP(31, 0)   74.94   79.50   82.12  86.83  75.57  83.65 pr: 470718.28, r:  470718.28
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  14 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:  15 20(sub) 23(all), aP(31, 0)   37.99   49.48   54.97  82.71  78.79  80.65 pr:  99519.24, r:   99519.24
UM TTTSOLUTION  3:  16 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
UM TTTSOLUTION  4:  17 21(sub) 19(all), aP(31, 0)   74.94   79.50   82.12  86.83  75.57  83.65 pr: 470718.28, r:  470718.28
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:  18 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:  19 20(sub) 23(all), aP(31, 0)   37.99   49.48   54.97  82.71  78.79  80.65 pr:  99519.24, r:   99519.24
UM TTTSOLUTION  3:  20 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
UM TTTSOLUTION  4:  21 21(sub) 19(all), aP(31, 0)   74.94   79.50   82.12  86.83  75.57  83.65 pr: 470718.28, r:  470718.28
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:  23 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
UM TTTSOLUTION  3:  24 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
UM TTTSOLUTION  4:  25 21(sub) 19(all), aP(31, 0)   74.94   79.50   82.12  86.83  75.57  83.65 pr: 470718.28, r:  470718.28
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:  26 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  27 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  28 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
UM TTTSOLUTION  4:  29 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
UM TTTSOLUTION  5:  30 21(sub) 19(all), aP(31, 0)   74.94   79.50   82.12  86.83  75.57  83.65 pr: 470718.28, r:  470718.28
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  31 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  32 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  33 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
UM TTTSOLUTION  4:  34 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
UM TTTSOLUTION  5:  35 21(sub) 19(all), aP(31, 0)   74.94   79.50   82.12  86.83  75.57  83.65 pr: 470718.28, r:  470718.28
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  36 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  37 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  38 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
UM TTTSOLUTION  4:  39 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
UM TTTSOLUTION  5:  40 21(sub) 19(all), aP(31, 0)   74.94   79.50   82.12  86.83  75.57  83.65 pr: 470718.28, r:  470718.28
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  41 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  42 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  43 21(sub) 24(all), aP(31, 0)   32.57   33.82   64.72  88.75  78.32  86.28 pr:  69672.59, r:   69672.59
UM TTTSOLUTION  4:  44 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
UM TTTSOLUTION  5:  45 24(sub) 20(all), aP(44, 0)   13.67   19.69   20.75 104.75 107.77  96.24 pr:   5039.81, r:    5039.81
UM TTTSOLUTION  6:  46 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
UM TTTSOLUTION  7:  47 21(sub) 19(all), aP(31, 0)   74.94   79.50   82.12  86.83  75.57  83.65 pr: 470718.28, r:  470718.28
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  48 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  49 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  50 21(sub) 24(all), aP(31, 0)   32.57   33.82   64.72  88.75  78.32  86.28 pr:  69672.59, r:   69672.59
UM TTTSOLUTION  4:  51 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
UM TTTSOLUTION  5:  52 24(sub) 20(all), aP(44, 0)   13.67   19.69   20.75 104.75 107.77  96.24 pr:   5039.81, r:    5039.81
UM TTTSOLUTION  6:  53 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
UM TTTSOLUTION  7:  54 21(sub) 19(all), aP(31, 0)   74.94   79.50   82.12  86.83  75.57  83.65 pr: 470718.28, r:  470718.28
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  55 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  56 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  57 21(sub) 24(all), aP(31, 0)   32.57   33.82   64.72  88.75  78.32  86.28 pr:  69672.59, r:   69672.59
UM TTTSOLUTION  4:  58 26(sub) 22(all), aP(44, 0)   17.39   34.73   39.56  98.63  98.74 102.33 pr:  22649.48, r:   22649.48
UM TTTSOLUTION  5:  59 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
UM TTTSOLUTION  6:  60 24(sub) 20(all), aP(44, 0)   13.67   19.69   20.75 104.75 107.77  96.24 pr:   5039.81, r:    5039.81
UM TTTSOLUTION  7:  61 25(sub) 20(all), aP(31, 0)   22.99   40.76   58.96  79.60  80.37  80.12 pr:  53018.35, r:   53018.35
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
Make subset: 0.00001
Make T-vectors: 0.00332
Make unit cell: 0.12717
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
   UB - matrix:
      -0.000411   -0.000355   -0.000186   (  0.000199    0.000155    0.000108 )
      -0.000570    0.000098    0.000155   (  0.000210    0.000163    0.000114 )
      -0.000193    0.000287   -0.000231   (  0.000452    0.000352    0.000246 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
Primitive unit cell refinement
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745797!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00231
Make T-vectors: 0.15625
Make unit cell: 0.09731
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 0 obs out of 44 (total:44,skipped:0) (0.00%)
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:37 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:37 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 114 peaks in the peak location table
114 peak locations are merged to 44 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 44 unindexed peaks to the CrysAlis peak table (44 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:37 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
121 peak differences on 16 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745797!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:   2 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:   3 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:   4 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:   5 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:   6 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:   7 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:   8 20(sub) 23(all), aP(31, 0)   37.99   49.48   54.97  82.71  78.79  80.65 pr:  99519.24, r:   99519.24
UM TTTSOLUTION  3:   9 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  2:  11 20(sub) 23(all), aP(31, 0)   37.99   49.48   54.97  82.71  78.79  80.65 pr:  99519.24, r:   99519.24
UM TTTSOLUTION  3:  12 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(31, 0):    74.13    74.65    85.09    65.23    86.86    65.73 prim: 385825.80, red:  385825.80
UM TTTSOLUTION  1:  13 25(sub) 25(all), aP(31, 0)   23.55   38.24   49.72  76.24  78.58  83.69 pr:  42540.87, r:   42540.87
UM TTTSOLUTION  2:  14 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  15 20(sub) 23(all), aP(31, 0)   37.99   49.48   54.97  82.71  78.79  80.65 pr:  99519.24, r:   99519.24
UM TTTSOLUTION  4:  16 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    25 indexed, Niggli aP(31, 0):    23.55    38.24    49.72    76.24    78.58    83.69 prim:  42540.87, red:   42540.87
UM TTTSOLUTION  1:  17 25(sub) 25(all), aP(31, 0)   23.55   38.24   49.72  76.24  78.58  83.69 pr:  42540.87, r:   42540.87
UM TTTSOLUTION  2:  18 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  19 20(sub) 23(all), aP(31, 0)   37.99   49.48   54.97  82.71  78.79  80.65 pr:  99519.24, r:   99519.24
UM TTTSOLUTION  4:  20 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  5:  21 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
UM TTTSOLUTION  6:  22 20(sub) 18(all), aP(31, 0)   30.31   63.15   66.81  67.03  84.28  88.40 pr: 117153.00, r:  117153.00
Peak table: 121(sub) 121(all)
Best cell:    25 indexed, Niggli aP(31, 0):    23.55    38.24    49.72    76.24    78.58    83.69 prim:  42540.87, red:   42540.87
UM TTTSOLUTION  1:  23 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  24 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  25 25(sub) 25(all), aP(31, 0)   23.55   38.24   49.72  76.24  78.58  83.69 pr:  42540.87, r:   42540.87
UM TTTSOLUTION  4:  26 26(sub) 24(all), aP(31, 0)   35.38   55.36   59.60  80.32  82.87  78.15 pr: 112140.93, r:  112140.93
UM TTTSOLUTION  5:  27 26(sub) 22(all), aP(44, 0)   17.39   34.73   39.56  98.63  98.74 102.33 pr:  22649.48, r:   22649.48
UM TTTSOLUTION  6:  28 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  7:  29 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  30 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  31 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  32 25(sub) 25(all), aP(31, 0)   23.55   38.24   49.72  76.24  78.58  83.69 pr:  42540.87, r:   42540.87
UM TTTSOLUTION  4:  33 26(sub) 24(all), aP(31, 0)   35.38   55.36   59.60  80.32  82.87  78.15 pr: 112140.93, r:  112140.93
UM TTTSOLUTION  5:  34 26(sub) 22(all), aP(44, 0)   17.39   34.73   39.56  98.63  98.74 102.33 pr:  22649.48, r:   22649.48
UM TTTSOLUTION  6:  35 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  7:  36 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  37 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  38 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  39 25(sub) 25(all), aP(31, 0)   23.55   38.24   49.72  76.24  78.58  83.69 pr:  42540.87, r:   42540.87
UM TTTSOLUTION  4:  40 26(sub) 24(all), aP(31, 0)   35.38   55.36   59.60  80.32  82.87  78.15 pr: 112140.93, r:  112140.93
UM TTTSOLUTION  5:  41 26(sub) 22(all), aP(44, 0)   17.39   34.73   39.56  98.63  98.74 102.33 pr:  22649.48, r:   22649.48
UM TTTSOLUTION  6:  42 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  7:  43 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  44 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  45 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  46 25(sub) 25(all), aP(31, 0)   23.55   38.24   49.72  76.24  78.58  83.69 pr:  42540.87, r:   42540.87
UM TTTSOLUTION  4:  47 26(sub) 24(all), aP(31, 0)   35.38   55.36   59.60  80.32  82.87  78.15 pr: 112140.93, r:  112140.93
UM TTTSOLUTION  5:  48 26(sub) 22(all), aP(44, 0)   17.39   34.73   39.56  98.63  98.74 102.33 pr:  22649.48, r:   22649.48
UM TTTSOLUTION  6:  49 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  7:  50 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  51 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  52 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  53 25(sub) 25(all), aP(31, 0)   23.55   38.24   49.72  76.24  78.58  83.69 pr:  42540.87, r:   42540.87
UM TTTSOLUTION  4:  54 26(sub) 24(all), aP(31, 0)   35.38   55.36   59.60  80.32  82.87  78.15 pr: 112140.93, r:  112140.93
UM TTTSOLUTION  5:  55 26(sub) 22(all), aP(44, 0)   17.39   34.73   39.56  98.63  98.74 102.33 pr:  22649.48, r:   22649.48
UM TTTSOLUTION  6:  56 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  7:  57 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  58 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  59 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  3:  60 25(sub) 25(all), aP(31, 0)   23.55   38.24   49.72  76.24  78.58  83.69 pr:  42540.87, r:   42540.87
UM TTTSOLUTION  4:  61 26(sub) 24(all), aP(31, 0)   35.38   55.36   59.60  80.32  82.87  78.15 pr: 112140.93, r:  112140.93
UM TTTSOLUTION  5:  62 26(sub) 22(all), aP(44, 0)   17.39   34.73   39.56  98.63  98.74 102.33 pr:  22649.48, r:   22649.48
UM TTTSOLUTION  6:  63 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
UM TTTSOLUTION  7:  64 25(sub) 21(all), aP(31, 0)   42.59   72.65   74.11  64.77  79.78  85.89 pr: 204142.58, r:  204142.58
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  65 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  66 33(sub) 27(all), aP(31, 0)   50.10   56.36   65.97  83.85  76.87  89.65 pr: 180316.63, r:  180316.63
UM TTTSOLUTION  3:  67 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  4:  68 25(sub) 25(all), aP(31, 0)   23.55   38.24   49.72  76.24  78.58  83.69 pr:  42540.87, r:   42540.87
UM TTTSOLUTION  5:  69 26(sub) 24(all), aP(31, 0)   35.38   55.36   59.60  80.32  82.87  78.15 pr: 112140.93, r:  112140.93
UM TTTSOLUTION  6:  70 26(sub) 22(all), aP(44, 0)   17.39   34.73   39.56  98.63  98.74 102.33 pr:  22649.48, r:   22649.48
UM TTTSOLUTION  7:  71 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
UM TTTSOLUTION  1:  72 28(sub) 28(all), aP(44, 0)   34.92   54.18   75.96  94.69  97.22  95.15 pr: 141351.62, r:  141351.62
UM TTTSOLUTION  2:  73 33(sub) 27(all), aP(31, 0)   50.10   56.36   65.97  83.85  76.87  89.65 pr: 180316.63, r:  180316.63
UM TTTSOLUTION  3:  74 28(sub) 26(all), aP(31, 0)   74.13   74.65   85.09  65.23  86.86  65.73 pr: 385825.80, r:  385825.80
UM TTTSOLUTION  4:  75 25(sub) 25(all), aP(31, 0)   23.55   38.24   49.72  76.24  78.58  83.69 pr:  42540.87, r:   42540.87
UM TTTSOLUTION  5:  76 26(sub) 24(all), aP(31, 0)   35.38   55.36   59.60  80.32  82.87  78.15 pr: 112140.93, r:  112140.93
UM TTTSOLUTION  6:  77 26(sub) 22(all), aP(44, 0)   17.39   34.73   39.56  98.63  98.74 102.33 pr:  22649.48, r:   22649.48
UM TTTSOLUTION  7:  78 25(sub) 21(all), aP(31, 0)   23.61   40.49   58.46  80.33  83.06  82.07 pr:  54286.45, r:   54286.45
Peak table: 121(sub) 121(all)
Best cell:    28 indexed, Niggli aP(44, 0):    34.92    54.18    75.96    94.69    97.22    95.15 prim: 141351.62, red:  141351.62
Make subset: 0.00001
Make T-vectors: 0.00370
Make unit cell: 0.15632
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
Primitive unit cell refinement
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 121 (total:121,skipped:0) (23.14%)
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745797!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 44(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00212
Make T-vectors: 0.14319
Make unit cell: 0.07822
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 0 obs out of 44 (total:44,skipped:0) (0.00%)
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:38 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:38 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 124 peaks in the peak location table
124 peak locations are merged to 49 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 49 unindexed peaks to the CrysAlis peak table (49 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:38 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
129 peak differences on 18 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745798!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03051
Make unit cell: 0.03609
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745798!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00209
Make T-vectors: 0.16862
Make unit cell: 0.06397
   UB - matrix:
      -0.000430   -0.000334   -0.000168   (  0.000021    0.000023    0.000019 )
      -0.000571    0.000099    0.000156   (  0.000018    0.000019    0.000016 )
      -0.000213    0.000309   -0.000213   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 0 obs out of 49 (total:49,skipped:0) (0.00%)
    unit cell:
      34(1) 54(2) 81(3)       
      92(3) 97(3) 93(3) 
      V = 146851(8000) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:38 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:38 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 134 peaks in the peak location table
134 peak locations are merged to 51 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 51 unindexed peaks to the CrysAlis peak table (51 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:38 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
131 peak differences on 19 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745798!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 11(sub) 10(all), aP(31, 0)   25.72   26.88   42.58  85.34  87.82  61.77 pr:  25853.19, r:   25853.19
Peak table: 131(sub) 131(all)
Best cell:    11 indexed, Niggli aP(31, 0):    25.72    26.88    42.58    85.34    87.82    61.77 prim:  25853.19, red:   25853.19
UM TTTSOLUTION  1:   2 11(sub) 10(all), aP(31, 0)   25.72   26.88   42.58  85.34  87.82  61.77 pr:  25853.19, r:   25853.19
Peak table: 131(sub) 131(all)
Best cell:    11 indexed, Niggli aP(31, 0):    25.72    26.88    42.58    85.34    87.82    61.77 prim:  25853.19, red:   25853.19
UM TTTSOLUTION  1:   3 11(sub) 10(all), aP(31, 0)   25.72   26.88   42.58  85.34  87.82  61.77 pr:  25853.19, r:   25853.19
Peak table: 131(sub) 131(all)
Best cell:    11 indexed, Niggli aP(31, 0):    25.72    26.88    42.58    85.34    87.82    61.77 prim:  25853.19, red:   25853.19
UM TTTSOLUTION  1:   4 11(sub) 10(all), aP(31, 0)   25.72   26.88   42.58  85.34  87.82  61.77 pr:  25853.19, r:   25853.19
Peak table: 131(sub) 131(all)
Best cell:    11 indexed, Niggli aP(31, 0):    25.72    26.88    42.58    85.34    87.82    61.77 prim:  25853.19, red:   25853.19
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 11(sub) 10(all), aP(31, 0)   25.72   26.88   42.58  85.34  87.82  61.77 pr:  25853.19, r:   25853.19
Peak table: 131(sub) 131(all)
Best cell:    11 indexed, Niggli aP(31, 0):    25.72    26.88    42.58    85.34    87.82    61.77 prim:  25853.19, red:   25853.19
UM TTTSOLUTION  1:   6 11(sub) 10(all), aP(31, 0)   25.72   26.88   42.58  85.34  87.82  61.77 pr:  25853.19, r:   25853.19
Peak table: 131(sub) 131(all)
Best cell:    11 indexed, Niggli aP(31, 0):    25.72    26.88    42.58    85.34    87.82    61.77 prim:  25853.19, red:   25853.19
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 11(sub) 10(all), aP(31, 0)   25.72   26.88   42.58  85.34  87.82  61.77 pr:  25853.19, r:   25853.19
Peak table: 131(sub) 131(all)
Best cell:    11 indexed, Niggli aP(31, 0):    25.72    26.88    42.58    85.34    87.82    61.77 prim:  25853.19, red:   25853.19
UM TTTSOLUTION  1:   8 11(sub) 10(all), aP(31, 0)   25.72   26.88   42.58  85.34  87.82  61.77 pr:  25853.19, r:   25853.19
Peak table: 131(sub) 131(all)
Best cell:    11 indexed, Niggli aP(31, 0):    25.72    26.88    42.58    85.34    87.82    61.77 prim:  25853.19, red:   25853.19
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 11(sub) 10(all), aP(31, 0)   25.72   26.88   42.58  85.34  87.82  61.77 pr:  25853.19, r:   25853.19
Peak table: 131(sub) 131(all)
Best cell:    11 indexed, Niggli aP(31, 0):    25.72    26.88    42.58    85.34    87.82    61.77 prim:  25853.19, red:   25853.19
UM TTTSOLUTION  1:  10 11(sub) 10(all), aP(31, 0)   25.72   26.88   42.58  85.34  87.82  61.77 pr:  25853.19, r:   25853.19
Peak table: 131(sub) 131(all)
Best cell:    11 indexed, Niggli aP(31, 0):    25.72    26.88    42.58    85.34    87.82    61.77 prim:  25853.19, red:   25853.19
Make subset: 0.00001
Make T-vectors: 0.01876
Make unit cell: 0.05240
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 8 obs out of 131 (total:131,skipped:0) (6.11%)
   UB - matrix:
      -0.000432    0.000348    0.000526   (  0.000021    0.000023    0.000019 )
      -0.000826   -0.000219   -0.000092   (  0.000018    0.000019    0.000016 )
       0.000598   -0.000980    0.000254   (  0.000007    0.000007    0.000006 )
   M - matrix:
       0.000001   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      25.47(8) 26.9(3) 43.1(3)       
      85.0(10) 88.0(5) 62(1)   
      V = 25970(300) 
UB fit with 8 obs out of 131 (total:131,skipped:0) (6.11%)
   UB - matrix:
      -0.000442    0.000344    0.000517   (  0.000002    0.000001    0.000001 )
      -0.000832   -0.000221   -0.000097   (  0.000001    0.000001    0.000001 )
       0.000599   -0.000978    0.000254   (  0.000019    0.000015    0.000014 )
   M - matrix:
       0.000001   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      25.47(8) 26.9(3) 43.1(3)       
      85.0(10) 88.0(5) 62(1)   
      V = 25970(300) 
UB fit with 10 obs out of 131 (total:131,skipped:0) (7.63%)
   UB - matrix:
      -0.000442    0.000344    0.000517   (  0.000002    0.000001    0.000001 )
      -0.000832   -0.000221   -0.000097   (  0.000001    0.000001    0.000001 )
       0.000599   -0.000978    0.000254   (  0.000019    0.000015    0.000014 )
   M - matrix:
       0.000001   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      26.06(17) 26.3(4) 44.1(3)       
      85(1)     85.5(6) 62(1)   
      V = 26643(400) 
Primitive unit cell refinement
UB fit with 8 obs out of 131 (total:131,skipped:0) (6.11%)
   UB - matrix:
      -0.000432    0.000348    0.000526   (  0.000002    0.000001    0.000001 )
      -0.000826   -0.000219   -0.000092   (  0.000001    0.000001    0.000001 )
       0.000598   -0.000980    0.000254   (  0.000019    0.000015    0.000014 )
   M - matrix:
       0.000001   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      25.47(8) 26.9(3) 43.1(3)       
      85.0(10) 88.0(5) 62(1)   
      V = 25970(300) 
   UB - matrix:
      -0.000442    0.000344    0.000517   (  0.000002    0.000001    0.000001 )
      -0.000832   -0.000221   -0.000097   (  0.000001    0.000001    0.000001 )
       0.000599   -0.000978    0.000254   (  0.000019    0.000015    0.000014 )
   M - matrix:
       0.000001   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 131 (total:131,skipped:0) (7.63%)
    unit cell:
      25.47(8) 26.9(3) 43.1(3)       
      85.0(10) 88.0(5) 62(1)   
      V = 25970(300) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745798!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 51(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00207
Make T-vectors: 0.18084
Make unit cell: 0.07113
   UB - matrix:
      -0.000442    0.000344    0.000517   (  0.000002    0.000001    0.000001 )
      -0.000832   -0.000221   -0.000097   (  0.000001    0.000001    0.000001 )
       0.000599   -0.000978    0.000254   (  0.000019    0.000015    0.000014 )
   M - matrix:
       0.000001   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 1 obs out of 51 (total:51,skipped:0) (1.96%)
    unit cell:
      25.47(8) 26.9(3) 43.1(3)       
      85.0(10) 88.0(5) 62(1)   
      V = 25970(300) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:39 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:39 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 145 peaks in the peak location table
145 peak locations are merged to 54 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 54 unindexed peaks to the CrysAlis peak table (54 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:39 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
137 peak differences on 21 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745799!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 8(sub) 8(all), aP(44, 0)   14.80   27.81   44.09  98.67  90.84  99.68 pr:  17674.66, r:   17674.66
Peak table: 137(sub) 137(all)
Best cell:     8 indexed, Niggli aP(44, 0):    14.80    27.81    44.09    98.67    90.84    99.68 prim:  17674.66, red:   17674.66
UM TTTSOLUTION  1:   2 8(sub) 8(all), aP(44, 0)   14.80   27.81   44.09  98.67  90.84  99.68 pr:  17674.66, r:   17674.66
Peak table: 137(sub) 137(all)
Best cell:     8 indexed, Niggli aP(44, 0):    14.80    27.81    44.09    98.67    90.84    99.68 prim:  17674.66, red:   17674.66
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   3 18(sub) 16(all), aP(44, 0)   12.38   15.45   25.82 105.08  96.31 106.76 pr:   4472.81, r:    4472.81
Peak table: 137(sub) 137(all)
Best cell:    18 indexed, Niggli aP(44, 0):    12.38    15.45    25.82   105.08    96.31   106.76 prim:   4472.81, red:    4472.81
UM TTTSOLUTION  1:   4 18(sub) 16(all), aP(44, 0)   12.38   15.45   25.82 105.08  96.31 106.76 pr:   4472.81, r:    4472.81
Peak table: 137(sub) 137(all)
Best cell:    18 indexed, Niggli aP(44, 0):    12.38    15.45    25.82   105.08    96.31   106.76 prim:   4472.81, red:    4472.81
UM TTTSOLUTION  1:   5 18(sub) 16(all), aP(44, 0)   12.38   15.45   25.82 105.08  96.31 106.76 pr:   4472.81, r:    4472.81
Peak table: 137(sub) 137(all)
Best cell:    18 indexed, Niggli aP(44, 0):    12.38    15.45    25.82   105.08    96.31   106.76 prim:   4472.81, red:    4472.81
UM TTTSOLUTION  1:   6 18(sub) 16(all), aP(44, 0)   12.38   15.45   25.82 105.08  96.31 106.76 pr:   4472.81, r:    4472.81
Peak table: 137(sub) 137(all)
Best cell:    18 indexed, Niggli aP(44, 0):    12.38    15.45    25.82   105.08    96.31   106.76 prim:   4472.81, red:    4472.81
Make subset: 0.00002
Make T-vectors: 0.01384
Make unit cell: 0.05037
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 12 obs out of 137 (total:137,skipped:0) (8.76%)
   UB - matrix:
      -0.000834   -0.001423   -0.000837   (  0.000002    0.000001    0.000001 )
       0.001237    0.000869   -0.000535   (  0.000001    0.000001    0.000001 )
       0.001563   -0.000633    0.000261   (  0.000019    0.000015    0.000014 )
   M - matrix:
       0.000003    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       14.0(8) 14.3(8)  25(1)       
      100(4)   94(4)   103(5) 
      V = 4807(400) 
UB fit with 12 obs out of 137 (total:137,skipped:0) (8.76%)
   UB - matrix:
      -0.000682   -0.001293   -0.000834   (  0.000135    0.000123    0.000003 )
       0.001233    0.000864   -0.000536   (  0.000069    0.000063    0.000002 )
       0.001192   -0.000973    0.000248   (  0.000123    0.000112    0.000003 )
   M - matrix:
       0.000003    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       14.0(8) 14.3(8)  25(1)       
      100(4)   94(4)   103(5) 
      V = 4807(400) 
UB fit with 16 obs out of 137 (total:137,skipped:0) (11.68%)
   UB - matrix:
      -0.000679   -0.001285   -0.000833   (  0.000111    0.000103    0.000003 )
       0.001231    0.000865   -0.000535   (  0.000059    0.000054    0.000001 )
       0.001099   -0.001049    0.000247   (  0.000117    0.000108    0.000003 )
   M - matrix:
       0.000003    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.5(7) 14.0(8)  25.1(9)       
      100(4)   93(4)   103(4)   
      V = 4867(300) 
Primitive unit cell refinement
UB fit with 12 obs out of 137 (total:137,skipped:0) (8.76%)
   UB - matrix:
      -0.000682   -0.001293   -0.000834   (  0.000135    0.000123    0.000003 )
       0.001233    0.000864   -0.000536   (  0.000069    0.000063    0.000002 )
       0.001192   -0.000973    0.000248   (  0.000123    0.000112    0.000003 )
   M - matrix:
       0.000003    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       14.0(8) 14.3(8)  25(1)       
      100(4)   94(4)   103(5) 
      V = 4807(400) 
   UB - matrix:
      -0.000679   -0.001285   -0.000833   (  0.000111    0.000103    0.000003 )
       0.001231    0.000865   -0.000535   (  0.000059    0.000054    0.000001 )
       0.001099   -0.001049    0.000247   (  0.000117    0.000108    0.000003 )
   M - matrix:
       0.000003    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 137 (total:137,skipped:0) (11.68%)
    unit cell:
      14.5(7) 14.0(8)  25.1(9)       
      100(4)   93(4)   103(4)   
      V = 4867(300) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 54 (total:54,skipped:0) (9.26%)
    unit cell:
      14.5(7) 14.0(8)  25.1(9)       
      100(4)   93(4)   103(4)   
      V = 4867(300) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 54 (total:54,skipped:0) (9.26%)
    unit cell:
      14.5(7) 14.0(8)  25.1(9)       
      100(4)   93(4)   103(4)   
      V = 4867(300) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 54 (total:54,skipped:0) (9.26%)
    unit cell:
      14.5(7) 14.0(8)  25.1(9)       
      100(4)   93(4)   103(4)   
      V = 4867(300) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 9.3%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 0.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 11.7%
 New detector origin: x=381.012 y=193.651 (8.8% indexed)
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 8.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 11.7%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 7.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 11.7%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 3.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 11.7%
FINDCENTERHKLSHIFT INFO: indexation on full set 3.7%; starting indexation 9.3%
FINDCENTERHKLSHIFT INFO: final x, y: 381.01, 193.65

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 54 (total:54,skipped:0) (9.26%)
    unit cell:
      14(11) 14(7)  25(14)       
      100(5)  93(5) 103(5)  
      V = 4867(5) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 54 (total:54,skipped:0) (9.26%)
    unit cell:
      14(11) 14(7)  25(14)       
      100(5)  93(5) 103(5)  
      V = 4867(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:39 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:39 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 150 peaks in the peak location table
150 peak locations are merged to 54 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 54 unindexed peaks to the CrysAlis peak table (54 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:39 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
131 peak differences on 22 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745799!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.02687
Make unit cell: 0.04997
Primitive unit cell refinement
UB fit with 16 obs out of 131 (total:131,skipped:0) (12.21%)
   UB - matrix:
      -0.000679   -0.001285   -0.000833   (  0.000111    0.000103    0.000003 )
       0.001231    0.000865   -0.000535   (  0.000059    0.000054    0.000001 )
       0.001099   -0.001049    0.000247   (  0.000117    0.000108    0.000003 )
   M - matrix:
       0.000003    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.5(7) 14.0(8)  25.1(9)       
      100(4)   93(4)   103(4)   
      V = 4867(300) 
   UB - matrix:
       0.001285    0.000679    0.000833   (  0.000103    0.000111    0.000003 )
      -0.000865   -0.001231    0.000535   (  0.000054    0.000059    0.000001 )
       0.001049   -0.001099   -0.000247   (  0.000108    0.000117    0.000003 )
   M - matrix:
       0.000003    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 131 (total:131,skipped:0) (12.21%)
    unit cell:
      14.0(8) 14.5(7)  25.1(9)       
      93(4)   100(4)   103(4)   
      V = 4867(300) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745799!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00211
Make T-vectors: 0.18399
Make unit cell: 0.06701
   UB - matrix:
       0.001285    0.000679    0.000833   (  0.000103    0.000111    0.000003 )
      -0.000865   -0.001231    0.000535   (  0.000054    0.000059    0.000001 )
       0.001049   -0.001099   -0.000247   (  0.000108    0.000117    0.000003 )
   M - matrix:
       0.000003    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 5 obs out of 54 (total:54,skipped:0) (9.26%)
    unit cell:
      14.0(8) 14.5(7)  25.1(9)       
      93(4)   100(4)   103(4)   
      V = 4867(300) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 54 (total:54,skipped:0) (9.26%)
    unit cell:
      14.5(7) 14.0(8)  25.1(9)       
      100(4)   93(3)   103(4)   
      V = 4867(300) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:40 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:40 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 155 peaks in the peak location table
155 peak locations are merged to 56 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 56 unindexed peaks to the CrysAlis peak table (56 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:40 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
131 peak differences on 24 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745800!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 131(sub) 131(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03024
Make unit cell: 0.04186
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745800!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 56(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00207
Make T-vectors: 0.19541
Make unit cell: 0.06696
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000103    0.000111    0.000003 )
       0.000000    0.025000    0.000000   (  0.000054    0.000059    0.000001 )
       0.000000    0.000000    0.025000   (  0.000108    0.000117    0.000003 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000005    0.000003    0.000003 )
       0.000000    0.000625    0.000000   (  0.000003    0.000003    0.000003 )
       0.000000    0.000000    0.000625   (  0.000003    0.000003    0.000000 )
UB fit with 5 obs out of 56 (total:56,skipped:0) (8.93%)
    unit cell:
       1.004(4)  1.004(2)  1.00400(11)       
      90.0(3)   90.0(2)   90.0(3)      
      V = 1.012(5) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:40 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:40 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 163 peaks in the peak location table
163 peak locations are merged to 59 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 59 unindexed peaks to the CrysAlis peak table (59 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:40 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
137 peak differences on 25 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745800!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 23(sub) 30(all), aP(31, 0)    9.57   13.09   13.64  75.36  73.13  89.11 pr:   1579.86, r:    1579.86
UM TTTSOLUTION  2:   2 17(sub) 15(all), aP(31, 0)   10.92   12.77   17.27  82.89  78.78  70.06 pr:   2216.56, r:    2216.56
Peak table: 137(sub) 137(all)
Best cell:    23 indexed, Niggli aP(31, 0):     9.57    13.09    13.64    75.36    73.13    89.11 prim:   1579.86, red:    1579.86
UM TTTSOLUTION  1:   3 23(sub) 30(all), aP(31, 0)    9.57   13.09   13.64  75.36  73.13  89.11 pr:   1579.86, r:    1579.86
UM TTTSOLUTION  2:   4 17(sub) 15(all), aP(31, 0)   10.92   12.77   17.27  82.89  78.78  70.06 pr:   2216.56, r:    2216.56
Peak table: 137(sub) 137(all)
Best cell:    23 indexed, Niggli aP(31, 0):     9.57    13.09    13.64    75.36    73.13    89.11 prim:   1579.86, red:    1579.86
UM TTTSOLUTION  1:   5 23(sub) 30(all), aP(31, 0)    9.57   13.09   13.64  75.36  73.13  89.11 pr:   1579.86, r:    1579.86
UM TTTSOLUTION  2:   6 17(sub) 15(all), aP(31, 0)   10.92   12.77   17.27  82.89  78.78  70.06 pr:   2216.56, r:    2216.56
Peak table: 137(sub) 137(all)
Best cell:    23 indexed, Niggli aP(31, 0):     9.57    13.09    13.64    75.36    73.13    89.11 prim:   1579.86, red:    1579.86
UM TTTSOLUTION  1:   7 23(sub) 30(all), aP(31, 0)    9.57   13.09   13.64  75.36  73.13  89.11 pr:   1579.86, r:    1579.86
UM TTTSOLUTION  2:   8 17(sub) 15(all), aP(31, 0)   10.92   12.77   17.27  82.89  78.78  70.06 pr:   2216.56, r:    2216.56
Peak table: 137(sub) 137(all)
Best cell:    23 indexed, Niggli aP(31, 0):     9.57    13.09    13.64    75.36    73.13    89.11 prim:   1579.86, red:    1579.86
Make subset: 0.00001
Make T-vectors: 0.00892
Make unit cell: 0.02718
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 26 obs out of 137 (total:137,skipped:0) (18.98%)
   UB - matrix:
       0.002065   -0.000141   -0.001579   (  0.000103    0.000111    0.000003 )
      -0.001800   -0.000147   -0.000986   (  0.000054    0.000059    0.000001 )
       0.000185    0.001975   -0.000705   (  0.000108    0.000117    0.000003 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.9(2) 13.24(13) 13.7(3)       
      74(2)   73(2)     84(2)   
      V = 1651(50) 
UB fit with 26 obs out of 137 (total:137,skipped:0) (18.98%)
   UB - matrix:
       0.002018   -0.000152   -0.001580   (  0.000093    0.000005    0.000003 )
      -0.001715   -0.000131   -0.000986   (  0.000077    0.000004    0.000003 )
      -0.000006    0.001959   -0.000698   (  0.000090    0.000005    0.000003 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.9(2) 13.24(13) 13.7(3)       
      74(2)   73(2)     84(2)   
      V = 1651(50) 
UB fit with 30 obs out of 137 (total:137,skipped:0) (21.90%)
   UB - matrix:
       0.001953   -0.000157   -0.001577   (  0.000090    0.000004    0.000003 )
      -0.001563   -0.000119   -0.000991   (  0.000095    0.000004    0.000003 )
       0.000118    0.001970   -0.000703   (  0.000096    0.000004    0.000003 )
   M - matrix:
       0.000006    0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000000    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.6(3) 13.15(14) 13.8(4)       
      75(2)   71(3)     86(2)   
      V = 1756(70) 
Primitive unit cell refinement
UB fit with 26 obs out of 137 (total:137,skipped:0) (18.98%)
   UB - matrix:
       0.002018   -0.000152   -0.001580   (  0.000093    0.000005    0.000003 )
      -0.001715   -0.000131   -0.000986   (  0.000077    0.000004    0.000003 )
      -0.000006    0.001959   -0.000698   (  0.000090    0.000005    0.000003 )
   M - matrix:
       0.000007   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.9(2) 13.24(13) 13.7(3)       
      74(2)   73(2)     84(2)   
      V = 1651(50) 
   UB - matrix:
       0.001953   -0.000157   -0.001577   (  0.000090    0.000004    0.000003 )
      -0.001563   -0.000119   -0.000991   (  0.000095    0.000004    0.000003 )
       0.000118    0.001970   -0.000703   (  0.000096    0.000004    0.000003 )
   M - matrix:
       0.000006    0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000000    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 32 obs out of 137 (total:137,skipped:0) (23.36%)
    unit cell:
      10.6(3) 13.15(14) 13.8(4)       
      75(2)   71(3)     86(2)   
      V = 1756(70) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 13 obs out of 59 (total:59,skipped:0) (22.03%)
    unit cell:
      10.6(3) 13.15(14) 13.8(4)       
      75(2)   71(3)     86(2)   
      V = 1756(70) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 13 obs out of 59 (total:59,skipped:0) (22.03%)
    unit cell:
      10.6(3) 13.15(14) 13.8(4)       
      75(2)   71(3)     86(2)   
      V = 1756(70) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 13 obs out of 59 (total:59,skipped:0) (22.03%)
    unit cell:
      10.6(3) 13.15(14) 13.8(4)       
      75(2)   71(3)     86(2)   
      V = 1756(70) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:41 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:41 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 166 peaks in the peak location table
166 peak locations are merged to 59 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 59 unindexed peaks to the CrysAlis peak table (59 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:41 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
133 peak differences on 26 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745801!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 133(sub) 133(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.02040
Make unit cell: 0.03184
Primitive unit cell refinement
UB fit with 30 obs out of 133 (total:133,skipped:0) (22.56%)
   UB - matrix:
       0.001953   -0.000157   -0.001577   (  0.000090    0.000004    0.000003 )
      -0.001563   -0.000119   -0.000991   (  0.000095    0.000004    0.000003 )
       0.000118    0.001970   -0.000703   (  0.000096    0.000004    0.000003 )
   M - matrix:
       0.000006    0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000000    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.6(3) 13.15(14) 13.8(4)       
      75(2)   71(3)     86(2)   
      V = 1756(70) 
   UB - matrix:
       0.001946   -0.000158   -0.001577   (  0.000086    0.000003    0.000003 )
      -0.001531   -0.000114   -0.000992   (  0.000099    0.000004    0.000003 )
       0.000111    0.001969   -0.000702   (  0.000092    0.000003    0.000003 )
   M - matrix:
       0.000006    0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000000    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 32 obs out of 133 (total:133,skipped:0) (24.06%)
    unit cell:
      10.8(3) 13.17(13) 13.9(4)       
      74(2)   70(3)     86(2)   
      V = 1781(70) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745801!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00219
Make T-vectors: 0.22115
Make unit cell: 0.09932
   UB - matrix:
       0.001946   -0.000158   -0.001577   (  0.000086    0.000003    0.000003 )
      -0.001531   -0.000114   -0.000992   (  0.000099    0.000004    0.000003 )
       0.000111    0.001969   -0.000702   (  0.000092    0.000003    0.000003 )
   M - matrix:
       0.000006    0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000000    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 59 (total:59,skipped:0) (22.03%)
    unit cell:
      10.8(3) 13.17(13) 13.9(4)       
      74(2)   70(3)     86(2)   
      V = 1781(70) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 13 obs out of 59 (total:59,skipped:0) (22.03%)
    unit cell:
      10.6(3) 13.15(13) 13.8(4)       
      75(2)   71(3)     86(2)   
      V = 1756(70) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:41 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:41 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 177 peaks in the peak location table
177 peak locations are merged to 61 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 61 unindexed peaks to the CrysAlis peak table (61 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:41 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
137 peak differences on 27 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745801!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 137(sub) 137(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03013
Make unit cell: 0.05330
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745801!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 61(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00201
Make T-vectors: 0.22846
Make unit cell: 0.07409
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000086    0.000003    0.000003 )
       0.000000    0.025000    0.000000   (  0.000099    0.000004    0.000003 )
       0.000000    0.000000    0.025000   (  0.000092    0.000003    0.000003 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000004    0.000002    0.000002 )
       0.000000    0.000625    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.000000    0.000625   (  0.000002    0.000000    0.000000 )
UB fit with 5 obs out of 61 (total:61,skipped:0) (8.20%)
    unit cell:
       1.004(3)   1.00400(14)  1.00400(12)       
      90.000(11) 90.0(2)      90.0(2)      
      V = 1.012(3) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:42 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:42 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 183 peaks in the peak location table
183 peak locations are merged to 64 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 64 unindexed peaks to the CrysAlis peak table (64 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:42 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
139 peak differences on 29 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745802!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 15(sub) 16(all), aP(44, 0)   11.30   12.42   16.93  96.75  98.68 115.14 pr:   2083.17, r:    2083.17
Peak table: 139(sub) 139(all)
Best cell:    15 indexed, Niggli aP(44, 0):    11.30    12.42    16.93    96.75    98.68   115.14 prim:   2083.17, red:    2083.17
UM TTTSOLUTION  1:   2 15(sub) 16(all), aP(44, 0)   11.30   12.42   16.93  96.75  98.68 115.14 pr:   2083.17, r:    2083.17
Peak table: 139(sub) 139(all)
Best cell:    15 indexed, Niggli aP(44, 0):    11.30    12.42    16.93    96.75    98.68   115.14 prim:   2083.17, red:    2083.17
UM TTTSOLUTION  1:   3 15(sub) 16(all), aP(44, 0)   11.30   12.42   16.93  96.75  98.68 115.14 pr:   2083.17, r:    2083.17
Peak table: 139(sub) 139(all)
Best cell:    15 indexed, Niggli aP(44, 0):    11.30    12.42    16.93    96.75    98.68   115.14 prim:   2083.17, red:    2083.17
UM TTTSOLUTION  1:   4 15(sub) 16(all), aP(44, 0)   11.30   12.42   16.93  96.75  98.68 115.14 pr:   2083.17, r:    2083.17
Peak table: 139(sub) 139(all)
Best cell:    15 indexed, Niggli aP(44, 0):    11.30    12.42    16.93    96.75    98.68   115.14 prim:   2083.17, red:    2083.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 15(sub) 16(all), aP(44, 0)   11.30   12.42   16.93  96.75  98.68 115.14 pr:   2083.17, r:    2083.17
Peak table: 139(sub) 139(all)
Best cell:    15 indexed, Niggli aP(44, 0):    11.30    12.42    16.93    96.75    98.68   115.14 prim:   2083.17, red:    2083.17
UM TTTSOLUTION  1:   6 15(sub) 16(all), aP(44, 0)   11.30   12.42   16.93  96.75  98.68 115.14 pr:   2083.17, r:    2083.17
Peak table: 139(sub) 139(all)
Best cell:    15 indexed, Niggli aP(44, 0):    11.30    12.42    16.93    96.75    98.68   115.14 prim:   2083.17, red:    2083.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 15(sub) 16(all), aP(44, 0)   11.30   12.42   16.93  96.75  98.68 115.14 pr:   2083.17, r:    2083.17
Peak table: 139(sub) 139(all)
Best cell:    15 indexed, Niggli aP(44, 0):    11.30    12.42    16.93    96.75    98.68   115.14 prim:   2083.17, red:    2083.17
UM TTTSOLUTION  1:   8 15(sub) 16(all), aP(44, 0)   11.30   12.42   16.93  96.75  98.68 115.14 pr:   2083.17, r:    2083.17
Peak table: 139(sub) 139(all)
Best cell:    15 indexed, Niggli aP(44, 0):    11.30    12.42    16.93    96.75    98.68   115.14 prim:   2083.17, red:    2083.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 15(sub) 16(all), aP(44, 0)   11.30   12.42   16.93  96.75  98.68 115.14 pr:   2083.17, r:    2083.17
Peak table: 139(sub) 139(all)
Best cell:    15 indexed, Niggli aP(44, 0):    11.30    12.42    16.93    96.75    98.68   115.14 prim:   2083.17, red:    2083.17
UM TTTSOLUTION  1:  10 15(sub) 16(all), aP(44, 0)   11.30   12.42   16.93  96.75  98.68 115.14 pr:   2083.17, r:    2083.17
Peak table: 139(sub) 139(all)
Best cell:    15 indexed, Niggli aP(44, 0):    11.30    12.42    16.93    96.75    98.68   115.14 prim:   2083.17, red:    2083.17
Make subset: 0.00001
Make T-vectors: 0.01554
Make unit cell: 0.05263
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 10 obs out of 139 (total:139,skipped:0) (7.19%)
   UB - matrix:
       0.000188    0.000950   -0.001233   (  0.000086    0.000003    0.000003 )
      -0.002224   -0.001701   -0.000755   (  0.000099    0.000004    0.000003 )
      -0.001162    0.001184    0.000505   (  0.000092    0.000003    0.000003 )
   M - matrix:
       0.000007    0.000003    0.000001   (  0.000001    0.000001    0.000000 )
       0.000003    0.000005    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      11(2) 13(1)  17.5(7)       
      100(6) 99(6) 117(13)  
      V = 2073(300) 
UB fit with 10 obs out of 139 (total:139,skipped:0) (7.19%)
   UB - matrix:
       0.000030    0.000792   -0.001221   (  0.000052    0.000049    0.000003 )
      -0.002363   -0.001861   -0.000739   (  0.000139    0.000132    0.000008 )
      -0.001188    0.001136    0.000512   (  0.000340    0.000322    0.000020 )
   M - matrix:
       0.000007    0.000003    0.000001   (  0.000001    0.000001    0.000000 )
       0.000003    0.000005    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      11(2) 13(1)  17.5(7)       
      100(6) 99(6) 117(13)  
      V = 2073(300) 
UB fit with 16 obs out of 139 (total:139,skipped:0) (11.51%)
   UB - matrix:
       0.000030    0.000792   -0.001221   (  0.000052    0.000049    0.000003 )
      -0.002363   -0.001861   -0.000739   (  0.000139    0.000132    0.000008 )
      -0.001188    0.001136    0.000512   (  0.000340    0.000322    0.000020 )
   M - matrix:
       0.000008    0.000003    0.000001   (  0.000001    0.000000    0.000000 )
       0.000003    0.000005    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.4(8) 13.9(8)  17.9(5)       
      104(4)   97(4)   120(7)   
      V = 2090(200) 
Primitive unit cell refinement
UB fit with 10 obs out of 139 (total:139,skipped:0) (7.19%)
   UB - matrix:
       0.000188    0.000950   -0.001233   (  0.000052    0.000049    0.000003 )
      -0.002224   -0.001701   -0.000755   (  0.000139    0.000132    0.000008 )
      -0.001162    0.001184    0.000505   (  0.000340    0.000322    0.000020 )
   M - matrix:
       0.000007    0.000003    0.000001   (  0.000001    0.000001    0.000000 )
       0.000003    0.000005    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      11(2) 13(1)  17.5(7)       
      100(6) 99(6) 117(13)  
      V = 2073(300) 
   UB - matrix:
       0.000030    0.000792   -0.001221   (  0.000052    0.000049    0.000003 )
      -0.002363   -0.001861   -0.000739   (  0.000139    0.000132    0.000008 )
      -0.001188    0.001136    0.000512   (  0.000340    0.000322    0.000020 )
   M - matrix:
       0.000007    0.000003    0.000001   (  0.000001    0.000001    0.000000 )
       0.000003    0.000005    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 139 (total:139,skipped:0) (11.51%)
    unit cell:
      11(2) 13(1)  17.5(7)       
      100(6) 99(6) 117(13)  
      V = 2073(300) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 64 (total:64,skipped:0) (9.38%)
    unit cell:
      11(2) 13(1)  17.5(7)       
      100(6) 99(6) 117(13)  
      V = 2073(300) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 64 (total:64,skipped:0) (9.38%)
    unit cell:
      11(2) 13(1)  17.5(7)       
      100(6) 99(6) 117(13)  
      V = 2073(300) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 64 (total:64,skipped:0) (9.38%)
    unit cell:
      11(2) 13(1)  17.5(7)       
      100(6) 99(6) 117(13)  
      V = 2073(300) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 7.8%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 9.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 15.8%
 New detector origin: x=390.727 y=192.051 (11.5% indexed)
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 11.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 15.8%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 17.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 15.8%
 New detector origin: x=390.655 y=191.975 (19.1% indexed)
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 19.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 15.8%
 New detector origin: x=390.655 y=191.975 (13.3% indexed)
FINDCENTERHKLSHIFT INFO: indexation on full set 6.2%; starting indexation 7.8%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 64 (total:64,skipped:0) (9.38%)
    unit cell:
      11.1(6) 12.7(6)  17.5(4)       
      100(3)   99(3)   117(5)   
      V = 2073(160) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 64 (total:64,skipped:0) (9.38%)
    unit cell:
      11.1(6) 12.7(6)  17.5(4)       
      100(3)   99(3)   117(5)   
      V = 2073(160) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:42 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:42 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 192 peaks in the peak location table
192 peak locations are merged to 66 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 66 unindexed peaks to the CrysAlis peak table (66 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:42 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
143 peak differences on 30 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745802!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.02739
Make unit cell: 0.02829
Primitive unit cell refinement
UB fit with 10 obs out of 143 (total:143,skipped:0) (6.99%)
   UB - matrix:
       0.000030    0.000792   -0.001221   (  0.000052    0.000049    0.000003 )
      -0.002363   -0.001861   -0.000739   (  0.000139    0.000132    0.000008 )
      -0.001188    0.001136    0.000512   (  0.000340    0.000322    0.000020 )
   M - matrix:
       0.000007    0.000003    0.000001   (  0.000001    0.000001    0.000000 )
       0.000003    0.000005    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      11(2) 13(1)  17.5(7)       
      100(6) 99(6) 117(13)  
      V = 2073(300) 
   UB - matrix:
       0.000776   -0.000601   -0.001209   (  0.000005    0.000057    0.000003 )
       0.000495    0.001916   -0.000734   (  0.000006    0.000069    0.000004 )
       0.002347   -0.000764    0.000537   (  0.000013    0.000152    0.000008 )
   M - matrix:
       0.000006   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 143 (total:143,skipped:0) (16.78%)
    unit cell:
      10.3(3) 12.8(3) 17.7(3)       
      70(2)   84(2)   75(3)   
      V = 2123(70) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745802!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00202
Make T-vectors: 0.26086
Make unit cell: 0.07416
   UB - matrix:
       0.000776   -0.000601   -0.001209   (  0.000005    0.000057    0.000003 )
       0.000495    0.001916   -0.000734   (  0.000006    0.000069    0.000004 )
       0.002347   -0.000764    0.000537   (  0.000013    0.000152    0.000008 )
   M - matrix:
       0.000006   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000005   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 5 obs out of 66 (total:66,skipped:0) (7.58%)
    unit cell:
      10.3(3) 12.8(3) 17.7(3)       
      70(2)   84(2)   75(3)   
      V = 2123(70) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 66 (total:66,skipped:0) (9.09%)
    unit cell:
      11.1(5) 12.7(5)  17.5(4)       
      100(3)   99(3)   117(4)   
      V = 2073(120) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:43 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:43 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 197 peaks in the peak location table
197 peak locations are merged to 66 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 66 unindexed peaks to the CrysAlis peak table (66 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
139 peak differences on 31 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745803!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.02618
Make unit cell: 0.03678
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745803!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 66(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00206
Make T-vectors: 0.26590
Make unit cell: 0.08496
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000005    0.000057    0.000003 )
       0.000000    0.025000    0.000000   (  0.000006    0.000069    0.000004 )
       0.000000    0.000000    0.025000   (  0.000013    0.000152    0.000008 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000625    0.000000   (  0.000001    0.000003    0.000004 )
       0.000000    0.000000    0.000625   (  0.000000    0.000004    0.000000 )
UB fit with 6 obs out of 66 (total:66,skipped:0) (9.09%)
    unit cell:
       1.00400(19)  1.004(3)  1.0040(3)       
      90.0(3)      90.00(3)  90.00(13)  
      V = 1.012(3) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:43 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:43 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 202 peaks in the peak location table
202 peak locations are merged to 67 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 67 unindexed peaks to the CrysAlis peak table (67 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
141 peak differences on 31 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745803!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 141(sub) 141(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.04496
Make unit cell: 0.05094
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745803!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 67(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00201
Make T-vectors: 0.25522
Make unit cell: 0.07065
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000005    0.000057    0.000003 )
       0.000000    0.025000    0.000000   (  0.000006    0.000069    0.000004 )
       0.000000    0.000000    0.025000   (  0.000013    0.000152    0.000008 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000625    0.000000   (  0.000001    0.000003    0.000004 )
       0.000000    0.000000    0.000625   (  0.000000    0.000004    0.000000 )
UB fit with 6 obs out of 67 (total:67,skipped:0) (8.96%)
    unit cell:
       1.00400(19)  1.004(3)  1.0040(3)       
      90.0(3)      90.00(3)  90.00(13)  
      V = 1.012(3) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:44 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:44 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 208 peaks in the peak location table
208 peak locations are merged to 69 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 69 unindexed peaks to the CrysAlis peak table (69 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:44 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
143 peak differences on 32 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745804!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 143(sub) 143(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03671
Make unit cell: 0.04991
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745804!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 69(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00203
Make T-vectors: 0.25736
Make unit cell: 0.09988
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000005    0.000057    0.000003 )
       0.000000    0.025000    0.000000   (  0.000006    0.000069    0.000004 )
       0.000000    0.000000    0.025000   (  0.000013    0.000152    0.000008 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000625    0.000000   (  0.000001    0.000003    0.000004 )
       0.000000    0.000000    0.000625   (  0.000000    0.000004    0.000000 )
UB fit with 7 obs out of 69 (total:69,skipped:0) (10.14%)
    unit cell:
       1.00400(19)  1.004(3)  1.0040(3)       
      90.0(3)      90.00(3)  90.00(13)  
      V = 1.012(3) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:44 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:44 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 224 peaks in the peak location table
224 peak locations are merged to 75 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 75 unindexed peaks to the CrysAlis peak table (75 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
151 peak differences on 35 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745805!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03424
Make unit cell: 0.02878
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745805!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 9(sub) 19(all), aP(31, 0)    6.45    8.55   10.65  74.82  84.14  84.88 pr:    562.61, r:     562.61
UM TTTSOLUTION  2:   2 10(sub) 18(all), aP(44, 0)    6.41   10.09   11.50 112.92  92.68  95.10 pr:    679.08, r:     679.08
UM TTTSOLUTION  3:   3 9(sub) 17(all), aP(44, 0)    6.53   11.15   11.64 114.42  90.62  99.87 pr:    756.48, r:     756.48
UM TTTSOLUTION  4:   4 9(sub) 12(all), aP(44, 0)    6.47   17.78   34.59 100.90  91.03  91.16 pr:   3903.12, r:    3903.12
Peak table: 75(sub) 75(all)
Best cell:     9 indexed, Niggli aP(31, 0):     6.45     8.55    10.65    74.82    84.14    84.88 prim:    562.61, red:     562.61
UM TTTSOLUTION  1:   5 9(sub) 19(all), aP(31, 0)    6.45    8.55   10.65  74.82  84.14  84.88 pr:    562.61, r:     562.61
UM TTTSOLUTION  2:   6 10(sub) 18(all), aP(44, 0)    6.41   10.09   11.50 112.92  92.68  95.10 pr:    679.08, r:     679.08
UM TTTSOLUTION  3:   7 9(sub) 17(all), aP(44, 0)    6.53   11.15   11.64 114.42  90.62  99.87 pr:    756.48, r:     756.48
UM TTTSOLUTION  4:   8 9(sub) 12(all), aP(44, 0)    6.47   17.78   34.59 100.90  91.03  91.16 pr:   3903.12, r:    3903.12
Peak table: 75(sub) 75(all)
Best cell:     9 indexed, Niggli aP(31, 0):     6.45     8.55    10.65    74.82    84.14    84.88 prim:    562.61, red:     562.61
UM TTTSOLUTION  1:   9 9(sub) 19(all), aP(31, 0)    6.45    8.55   10.65  74.82  84.14  84.88 pr:    562.61, r:     562.61
UM TTTSOLUTION  2:  10 10(sub) 18(all), aP(44, 0)    6.41   10.09   11.50 112.92  92.68  95.10 pr:    679.08, r:     679.08
UM TTTSOLUTION  3:  11 9(sub) 17(all), aP(44, 0)    6.53   11.15   11.64 114.42  90.62  99.87 pr:    756.48, r:     756.48
UM TTTSOLUTION  4:  12 9(sub) 12(all), aP(44, 0)    6.47   17.78   34.59 100.90  91.03  91.16 pr:   3903.12, r:    3903.12
Peak table: 75(sub) 75(all)
Best cell:     9 indexed, Niggli aP(31, 0):     6.45     8.55    10.65    74.82    84.14    84.88 prim:    562.61, red:     562.61
UM TTTSOLUTION  1:  13 9(sub) 19(all), aP(31, 0)    6.45    8.55   10.65  74.82  84.14  84.88 pr:    562.61, r:     562.61
UM TTTSOLUTION  2:  14 10(sub) 18(all), aP(44, 0)    6.41   10.09   11.50 112.92  92.68  95.10 pr:    679.08, r:     679.08
UM TTTSOLUTION  3:  15 9(sub) 17(all), aP(44, 0)    6.53   11.15   11.64 114.42  90.62  99.87 pr:    756.48, r:     756.48
UM TTTSOLUTION  4:  16 9(sub) 12(all), aP(44, 0)    6.47   17.78   34.59 100.90  91.03  91.16 pr:   3903.12, r:    3903.12
Peak table: 75(sub) 75(all)
Best cell:     9 indexed, Niggli aP(31, 0):     6.45     8.55    10.65    74.82    84.14    84.88 prim:    562.61, red:     562.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 9(sub) 19(all), aP(31, 0)    6.45    8.55   10.65  74.82  84.14  84.88 pr:    562.61, r:     562.61
UM TTTSOLUTION  2:  18 10(sub) 18(all), aP(44, 0)    6.41   10.09   11.50 112.92  92.68  95.10 pr:    679.08, r:     679.08
UM TTTSOLUTION  3:  19 9(sub) 17(all), aP(44, 0)    6.53   11.15   11.64 114.42  90.62  99.87 pr:    756.48, r:     756.48
UM TTTSOLUTION  4:  20 9(sub) 12(all), aP(44, 0)    6.47   17.78   34.59 100.90  91.03  91.16 pr:   3903.12, r:    3903.12
Peak table: 75(sub) 75(all)
Best cell:     9 indexed, Niggli aP(31, 0):     6.45     8.55    10.65    74.82    84.14    84.88 prim:    562.61, red:     562.61
UM TTTSOLUTION  1:  21 9(sub) 19(all), aP(31, 0)    6.45    8.55   10.65  74.82  84.14  84.88 pr:    562.61, r:     562.61
UM TTTSOLUTION  2:  22 10(sub) 18(all), aP(44, 0)    6.41   10.09   11.50 112.92  92.68  95.10 pr:    679.08, r:     679.08
UM TTTSOLUTION  3:  23 9(sub) 17(all), aP(44, 0)    6.53   11.15   11.64 114.42  90.62  99.87 pr:    756.48, r:     756.48
UM TTTSOLUTION  4:  24 9(sub) 12(all), aP(44, 0)    6.47   17.78   34.59 100.90  91.03  91.16 pr:   3903.12, r:    3903.12
Peak table: 75(sub) 75(all)
Best cell:     9 indexed, Niggli aP(31, 0):     6.45     8.55    10.65    74.82    84.14    84.88 prim:    562.61, red:     562.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 9(sub) 19(all), aP(31, 0)    6.45    8.55   10.65  74.82  84.14  84.88 pr:    562.61, r:     562.61
UM TTTSOLUTION  2:  26 10(sub) 18(all), aP(44, 0)    6.41   10.09   11.50 112.92  92.68  95.10 pr:    679.08, r:     679.08
UM TTTSOLUTION  3:  27 9(sub) 17(all), aP(44, 0)    6.53   11.15   11.64 114.42  90.62  99.87 pr:    756.48, r:     756.48
UM TTTSOLUTION  4:  28 9(sub) 12(all), aP(44, 0)    6.47   17.78   34.59 100.90  91.03  91.16 pr:   3903.12, r:    3903.12
Peak table: 75(sub) 75(all)
Best cell:     9 indexed, Niggli aP(31, 0):     6.45     8.55    10.65    74.82    84.14    84.88 prim:    562.61, red:     562.61
UM TTTSOLUTION  1:  29 9(sub) 19(all), aP(31, 0)    6.45    8.55   10.65  74.82  84.14  84.88 pr:    562.61, r:     562.61
UM TTTSOLUTION  2:  30 10(sub) 18(all), aP(44, 0)    6.41   10.09   11.50 112.92  92.68  95.10 pr:    679.08, r:     679.08
UM TTTSOLUTION  3:  31 9(sub) 17(all), aP(44, 0)    6.53   11.15   11.64 114.42  90.62  99.87 pr:    756.48, r:     756.48
UM TTTSOLUTION  4:  32 9(sub) 12(all), aP(44, 0)    6.47   17.78   34.59 100.90  91.03  91.16 pr:   3903.12, r:    3903.12
Peak table: 75(sub) 75(all)
Best cell:     9 indexed, Niggli aP(31, 0):     6.45     8.55    10.65    74.82    84.14    84.88 prim:    562.61, red:     562.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 9(sub) 19(all), aP(31, 0)    6.45    8.55   10.65  74.82  84.14  84.88 pr:    562.61, r:     562.61
UM TTTSOLUTION  2:  34 10(sub) 18(all), aP(44, 0)    6.41   10.09   11.50 112.92  92.68  95.10 pr:    679.08, r:     679.08
UM TTTSOLUTION  3:  35 9(sub) 17(all), aP(44, 0)    6.53   11.15   11.64 114.42  90.62  99.87 pr:    756.48, r:     756.48
UM TTTSOLUTION  4:  36 9(sub) 12(all), aP(44, 0)    6.47   17.78   34.59 100.90  91.03  91.16 pr:   3903.12, r:    3903.12
Peak table: 75(sub) 75(all)
Best cell:     9 indexed, Niggli aP(31, 0):     6.45     8.55    10.65    74.82    84.14    84.88 prim:    562.61, red:     562.61
UM TTTSOLUTION  1:  37 9(sub) 19(all), aP(31, 0)    6.45    8.55   10.65  74.82  84.14  84.88 pr:    562.61, r:     562.61
UM TTTSOLUTION  2:  38 10(sub) 18(all), aP(44, 0)    6.41   10.09   11.50 112.92  92.68  95.10 pr:    679.08, r:     679.08
UM TTTSOLUTION  3:  39 9(sub) 17(all), aP(44, 0)    6.53   11.15   11.64 114.42  90.62  99.87 pr:    756.48, r:     756.48
UM TTTSOLUTION  4:  40 9(sub) 12(all), aP(44, 0)    6.47   17.78   34.59 100.90  91.03  91.16 pr:   3903.12, r:    3903.12
Peak table: 75(sub) 75(all)
Best cell:     9 indexed, Niggli aP(31, 0):     6.45     8.55    10.65    74.82    84.14    84.88 prim:    562.61, red:     562.61
Make subset: 0.00000
Make T-vectors: 0.00526
Make unit cell: 0.06043
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 17 obs out of 75 (total:75,skipped:0) (22.67%)
   UB - matrix:
       0.003282    0.001498   -0.000504   (  0.000005    0.000057    0.000003 )
       0.002047   -0.002520   -0.000328   (  0.000006    0.000069    0.000004 )
      -0.000647    0.000832   -0.002376   (  0.000013    0.000152    0.000008 )
   M - matrix:
       0.000016   -0.000000   -0.000001   (  0.000000    0.000001    0.000000 )
      -0.000000    0.000009   -0.000001   (  0.000001    0.000002    0.000001 )
      -0.000001   -0.000001    0.000006   (  0.000000    0.000001    0.000000 )
    unit cell:
       6.4(3)  8.3(6) 10.44(17)       
      80(4)   86(3)   89(5)     
      V = 540(40) 
UB fit with 17 obs out of 75 (total:75,skipped:0) (22.67%)
   UB - matrix:
       0.003316    0.001666   -0.000498   (  0.000041    0.000269    0.000022 )
       0.002044   -0.002534   -0.000323   (  0.000041    0.000270    0.000022 )
      -0.000709    0.000522   -0.002371   (  0.000033    0.000215    0.000017 )
   M - matrix:
       0.000016   -0.000000   -0.000001   (  0.000000    0.000001    0.000000 )
      -0.000000    0.000009   -0.000001   (  0.000001    0.000002    0.000001 )
      -0.000001   -0.000001    0.000006   (  0.000000    0.000001    0.000000 )
    unit cell:
       6.4(3)  8.3(6) 10.44(17)       
      80(4)   86(3)   89(5)     
      V = 540(40) 
UB fit with 19 obs out of 75 (total:75,skipped:0) (25.33%)
   UB - matrix:
       0.003316    0.001666   -0.000498   (  0.000041    0.000269    0.000022 )
       0.002044   -0.002534   -0.000323   (  0.000041    0.000270    0.000022 )
      -0.000709    0.000522   -0.002371   (  0.000033    0.000215    0.000017 )
   M - matrix:
       0.000015   -0.000000   -0.000000   (  0.000000    0.000001    0.000000 )
      -0.000000    0.000010   -0.000001   (  0.000001    0.000002    0.000001 )
      -0.000000   -0.000001    0.000006   (  0.000000    0.000001    0.000000 )
    unit cell:
       6.4(3)  8.1(5) 10.46(14)       
      83(3)   87(3)   87(5)     
      V = 536(40) 
Primitive unit cell refinement
UB fit with 17 obs out of 75 (total:75,skipped:0) (22.67%)
   UB - matrix:
       0.003282    0.001498   -0.000504   (  0.000041    0.000269    0.000022 )
       0.002047   -0.002520   -0.000328   (  0.000041    0.000270    0.000022 )
      -0.000647    0.000832   -0.002376   (  0.000033    0.000215    0.000017 )
   M - matrix:
       0.000016   -0.000000   -0.000001   (  0.000000    0.000001    0.000000 )
      -0.000000    0.000009   -0.000001   (  0.000001    0.000002    0.000001 )
      -0.000001   -0.000001    0.000006   (  0.000000    0.000001    0.000000 )
    unit cell:
       6.4(3)  8.3(6) 10.44(17)       
      80(4)   86(3)   89(5)     
      V = 540(40) 
   UB - matrix:
       0.003316    0.001666   -0.000498   (  0.000041    0.000269    0.000022 )
       0.002044   -0.002534   -0.000323   (  0.000041    0.000270    0.000022 )
      -0.000709    0.000522   -0.002371   (  0.000033    0.000215    0.000017 )
   M - matrix:
       0.000016   -0.000000   -0.000001   (  0.000000    0.000001    0.000000 )
      -0.000000    0.000009   -0.000001   (  0.000001    0.000002    0.000001 )
      -0.000001   -0.000001    0.000006   (  0.000000    0.000001    0.000000 )
UB fit with 19 obs out of 75 (total:75,skipped:0) (25.33%)
    unit cell:
       6.4(3)  8.3(6) 10.44(17)       
      80(4)   86(3)   89(5)     
      V = 540(40) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:45 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:45 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 228 peaks in the peak location table
228 peak locations are merged to 75 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 75 unindexed peaks to the CrysAlis peak table (75 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
149 peak differences on 36 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745805!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.04998
Make unit cell: 0.05342
Primitive unit cell refinement
UB fit with 8 obs out of 149 (total:149,skipped:0) (5.37%)
   UB - matrix:
       0.003282    0.001498   -0.000504   (  0.000041    0.000269    0.000022 )
       0.002047   -0.002520   -0.000328   (  0.000041    0.000270    0.000022 )
      -0.000647    0.000832   -0.002376   (  0.000033    0.000215    0.000017 )
   M - matrix:
       0.000016   -0.000000   -0.000001   (  0.000000    0.000001    0.000000 )
      -0.000000    0.000009   -0.000001   (  0.000001    0.000002    0.000001 )
      -0.000001   -0.000001    0.000006   (  0.000000    0.000001    0.000000 )
    unit cell:
       6.4(3)  8.6(6) 10.6(2)       
      75(4)   84(3)   85(5)   
      V = 563(50) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 8 obs out of 149 (total:149,skipped:0) (5.37%)
    unit cell:
       6.4(3)  8.6(6) 10.6(2)       
      75(4)   84(3)   85(5)   
      V = 563(50) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745805!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 10(sub) 14(all), aP(44, 0)    8.68   15.37   29.48  96.62  91.87  95.72 pr:   3882.73, r:    3882.73
Peak table: 75(sub) 75(all)
Best cell:    10 indexed, Niggli aP(44, 0):     8.68    15.37    29.48    96.62    91.87    95.72 prim:   3882.73, red:    3882.73
UM TTTSOLUTION  1:   2 10(sub) 14(all), aP(44, 0)    8.68   15.37   29.48  96.62  91.87  95.72 pr:   3882.73, r:    3882.73
Peak table: 75(sub) 75(all)
Best cell:    10 indexed, Niggli aP(44, 0):     8.68    15.37    29.48    96.62    91.87    95.72 prim:   3882.73, red:    3882.73
UM TTTSOLUTION  1:   3 10(sub) 14(all), aP(44, 0)    8.68   15.37   29.48  96.62  91.87  95.72 pr:   3882.73, r:    3882.73
Peak table: 75(sub) 75(all)
Best cell:    10 indexed, Niggli aP(44, 0):     8.68    15.37    29.48    96.62    91.87    95.72 prim:   3882.73, red:    3882.73
UM TTTSOLUTION  1:   4 10(sub) 14(all), aP(44, 0)    8.68   15.37   29.48  96.62  91.87  95.72 pr:   3882.73, r:    3882.73
Peak table: 75(sub) 75(all)
Best cell:    10 indexed, Niggli aP(44, 0):     8.68    15.37    29.48    96.62    91.87    95.72 prim:   3882.73, red:    3882.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 10(sub) 14(all), aP(44, 0)    8.68   15.37   29.48  96.62  91.87  95.72 pr:   3882.73, r:    3882.73
Peak table: 75(sub) 75(all)
Best cell:    10 indexed, Niggli aP(44, 0):     8.68    15.37    29.48    96.62    91.87    95.72 prim:   3882.73, red:    3882.73
UM TTTSOLUTION  1:   6 10(sub) 14(all), aP(44, 0)    8.68   15.37   29.48  96.62  91.87  95.72 pr:   3882.73, r:    3882.73
Peak table: 75(sub) 75(all)
Best cell:    10 indexed, Niggli aP(44, 0):     8.68    15.37    29.48    96.62    91.87    95.72 prim:   3882.73, red:    3882.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 10(sub) 14(all), aP(44, 0)    8.68   15.37   29.48  96.62  91.87  95.72 pr:   3882.73, r:    3882.73
Peak table: 75(sub) 75(all)
Best cell:    10 indexed, Niggli aP(44, 0):     8.68    15.37    29.48    96.62    91.87    95.72 prim:   3882.73, red:    3882.73
UM TTTSOLUTION  1:   8 10(sub) 14(all), aP(44, 0)    8.68   15.37   29.48  96.62  91.87  95.72 pr:   3882.73, r:    3882.73
Peak table: 75(sub) 75(all)
Best cell:    10 indexed, Niggli aP(44, 0):     8.68    15.37    29.48    96.62    91.87    95.72 prim:   3882.73, red:    3882.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 10(sub) 14(all), aP(44, 0)    8.68   15.37   29.48  96.62  91.87  95.72 pr:   3882.73, r:    3882.73
Peak table: 75(sub) 75(all)
Best cell:    10 indexed, Niggli aP(44, 0):     8.68    15.37    29.48    96.62    91.87    95.72 prim:   3882.73, red:    3882.73
UM TTTSOLUTION  1:  10 10(sub) 14(all), aP(44, 0)    8.68   15.37   29.48  96.62  91.87  95.72 pr:   3882.73, r:    3882.73
Peak table: 75(sub) 75(all)
Best cell:    10 indexed, Niggli aP(44, 0):     8.68    15.37    29.48    96.62    91.87    95.72 prim:   3882.73, red:    3882.73
Make subset: 0.00001
Make T-vectors: 0.00575
Make unit cell: 0.04672
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 75 (total:75,skipped:0) (17.33%)
   UB - matrix:
       0.001746    0.001247    0.000428   (  0.000041    0.000269    0.000022 )
      -0.002326    0.000746    0.000251   (  0.000041    0.000270    0.000022 )
      -0.000074   -0.000789    0.000700   (  0.000033    0.000215    0.000017 )
   M - matrix:
       0.000006    0.000001   -0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.0(7) 15.3(7) 29.6(5)       
      97(2)   88(3)   98(5)   
      V = 4455(300) 
UB fit with 13 obs out of 75 (total:75,skipped:0) (17.33%)
   UB - matrix:
       0.001554    0.001228    0.000419   (  0.000239    0.000022    0.000008 )
      -0.001983    0.000781    0.000265   (  0.000205    0.000019    0.000007 )
      -0.000247   -0.000810    0.000697   (  0.000105    0.000010    0.000003 )
   M - matrix:
       0.000006    0.000001   -0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.0(7) 15.3(7) 29.6(5)       
      97(2)   88(3)   98(5)   
      V = 4455(300) 
UB fit with 14 obs out of 75 (total:75,skipped:0) (18.67%)
   UB - matrix:
       0.001737    0.001250    0.000424   (  0.000198    0.000015    0.000007 )
      -0.002088    0.000769    0.000262   (  0.000163    0.000012    0.000006 )
      -0.000249   -0.000810    0.000697   (  0.000080    0.000006    0.000003 )
   M - matrix:
       0.000007    0.000001    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.3(5) 15.3(5) 29.5(4)       
      97(2)   89(2)   100(3)   
      V = 4124(200) 
Primitive unit cell refinement
UB fit with 13 obs out of 75 (total:75,skipped:0) (17.33%)
   UB - matrix:
       0.001554    0.001228    0.000419   (  0.000239    0.000022    0.000008 )
      -0.001983    0.000781    0.000265   (  0.000205    0.000019    0.000007 )
      -0.000247   -0.000810    0.000697   (  0.000105    0.000010    0.000003 )
   M - matrix:
       0.000006    0.000001   -0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.0(7) 15.3(7) 29.6(5)       
      97(2)   88(3)   98(5)   
      V = 4455(300) 
   UB - matrix:
      -0.001737    0.001250   -0.000424   (  0.000198    0.000015    0.000007 )
       0.002088    0.000769   -0.000262   (  0.000163    0.000012    0.000006 )
       0.000249   -0.000810   -0.000697   (  0.000080    0.000006    0.000003 )
   M - matrix:
       0.000007   -0.000001    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 75 (total:75,skipped:0) (18.67%)
    unit cell:
       9.3(5) 15.3(5) 29.5(4)       
      83(2)   89(2)   80(3)   
      V = 4124(200) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:45 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:45 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 233 peaks in the peak location table
233 peak locations are merged to 77 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 77 unindexed peaks to the CrysAlis peak table (77 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
151 peak differences on 37 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745805!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03506
Make unit cell: 0.03750
Primitive unit cell refinement
UB fit with 10 obs out of 151 (total:151,skipped:0) (6.62%)
   UB - matrix:
       0.001554    0.001228    0.000419   (  0.000198    0.000015    0.000007 )
      -0.001983    0.000781    0.000265   (  0.000163    0.000012    0.000006 )
      -0.000247   -0.000810    0.000697   (  0.000080    0.000006    0.000003 )
   M - matrix:
       0.000007   -0.000001    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.0(5) 15.3(5) 29.6(4)       
      97(2)   88(2)   98(4)   
      V = 4455(300) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 10 obs out of 151 (total:151,skipped:0) (6.62%)
    unit cell:
      10.0(5) 15.3(5) 29.6(4)       
      83(2)   88(2)   82(4)   
      V = 4455(300) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745805!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 77(sub) 77(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 9(sub) 14(all), aP(31, 0)    6.91    9.21   10.18  67.79  80.51  89.97 pr:    589.84, r:     589.84
Peak table: 77(sub) 77(all)
Best cell:     9 indexed, Niggli aP(31, 0):     6.91     9.21    10.18    67.79    80.51    89.97 prim:    589.84, red:     589.84
UM TTTSOLUTION  1:   2 9(sub) 17(all), aP(44, 0)    3.53    5.89    8.47  91.61 100.52 100.86 pr:    169.79, r:     169.79
UM TTTSOLUTION  2:   3 9(sub) 14(all), aP(31, 0)    6.91    9.21   10.18  67.79  80.51  89.97 pr:    589.84, r:     589.84
Peak table: 77(sub) 77(all)
Best cell:     9 indexed, Niggli aP(44, 0):     3.53     5.89     8.47    91.61   100.52   100.86 prim:    169.79, red:     169.79
UM TTTSOLUTION  1:   4 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  2:   5 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  3:   6 12(sub) 15(all), aP(31, 0)    4.84    6.73    9.72  72.92  76.87  77.04 pr:    290.40, r:     290.40
Peak table: 77(sub) 77(all)
Best cell:    12 indexed, Niggli aP(44, 0):     5.00     9.78    15.39    94.40    95.87   100.96 prim:    732.13, red:     732.13
UM TTTSOLUTION  1:   7 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  2:   8 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  3:   9 12(sub) 15(all), aP(31, 0)    4.84    6.73    9.72  72.92  76.87  77.04 pr:    290.40, r:     290.40
Peak table: 77(sub) 77(all)
Best cell:    12 indexed, Niggli aP(44, 0):     5.00     9.78    15.39    94.40    95.87   100.96 prim:    732.13, red:     732.13
UM TTTSOLUTION  1:  10 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  2:  11 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  3:  12 11(sub) 17(all), aP(31, 0)    6.29    7.98   11.93  75.15  76.73  89.91 pr:    562.97, r:     562.97
UM TTTSOLUTION  4:  13 12(sub) 15(all), aP(31, 0)    4.84    6.73    9.72  72.92  76.87  77.04 pr:    290.40, r:     290.40
Peak table: 77(sub) 77(all)
Best cell:    12 indexed, Niggli aP(44, 0):     5.00     9.78    15.39    94.40    95.87   100.96 prim:    732.13, red:     732.13
UM TTTSOLUTION  1:  14 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  2:  15 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  3:  16 14(sub) 17(all), aP(31, 0)    4.81    6.95    9.60  72.96  75.71  79.63 pr:    295.49, r:     295.49
UM TTTSOLUTION  4:  17 11(sub) 17(all), aP(31, 0)    6.29    7.98   11.93  75.15  76.73  89.91 pr:    562.97, r:     562.97
Peak table: 77(sub) 77(all)
Best cell:    12 indexed, Niggli aP(44, 0):     5.00     9.78    15.39    94.40    95.87   100.96 prim:    732.13, red:     732.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  18 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  2:  19 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  3:  20 14(sub) 17(all), aP(31, 0)    4.81    6.95    9.60  72.96  75.71  79.63 pr:    295.49, r:     295.49
UM TTTSOLUTION  4:  21 11(sub) 17(all), aP(31, 0)    6.29    7.98   11.93  75.15  76.73  89.91 pr:    562.97, r:     562.97
Peak table: 77(sub) 77(all)
Best cell:    12 indexed, Niggli aP(44, 0):     5.00     9.78    15.39    94.40    95.87   100.96 prim:    732.13, red:     732.13
UM TTTSOLUTION  1:  22 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  2:  23 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  3:  24 14(sub) 17(all), aP(31, 0)    4.81    6.95    9.60  72.96  75.71  79.63 pr:    295.49, r:     295.49
UM TTTSOLUTION  4:  25 11(sub) 17(all), aP(31, 0)    6.29    7.98   11.93  75.15  76.73  89.91 pr:    562.97, r:     562.97
Peak table: 77(sub) 77(all)
Best cell:    12 indexed, Niggli aP(44, 0):     5.00     9.78    15.39    94.40    95.87   100.96 prim:    732.13, red:     732.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  2:  27 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  3:  28 14(sub) 17(all), aP(31, 0)    4.81    6.95    9.60  72.96  75.71  79.63 pr:    295.49, r:     295.49
UM TTTSOLUTION  4:  29 11(sub) 17(all), aP(31, 0)    6.29    7.98   11.93  75.15  76.73  89.91 pr:    562.97, r:     562.97
Peak table: 77(sub) 77(all)
Best cell:    12 indexed, Niggli aP(44, 0):     5.00     9.78    15.39    94.40    95.87   100.96 prim:    732.13, red:     732.13
UM TTTSOLUTION  1:  30 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  2:  31 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  3:  32 14(sub) 17(all), aP(31, 0)    4.81    6.95    9.60  72.96  75.71  79.63 pr:    295.49, r:     295.49
UM TTTSOLUTION  4:  33 11(sub) 17(all), aP(31, 0)    6.29    7.98   11.93  75.15  76.73  89.91 pr:    562.97, r:     562.97
Peak table: 77(sub) 77(all)
Best cell:    12 indexed, Niggli aP(44, 0):     5.00     9.78    15.39    94.40    95.87   100.96 prim:    732.13, red:     732.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  2:  35 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  3:  36 14(sub) 17(all), aP(31, 0)    4.81    6.95    9.60  72.96  75.71  79.63 pr:    295.49, r:     295.49
UM TTTSOLUTION  4:  37 11(sub) 17(all), aP(31, 0)    6.29    7.98   11.93  75.15  76.73  89.91 pr:    562.97, r:     562.97
Peak table: 77(sub) 77(all)
Best cell:    12 indexed, Niggli aP(44, 0):     5.00     9.78    15.39    94.40    95.87   100.96 prim:    732.13, red:     732.13
UM TTTSOLUTION  1:  38 13(sub) 20(all), aP(31, 0)    4.80    6.13    8.30  87.57  80.20  87.50 pr:    240.51, r:     240.51
UM TTTSOLUTION  2:  39 13(sub) 21(all), aP(31, 0)    4.74    6.07    8.73  87.30  83.75  89.53 pr:    249.62, r:     249.62
UM TTTSOLUTION  3:  40 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  4:  41 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  5:  42 14(sub) 17(all), aP(31, 0)    4.81    6.95    9.60  72.96  75.71  79.63 pr:    295.49, r:     295.49
UM TTTSOLUTION  6:  43 11(sub) 17(all), aP(31, 0)    6.29    7.98   11.93  75.15  76.73  89.91 pr:    562.97, r:     562.97
Peak table: 77(sub) 77(all)
Best cell:    13 indexed, Niggli aP(31, 0):     4.80     6.13     8.30    87.57    80.20    87.50 prim:    240.51, red:     240.51
UM TTTSOLUTION  1:  44 13(sub) 20(all), aP(31, 0)    4.80    6.13    8.30  87.57  80.20  87.50 pr:    240.51, r:     240.51
UM TTTSOLUTION  2:  45 13(sub) 21(all), aP(31, 0)    4.74    6.07    8.73  87.30  83.75  89.53 pr:    249.62, r:     249.62
UM TTTSOLUTION  3:  46 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  4:  47 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  5:  48 14(sub) 17(all), aP(31, 0)    4.81    6.95    9.60  72.96  75.71  79.63 pr:    295.49, r:     295.49
UM TTTSOLUTION  6:  49 11(sub) 17(all), aP(31, 0)    6.29    7.98   11.93  75.15  76.73  89.91 pr:    562.97, r:     562.97
Peak table: 77(sub) 77(all)
Best cell:    13 indexed, Niggli aP(31, 0):     4.80     6.13     8.30    87.57    80.20    87.50 prim:    240.51, red:     240.51
UM TTTSOLUTION  1:  50 13(sub) 20(all), aP(31, 0)    4.80    6.13    8.30  87.57  80.20  87.50 pr:    240.51, r:     240.51
UM TTTSOLUTION  2:  51 13(sub) 21(all), aP(31, 0)    4.74    6.07    8.73  87.30  83.75  89.53 pr:    249.62, r:     249.62
UM TTTSOLUTION  3:  52 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  4:  53 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  5:  54 14(sub) 17(all), aP(31, 0)    4.81    6.95    9.60  72.96  75.71  79.63 pr:    295.49, r:     295.49
UM TTTSOLUTION  6:  55 11(sub) 17(all), aP(31, 0)    6.29    7.98   11.93  75.15  76.73  89.91 pr:    562.97, r:     562.97
Peak table: 77(sub) 77(all)
Best cell:    13 indexed, Niggli aP(31, 0):     4.80     6.13     8.30    87.57    80.20    87.50 prim:    240.51, red:     240.51
UM TTTSOLUTION  1:  56 13(sub) 20(all), aP(31, 0)    4.80    6.13    8.30  87.57  80.20  87.50 pr:    240.51, r:     240.51
UM TTTSOLUTION  2:  57 13(sub) 21(all), aP(31, 0)    4.74    6.07    8.73  87.30  83.75  89.53 pr:    249.62, r:     249.62
UM TTTSOLUTION  3:  58 12(sub) 20(all), aP(44, 0)    5.00    9.78   15.39  94.40  95.87 100.96 pr:    732.13, r:     732.13
UM TTTSOLUTION  4:  59 15(sub) 20(all), aP(44, 0)    9.18   12.83   13.40 106.28  93.32 100.92 pr:   1475.59, r:    1475.59
UM TTTSOLUTION  5:  60 14(sub) 17(all), aP(31, 0)    4.81    6.95    9.60  72.96  75.71  79.63 pr:    295.49, r:     295.49
UM TTTSOLUTION  6:  61 11(sub) 17(all), aP(31, 0)    6.29    7.98   11.93  75.15  76.73  89.91 pr:    562.97, r:     562.97
Peak table: 77(sub) 77(all)
Best cell:    13 indexed, Niggli aP(31, 0):     4.80     6.13     8.30    87.57    80.20    87.50 prim:    240.51, red:     240.51
Make subset: 0.00001
Make T-vectors: 0.01600
Make unit cell: 0.14740
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 19 obs out of 77 (total:77,skipped:0) (24.68%)
   UB - matrix:
      -0.003258    0.000699   -0.002045   (  0.000198    0.000015    0.000007 )
      -0.002203    0.003239    0.001555   (  0.000163    0.000012    0.000006 )
       0.003565    0.002415   -0.001679   (  0.000080    0.000006    0.000003 )
   M - matrix:
       0.000028   -0.000000   -0.000003   (  0.000000    0.000001    0.000001 )
      -0.000000    0.000018   -0.000000   (  0.000001    0.000001    0.000001 )
      -0.000003   -0.000000    0.000009   (  0.000001    0.000001    0.000001 )
    unit cell:
       4.80(17)  6.0(2)  8.6(3)       
      88(3)     80(3)   88(3)   
      V = 242(15) 
UB fit with 19 obs out of 77 (total:77,skipped:0) (24.68%)
   UB - matrix:
      -0.003231    0.000767   -0.001964   (  0.000039    0.000148    0.000155 )
      -0.002181    0.003274    0.001583   (  0.000039    0.000149    0.000157 )
       0.003617    0.002522   -0.001569   (  0.000034    0.000131    0.000137 )
   M - matrix:
       0.000028   -0.000000   -0.000003   (  0.000000    0.000001    0.000001 )
      -0.000000    0.000018   -0.000000   (  0.000001    0.000001    0.000001 )
      -0.000003   -0.000000    0.000009   (  0.000001    0.000001    0.000001 )
    unit cell:
       4.80(17)  6.0(2)  8.6(3)       
      88(3)     80(3)   88(3)   
      V = 242(15) 
UB fit with 20 obs out of 77 (total:77,skipped:0) (25.97%)
   UB - matrix:
      -0.003191    0.000852   -0.001874   (  0.000035    0.000153    0.000160 )
      -0.002164    0.003310    0.001621   (  0.000033    0.000141    0.000148 )
       0.003637    0.002563   -0.001526   (  0.000029    0.000125    0.000132 )
   M - matrix:
       0.000028   -0.000001   -0.000003   (  0.000000    0.000001    0.000001 )
      -0.000001    0.000018   -0.000000   (  0.000001    0.000001    0.000001 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000001    0.000001 )
    unit cell:
       4.84(18)  5.88(19)  8.8(3)       
      89(3)     78(3)     88(3)   
      V = 245(15) 
Primitive unit cell refinement
UB fit with 19 obs out of 77 (total:77,skipped:0) (24.68%)
   UB - matrix:
      -0.003231    0.000767   -0.001964   (  0.000039    0.000148    0.000155 )
      -0.002181    0.003274    0.001583   (  0.000039    0.000149    0.000157 )
       0.003617    0.002522   -0.001569   (  0.000034    0.000131    0.000137 )
   M - matrix:
       0.000028   -0.000000   -0.000003   (  0.000000    0.000001    0.000001 )
      -0.000000    0.000018   -0.000000   (  0.000001    0.000001    0.000001 )
      -0.000003   -0.000000    0.000009   (  0.000001    0.000001    0.000001 )
    unit cell:
       4.80(17)  6.0(2)  8.6(3)       
      88(3)     80(3)   88(3)   
      V = 242(15) 
   UB - matrix:
      -0.003191    0.000852   -0.001874   (  0.000035    0.000153    0.000160 )
      -0.002164    0.003310    0.001621   (  0.000033    0.000141    0.000148 )
       0.003637    0.002563   -0.001526   (  0.000029    0.000125    0.000132 )
   M - matrix:
       0.000028   -0.000001   -0.000003   (  0.000000    0.000001    0.000001 )
      -0.000001    0.000018   -0.000000   (  0.000001    0.000001    0.000001 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000001    0.000001 )
UB fit with 21 obs out of 77 (total:77,skipped:0) (27.27%)
    unit cell:
       4.84(18)  5.88(19)  8.8(3)       
      89(3)     78(3)     88(3)   
      V = 245(15) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:46 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:46 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 241 peaks in the peak location table
241 peak locations are merged to 81 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 81 unindexed peaks to the CrysAlis peak table (81 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:46 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
157 peak differences on 39 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745806!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.04830
Make unit cell: 0.05389
Primitive unit cell refinement
UB fit with 17 obs out of 157 (total:157,skipped:0) (10.83%)
   UB - matrix:
      -0.003231    0.000767   -0.001964   (  0.000035    0.000153    0.000160 )
      -0.002181    0.003274    0.001583   (  0.000033    0.000141    0.000148 )
       0.003617    0.002522   -0.001569   (  0.000029    0.000125    0.000132 )
   M - matrix:
       0.000028   -0.000001   -0.000003   (  0.000000    0.000001    0.000001 )
      -0.000001    0.000018   -0.000000   (  0.000001    0.000001    0.000001 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000001    0.000001 )
    unit cell:
       4.80(17)  5.98(19)  8.6(3)       
      88(3)     80(3)     88(3)   
      V = 242(15) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 17 obs out of 157 (total:157,skipped:0) (10.83%)
    unit cell:
       4.80(17)  5.98(19)  8.6(3)       
      88(3)     80(3)     88(3)   
      V = 242(15) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745806!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 81(sub) 81(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00002
Make T-vectors: 0.02269
Make unit cell: 0.02410
   UB - matrix:
      -0.003191    0.000852   -0.001874   (  0.000035    0.000153    0.000160 )
      -0.002164    0.003310    0.001621   (  0.000033    0.000141    0.000148 )
       0.003637    0.002563   -0.001526   (  0.000029    0.000125    0.000132 )
   M - matrix:
       0.000028   -0.000001   -0.000003   (  0.000000    0.000001    0.000001 )
      -0.000001    0.000018   -0.000000   (  0.000001    0.000001    0.000001 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000001    0.000001 )
UB fit with 21 obs out of 81 (total:81,skipped:0) (25.93%)
    unit cell:
       4.84(18)  5.88(19)  8.8(3)       
      89(3)     78(3)     88(3)   
      V = 245(15) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
      -0.003179    0.000885   -0.001831   (  0.000034    0.000151    0.000158 )
      -0.002146    0.003364    0.001691   (  0.000034    0.000151    0.000157 )
       0.003647    0.002593   -0.001488   (  0.000028    0.000125    0.000130 )
   M - matrix:
       0.000028   -0.000001   -0.000003   (  0.000000    0.000001    0.000001 )
      -0.000001    0.000019    0.000000   (  0.000001    0.000001    0.000001 )
      -0.000003    0.000000    0.000008   (  0.000001    0.000001    0.000001 )
UB fit with 21 obs out of 81 (total:81,skipped:0) (25.93%)
    unit cell:
       4.85(18)  5.79(19)  8.8(3)       
      91(3)     78(3)     89(3)   
      V = 243(15) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:46 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:46 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 248 peaks in the peak location table
248 peak locations are merged to 82 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 82 unindexed peaks to the CrysAlis peak table (82 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:46 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
153 peak differences on 41 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745806!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 153(sub) 153(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03504
Make unit cell: 0.02891
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745806!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 4(sub) 12(all), aP(44, 0)    2.64    3.08    4.25  97.68 107.84 103.37 pr:     31.27, r:      31.27
Peak table: 82(sub) 82(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.64     3.08     4.25    97.68   107.84   103.37 prim:     31.27, red:      31.27
UM TTTSOLUTION  1:   2 4(sub) 12(all), aP(44, 0)    2.64    3.08    4.25  97.68 107.84 103.37 pr:     31.27, r:      31.27
UM TTTSOLUTION  2:   3 3(sub) 11(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 82(sub) 82(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.64     3.08     4.25    97.68   107.84   103.37 prim:     31.27, red:      31.27
UM TTTSOLUTION  1:   4 4(sub) 12(all), aP(44, 0)    2.64    3.08    4.25  97.68 107.84 103.37 pr:     31.27, r:      31.27
UM TTTSOLUTION  2:   5 3(sub) 11(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 82(sub) 82(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.64     3.08     4.25    97.68   107.84   103.37 prim:     31.27, red:      31.27
UM TTTSOLUTION  1:   6 4(sub) 12(all), aP(44, 0)    2.64    3.08    4.25  97.68 107.84 103.37 pr:     31.27, r:      31.27
UM TTTSOLUTION  2:   7 3(sub) 11(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 82(sub) 82(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.64     3.08     4.25    97.68   107.84   103.37 prim:     31.27, red:      31.27
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   8 4(sub) 12(all), aP(44, 0)    2.64    3.08    4.25  97.68 107.84 103.37 pr:     31.27, r:      31.27
UM TTTSOLUTION  2:   9 3(sub) 11(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 82(sub) 82(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.64     3.08     4.25    97.68   107.84   103.37 prim:     31.27, red:      31.27
UM TTTSOLUTION  1:  10 4(sub) 12(all), aP(44, 0)    2.64    3.08    4.25  97.68 107.84 103.37 pr:     31.27, r:      31.27
UM TTTSOLUTION  2:  11 3(sub) 11(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 82(sub) 82(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.64     3.08     4.25    97.68   107.84   103.37 prim:     31.27, red:      31.27
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 4(sub) 12(all), aP(44, 0)    2.64    3.08    4.25  97.68 107.84 103.37 pr:     31.27, r:      31.27
UM TTTSOLUTION  2:  13 3(sub) 11(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 82(sub) 82(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.64     3.08     4.25    97.68   107.84   103.37 prim:     31.27, red:      31.27
UM TTTSOLUTION  1:  14 4(sub) 12(all), aP(44, 0)    2.64    3.08    4.25  97.68 107.84 103.37 pr:     31.27, r:      31.27
UM TTTSOLUTION  2:  15 3(sub) 11(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 82(sub) 82(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.64     3.08     4.25    97.68   107.84   103.37 prim:     31.27, red:      31.27
Make subset: 0.00001
Make T-vectors: 0.00841
Make unit cell: 0.02968
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 12 obs out of 82 (total:82,skipped:0) (14.63%)
   UB - matrix:
       0.002932    0.007196   -0.001952   (  0.000034    0.000151    0.000158 )
      -0.009712    0.000645   -0.001549   (  0.000034    0.000151    0.000157 )
       0.002369    0.004629    0.005856   (  0.000028    0.000125    0.000130 )
   M - matrix:
       0.000109    0.000027    0.000024   (  0.000008    0.000004    0.000002 )
       0.000027    0.000074    0.000013   (  0.000004    0.000003    0.000001 )
       0.000024    0.000013    0.000041   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.65(11)   3.08(8)   4.23(6)       
      98(2)     108(3)    103(3)    
      V = 31(1) 
UB fit with 12 obs out of 82 (total:82,skipped:0) (14.63%)
   UB - matrix:
       0.002922    0.007191   -0.001957   (  0.000504    0.000200    0.000048 )
      -0.009728    0.000637   -0.001557   (  0.000400    0.000159    0.000039 )
       0.002505    0.004697    0.005924   (  0.000298    0.000118    0.000029 )
   M - matrix:
       0.000109    0.000027    0.000024   (  0.000008    0.000004    0.000002 )
       0.000027    0.000074    0.000013   (  0.000004    0.000003    0.000001 )
       0.000024    0.000013    0.000041   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.65(11)   3.08(8)   4.23(6)       
      98(2)     108(3)    103(3)    
      V = 31(1) 
UB fit with 12 obs out of 82 (total:82,skipped:0) (14.63%)
   UB - matrix:
       0.002922    0.007191   -0.001957   (  0.000504    0.000200    0.000048 )
      -0.009728    0.000637   -0.001557   (  0.000400    0.000159    0.000039 )
       0.002505    0.004697    0.005924   (  0.000298    0.000118    0.000029 )
   M - matrix:
       0.000109    0.000027    0.000024   (  0.000008    0.000004    0.000002 )
       0.000027    0.000074    0.000013   (  0.000004    0.000003    0.000001 )
       0.000024    0.000013    0.000041   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.65(11)   3.08(8)   4.23(6)       
      98(2)     108(3)    103(3)    
      V = 31(1) 
Primitive unit cell refinement
UB fit with 12 obs out of 82 (total:82,skipped:0) (14.63%)
   UB - matrix:
       0.002922    0.007191   -0.001957   (  0.000504    0.000200    0.000048 )
      -0.009728    0.000637   -0.001557   (  0.000400    0.000159    0.000039 )
       0.002505    0.004697    0.005924   (  0.000298    0.000118    0.000029 )
   M - matrix:
       0.000109    0.000027    0.000024   (  0.000008    0.000004    0.000002 )
       0.000027    0.000074    0.000013   (  0.000004    0.000003    0.000001 )
       0.000024    0.000013    0.000041   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.65(11)   3.08(8)   4.23(6)       
      98(2)     108(3)    103(3)    
      V = 31(1) 
   UB - matrix:
      -0.004879    0.007191    0.001957   (  0.000497    0.000200    0.000048 )
       0.008171    0.000637    0.001557   (  0.000395    0.000159    0.000039 )
       0.003419    0.004697   -0.005924   (  0.000293    0.000118    0.000029 )
   M - matrix:
       0.000102   -0.000014   -0.000017   (  0.000008    0.000004    0.000002 )
      -0.000014    0.000074   -0.000013   (  0.000004    0.000003    0.000001 )
      -0.000017   -0.000013    0.000041   (  0.000002    0.000001    0.000000 )
UB fit with 12 obs out of 82 (total:82,skipped:0) (14.63%)
    unit cell:
       2.65(10)  3.08(8)  4.22(10)       
      73(2)     72(3)    77(3)     
      V = 31(1) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:47 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 253 peaks in the peak location table
253 peak locations are merged to 82 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 82 unindexed peaks to the CrysAlis peak table (82 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
151 peak differences on 42 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745807!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 151(sub) 151(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03447
Make unit cell: 0.02879
Primitive unit cell refinement
UB fit with 3 obs out of 151 (total:151,skipped:0) (1.99%)
   UB - matrix:
       0.002922    0.007191   -0.001957   (  0.000497    0.000200    0.000048 )
      -0.009728    0.000637   -0.001557   (  0.000395    0.000159    0.000039 )
       0.002505    0.004697    0.005924   (  0.000293    0.000118    0.000029 )
   M - matrix:
       0.000102   -0.000014   -0.000017   (  0.000008    0.000004    0.000002 )
      -0.000014    0.000074   -0.000013   (  0.000004    0.000003    0.000001 )
      -0.000017   -0.000013    0.000041   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.65(10)   3.08(8)   4.23(6)       
      98(2)     108(3)    103(3)    
      V = 31(1) 
? singular matrix due to nobs<3 (nobs:1,count:151,pRefineOrientODX_CRY)
UB fit with 1 obs out of 151 (total:151,skipped:0) (0.66%)
    unit cell:
       2.65(10)  3.08(8)  4.22(10)       
      73(2)     72(3)    77(3)     
      V = 31(1) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745807!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 82(sub) 82(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 4(sub) 12(all), aP(31, 0)    2.22    3.33    3.86  77.03  89.83  88.64 pr:     27.76, r:      27.76
Peak table: 82(sub) 82(all)
Best cell:     4 indexed, Niggli aP(31, 0):     2.22     3.33     3.86    77.03    89.83    88.64 prim:     27.76, red:      27.76
UM TTTSOLUTION  1:   2 7(sub) 6(all), aP(44, 0)    5.75    6.98   32.20  93.38  91.06  94.98 pr:   1284.82, r:    1284.82
Peak table: 82(sub) 82(all)
Best cell:     7 indexed, Niggli aP(44, 0):     5.75     6.98    32.20    93.38    91.06    94.98 prim:   1284.82, red:    1284.82
UM TTTSOLUTION  1:   3 7(sub) 6(all), aP(44, 0)    5.75    6.98   32.20  93.38  91.06  94.98 pr:   1284.82, r:    1284.82
Peak table: 82(sub) 82(all)
Best cell:     7 indexed, Niggli aP(44, 0):     5.75     6.98    32.20    93.38    91.06    94.98 prim:   1284.82, red:    1284.82
UM TTTSOLUTION  1:   4 7(sub) 6(all), aP(44, 0)    5.75    6.98   32.20  93.38  91.06  94.98 pr:   1284.82, r:    1284.82
Peak table: 82(sub) 82(all)
Best cell:     7 indexed, Niggli aP(44, 0):     5.75     6.98    32.20    93.38    91.06    94.98 prim:   1284.82, red:    1284.82
UM TTTSOLUTION  1:   5 7(sub) 6(all), aP(44, 0)    5.75    6.98   32.20  93.38  91.06  94.98 pr:   1284.82, r:    1284.82
Peak table: 82(sub) 82(all)
Best cell:     7 indexed, Niggli aP(44, 0):     5.75     6.98    32.20    93.38    91.06    94.98 prim:   1284.82, red:    1284.82
Make subset: 0.00001
Make T-vectors: 0.01405
Make unit cell: 0.02662
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 6 obs out of 82 (total:82,skipped:0) (7.32%)
   UB - matrix:
       0.002815   -0.001326   -0.000505   (  0.000497    0.000200    0.000048 )
      -0.003356   -0.001492   -0.000452   (  0.000395    0.000159    0.000039 )
       0.000040    0.003017   -0.000389   (  0.000293    0.000118    0.000029 )
   M - matrix:
       0.000078    0.000003    0.000001   (  0.000007    0.000002    0.000000 )
       0.000003    0.000013    0.000000   (  0.000002    0.000000    0.000000 )
       0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.91(12)   7.1(2) 32(1)       
      93(3)     101(3)   96(3) 
      V = 650(30) 
UB fit with 6 obs out of 82 (total:82,skipped:0) (7.32%)
   UB - matrix:
       0.005891   -0.000939   -0.000429   (  0.000561    0.000075    0.000013 )
      -0.006479   -0.001873   -0.000531   (  0.000134    0.000018    0.000003 )
      -0.001117    0.002857   -0.000416   (  0.000603    0.000080    0.000013 )
   M - matrix:
       0.000078    0.000003    0.000001   (  0.000007    0.000002    0.000000 )
       0.000003    0.000013    0.000000   (  0.000002    0.000000    0.000000 )
       0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.91(12)   7.1(2) 32(1)       
      93(3)     101(3)   96(3) 
      V = 650(30) 
UB fit with 6 obs out of 82 (total:82,skipped:0) (7.32%)
   UB - matrix:
       0.005891   -0.000939   -0.000429   (  0.000561    0.000075    0.000013 )
      -0.006479   -0.001873   -0.000531   (  0.000134    0.000018    0.000003 )
      -0.001117    0.002857   -0.000416   (  0.000603    0.000080    0.000013 )
   M - matrix:
       0.000078    0.000003    0.000001   (  0.000007    0.000002    0.000000 )
       0.000003    0.000013    0.000000   (  0.000002    0.000000    0.000000 )
       0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.91(12)   7.1(2) 32(1)       
      93(3)     101(3)   96(3) 
      V = 650(30) 
Primitive unit cell refinement
UB fit with 6 obs out of 82 (total:82,skipped:0) (7.32%)
   UB - matrix:
       0.005891   -0.000939   -0.000429   (  0.000561    0.000075    0.000013 )
      -0.006479   -0.001873   -0.000531   (  0.000134    0.000018    0.000003 )
      -0.001117    0.002857   -0.000416   (  0.000603    0.000080    0.000013 )
   M - matrix:
       0.000078    0.000003    0.000001   (  0.000007    0.000002    0.000000 )
       0.000003    0.000013    0.000000   (  0.000002    0.000000    0.000000 )
       0.000001    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.91(12)   7.1(2) 32(1)       
      93(3)     101(3)   96(3) 
      V = 650(30) 
   UB - matrix:
       0.006749   -0.000939   -0.000429   (  0.000536    0.000075    0.000013 )
      -0.005417   -0.001873   -0.000531   (  0.000128    0.000018    0.000003 )
      -0.000284    0.002857   -0.000416   (  0.000576    0.000080    0.000013 )
   M - matrix:
       0.000075    0.000003    0.000000   (  0.000007    0.000002    0.000000 )
       0.000003    0.000013    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 6 obs out of 82 (total:82,skipped:0) (7.32%)
    unit cell:
       2.91(11)  7.1(2) 31.5(10)       
      94(3)     90(3)   96(3)    
      V = 650(30) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:47 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 260 peaks in the peak location table
260 peak locations are merged to 85 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 85 unindexed peaks to the CrysAlis peak table (85 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
157 peak differences on 43 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745807!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03696
Make unit cell: 0.02962
Primitive unit cell refinement
UB fit with 0 obs out of 157 (total:157,skipped:0) (0.00%)
   UB - matrix:
       0.005891   -0.000939   -0.000429   (  0.000536    0.000075    0.000013 )
      -0.006479   -0.001873   -0.000531   (  0.000128    0.000018    0.000003 )
      -0.001117    0.002857   -0.000416   (  0.000576    0.000080    0.000013 )
   M - matrix:
       0.000075    0.000003    0.000000   (  0.000007    0.000002    0.000000 )
       0.000003    0.000013    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.91(12)   7.1(2) 32(1)       
      93(3)     101(3)   96(3) 
      V = 650(30) 
? singular matrix due to nobs<3 (nobs:0,count:157,pRefineOrientODX_CRY)
UB fit with 0 obs out of 157 (total:157,skipped:0) (0.00%)
    unit cell:
       2.91(11)  7.1(2) 31.5(10)       
      94(3)     90(3)   96(3)    
      V = 650(30) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745807!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 85(sub) 85(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 4(sub) 13(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 85(sub) 85(all)
Best cell:     4 indexed, Niggli aP(31, 0):     2.04     3.54     3.97    83.60    88.36    89.00 prim:     28.49, red:      28.49
UM TTTSOLUTION  1:   2 4(sub) 13(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 85(sub) 85(all)
Best cell:     4 indexed, Niggli aP(31, 0):     2.04     3.54     3.97    83.60    88.36    89.00 prim:     28.49, red:      28.49
UM TTTSOLUTION  1:   3 4(sub) 13(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 85(sub) 85(all)
Best cell:     4 indexed, Niggli aP(31, 0):     2.04     3.54     3.97    83.60    88.36    89.00 prim:     28.49, red:      28.49
UM TTTSOLUTION  1:   4 4(sub) 13(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 85(sub) 85(all)
Best cell:     4 indexed, Niggli aP(31, 0):     2.04     3.54     3.97    83.60    88.36    89.00 prim:     28.49, red:      28.49
Make subset: 0.00002
Make T-vectors: 0.01701
Make unit cell: 0.02515
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 85 (total:85,skipped:0) (15.29%)
   UB - matrix:
      -0.000756   -0.006471   -0.001952   (  0.000536    0.000075    0.000013 )
       0.012026    0.000126   -0.001549   (  0.000128    0.000018    0.000003 )
       0.002569   -0.002983    0.005856   (  0.000576    0.000080    0.000013 )
   M - matrix:
       0.000151   -0.000001   -0.000003   (  0.000010    0.000004    0.000002 )
      -0.000001    0.000051   -0.000006   (  0.000004    0.000003    0.000001 )
      -0.000003   -0.000006    0.000041   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.04(6)  3.54(9)  3.94(5)       
      83(1)    88(2)    89(2)    
      V = 28(1) 
UB fit with 13 obs out of 85 (total:85,skipped:0) (15.29%)
   UB - matrix:
      -0.000746   -0.006466   -0.001957   (  0.000499    0.000198    0.000048 )
       0.012041    0.000134   -0.001557   (  0.000408    0.000162    0.000039 )
       0.002433   -0.003051    0.005924   (  0.000290    0.000115    0.000028 )
   M - matrix:
       0.000151   -0.000001   -0.000003   (  0.000010    0.000004    0.000002 )
      -0.000001    0.000051   -0.000006   (  0.000004    0.000003    0.000001 )
      -0.000003   -0.000006    0.000041   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.04(6)  3.54(9)  3.94(5)       
      83(1)    88(2)    89(2)    
      V = 28(1) 
UB fit with 13 obs out of 85 (total:85,skipped:0) (15.29%)
   UB - matrix:
      -0.000746   -0.006466   -0.001957   (  0.000499    0.000198    0.000048 )
       0.012041    0.000134   -0.001557   (  0.000408    0.000162    0.000039 )
       0.002433   -0.003051    0.005924   (  0.000290    0.000115    0.000028 )
   M - matrix:
       0.000151   -0.000001   -0.000003   (  0.000010    0.000004    0.000002 )
      -0.000001    0.000051   -0.000006   (  0.000004    0.000003    0.000001 )
      -0.000003   -0.000006    0.000041   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.04(6)  3.54(9)  3.94(5)       
      83(1)    88(2)    89(2)    
      V = 28(1) 
Primitive unit cell refinement
UB fit with 13 obs out of 85 (total:85,skipped:0) (15.29%)
   UB - matrix:
      -0.000746   -0.006466   -0.001957   (  0.000499    0.000198    0.000048 )
       0.012041    0.000134   -0.001557   (  0.000408    0.000162    0.000039 )
       0.002433   -0.003051    0.005924   (  0.000290    0.000115    0.000028 )
   M - matrix:
       0.000151   -0.000001   -0.000003   (  0.000010    0.000004    0.000002 )
      -0.000001    0.000051   -0.000006   (  0.000004    0.000003    0.000001 )
      -0.000003   -0.000006    0.000041   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.04(6)  3.54(9)  3.94(5)       
      83(1)    88(2)    89(2)    
      V = 28(1) 
   UB - matrix:
      -0.000746   -0.006466   -0.001957   (  0.000499    0.000198    0.000048 )
       0.012041    0.000134   -0.001557   (  0.000408    0.000162    0.000039 )
       0.002433   -0.003051    0.005924   (  0.000290    0.000115    0.000028 )
   M - matrix:
       0.000151   -0.000001   -0.000003   (  0.000010    0.000004    0.000002 )
      -0.000001    0.000051   -0.000006   (  0.000004    0.000003    0.000001 )
      -0.000003   -0.000006    0.000041   (  0.000002    0.000001    0.000000 )
UB fit with 13 obs out of 85 (total:85,skipped:0) (15.29%)
    unit cell:
       2.04(6)  3.54(9)  3.94(5)       
      83(1)    88(2)    89(2)    
      V = 28(1) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:48 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 269 peaks in the peak location table
269 peak locations are merged to 87 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 87 unindexed peaks to the CrysAlis peak table (87 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:48 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
157 peak differences on 45 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745808!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.05862
Make unit cell: 0.04196
Primitive unit cell refinement
UB fit with 3 obs out of 157 (total:157,skipped:0) (1.91%)
   UB - matrix:
      -0.000746   -0.006466   -0.001957   (  0.000499    0.000198    0.000048 )
       0.012041    0.000134   -0.001557   (  0.000408    0.000162    0.000039 )
       0.002433   -0.003051    0.005924   (  0.000290    0.000115    0.000028 )
   M - matrix:
       0.000151   -0.000001   -0.000003   (  0.000010    0.000004    0.000002 )
      -0.000001    0.000051   -0.000006   (  0.000004    0.000003    0.000001 )
      -0.000003   -0.000006    0.000041   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.04(6)  3.54(9)  3.94(5)       
      83(1)    88(2)    89(2)    
      V = 28(1) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 3 obs out of 157 (total:157,skipped:0) (1.91%)
    unit cell:
       2.04(6)  3.54(9)  3.94(5)       
      83(1)    88(2)    89(2)    
      V = 28(1) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745808!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 3(sub) 12(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 87(sub) 87(all)
Best cell:     3 indexed, Niggli aP(31, 0):     2.40     3.18     3.77    70.76    88.93    84.68 prim:     27.06, red:      27.06
UM TTTSOLUTION  1:   2 3(sub) 12(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 87(sub) 87(all)
Best cell:     3 indexed, Niggli aP(31, 0):     2.40     3.18     3.77    70.76    88.93    84.68 prim:     27.06, red:      27.06
UM TTTSOLUTION  1:   3 3(sub) 12(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 87(sub) 87(all)
Best cell:     3 indexed, Niggli aP(31, 0):     2.40     3.18     3.77    70.76    88.93    84.68 prim:     27.06, red:      27.06
UM TTTSOLUTION  1:   4 3(sub) 12(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 87(sub) 87(all)
Best cell:     3 indexed, Niggli aP(31, 0):     2.40     3.18     3.77    70.76    88.93    84.68 prim:     27.06, red:      27.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 3(sub) 12(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 87(sub) 87(all)
Best cell:     3 indexed, Niggli aP(31, 0):     2.40     3.18     3.77    70.76    88.93    84.68 prim:     27.06, red:      27.06
UM TTTSOLUTION  1:   6 3(sub) 12(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 87(sub) 87(all)
Best cell:     3 indexed, Niggli aP(31, 0):     2.40     3.18     3.77    70.76    88.93    84.68 prim:     27.06, red:      27.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 3(sub) 12(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 87(sub) 87(all)
Best cell:     3 indexed, Niggli aP(31, 0):     2.40     3.18     3.77    70.76    88.93    84.68 prim:     27.06, red:      27.06
UM TTTSOLUTION  1:   8 3(sub) 12(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 87(sub) 87(all)
Best cell:     3 indexed, Niggli aP(31, 0):     2.40     3.18     3.77    70.76    88.93    84.68 prim:     27.06, red:      27.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 3(sub) 12(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 87(sub) 87(all)
Best cell:     3 indexed, Niggli aP(31, 0):     2.40     3.18     3.77    70.76    88.93    84.68 prim:     27.06, red:      27.06
UM TTTSOLUTION  1:  10 3(sub) 12(all), aP(31, 0)    2.40    3.18    3.77  70.76  88.93  84.68 pr:     27.06, r:      27.06
Peak table: 87(sub) 87(all)
Best cell:     3 indexed, Niggli aP(31, 0):     2.40     3.18     3.77    70.76    88.93    84.68 prim:     27.06, red:      27.06
Make subset: 0.00001
Make T-vectors: 0.00509
Make unit cell: 0.02644
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 12 obs out of 87 (total:87,skipped:0) (13.79%)
   UB - matrix:
      -0.002432    0.007309    0.001114   (  0.000499    0.000198    0.000048 )
       0.010208    0.000783    0.000641   (  0.000408    0.000162    0.000039 )
       0.000418    0.004058   -0.006932   (  0.000290    0.000115    0.000028 )
   M - matrix:
       0.000110   -0.000008    0.000001   (  0.000009    0.000004    0.000002 )
      -0.000008    0.000071   -0.000019   (  0.000004    0.000003    0.000001 )
       0.000001   -0.000019    0.000050   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.40(10)  3.18(9)  3.77(4)       
      71(2)     89(2)    85(3)    
      V = 27(1) 
UB fit with 12 obs out of 87 (total:87,skipped:0) (13.79%)
   UB - matrix:
      -0.002432    0.007309    0.001114   (  0.000535    0.000215    0.000072 )
       0.010208    0.000783    0.000641   (  0.000437    0.000175    0.000058 )
       0.000418    0.004058   -0.006932   (  0.000198    0.000079    0.000026 )
   M - matrix:
       0.000110   -0.000008    0.000001   (  0.000009    0.000004    0.000002 )
      -0.000008    0.000071   -0.000019   (  0.000004    0.000003    0.000001 )
       0.000001   -0.000019    0.000050   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.40(10)  3.18(9)  3.77(4)       
      71(2)     89(2)    85(3)    
      V = 27(1) 
UB fit with 12 obs out of 87 (total:87,skipped:0) (13.79%)
   UB - matrix:
      -0.002432    0.007309    0.001114   (  0.000535    0.000215    0.000072 )
       0.010208    0.000783    0.000641   (  0.000437    0.000175    0.000058 )
       0.000418    0.004058   -0.006932   (  0.000198    0.000079    0.000026 )
   M - matrix:
       0.000110   -0.000008    0.000001   (  0.000009    0.000004    0.000002 )
      -0.000008    0.000071   -0.000019   (  0.000004    0.000003    0.000001 )
       0.000001   -0.000019    0.000050   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.40(10)  3.18(9)  3.77(4)       
      71(2)     89(2)    85(3)    
      V = 27(1) 
Primitive unit cell refinement
UB fit with 12 obs out of 87 (total:87,skipped:0) (13.79%)
   UB - matrix:
      -0.002432    0.007309    0.001114   (  0.000535    0.000215    0.000072 )
       0.010208    0.000783    0.000641   (  0.000437    0.000175    0.000058 )
       0.000418    0.004058   -0.006932   (  0.000198    0.000079    0.000026 )
   M - matrix:
       0.000110   -0.000008    0.000001   (  0.000009    0.000004    0.000002 )
      -0.000008    0.000071   -0.000019   (  0.000004    0.000003    0.000001 )
       0.000001   -0.000019    0.000050   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.40(10)  3.18(9)  3.77(4)       
      71(2)     89(2)    85(3)    
      V = 27(1) 
   UB - matrix:
      -0.002432    0.007309    0.001114   (  0.000535    0.000215    0.000072 )
       0.010208    0.000783    0.000641   (  0.000437    0.000175    0.000058 )
       0.000418    0.004058   -0.006932   (  0.000198    0.000079    0.000026 )
   M - matrix:
       0.000110   -0.000008    0.000001   (  0.000009    0.000004    0.000002 )
      -0.000008    0.000071   -0.000019   (  0.000004    0.000003    0.000001 )
       0.000001   -0.000019    0.000050   (  0.000002    0.000001    0.000000 )
UB fit with 12 obs out of 87 (total:87,skipped:0) (13.79%)
    unit cell:
       2.40(10)  3.18(9)  3.77(4)       
      71(2)     89(2)    85(3)    
      V = 27(1) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:48 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:48 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 275 peaks in the peak location table
275 peak locations are merged to 88 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 88 unindexed peaks to the CrysAlis peak table (88 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:48 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
157 peak differences on 46 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745808!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.04874
Make unit cell: 0.06048
Primitive unit cell refinement
UB fit with 3 obs out of 157 (total:157,skipped:0) (1.91%)
   UB - matrix:
      -0.002432    0.007309    0.001114   (  0.000535    0.000215    0.000072 )
       0.010208    0.000783    0.000641   (  0.000437    0.000175    0.000058 )
       0.000418    0.004058   -0.006932   (  0.000198    0.000079    0.000026 )
   M - matrix:
       0.000110   -0.000008    0.000001   (  0.000009    0.000004    0.000002 )
      -0.000008    0.000071   -0.000019   (  0.000004    0.000003    0.000001 )
       0.000001   -0.000019    0.000050   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.40(10)  3.18(9)  3.77(4)       
      71(2)     89(2)    85(3)    
      V = 27(1) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 3 obs out of 157 (total:157,skipped:0) (1.91%)
    unit cell:
       2.40(10)  3.18(9)  3.77(4)       
      71(2)     89(2)    85(3)    
      V = 27(1) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745808!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 88(sub) 88(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 88(sub) 88(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 88(sub) 88(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 88(sub) 88(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 88(sub) 88(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 4(sub) 16(all), aP(44, 0)    2.80    3.50    6.64  91.92  91.86 112.26 pr:     60.12, r:      60.12
Peak table: 88(sub) 88(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.80     3.50     6.64    91.92    91.86   112.26 prim:     60.12, red:      60.12
UM TTTSOLUTION  1:   2 4(sub) 16(all), aP(44, 0)    2.80    3.50    6.64  91.92  91.86 112.26 pr:     60.12, r:      60.12
Peak table: 88(sub) 88(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.80     3.50     6.64    91.92    91.86   112.26 prim:     60.12, red:      60.12
UM TTTSOLUTION  1:   3 4(sub) 16(all), aP(44, 0)    2.80    3.50    6.64  91.92  91.86 112.26 pr:     60.12, r:      60.12
Peak table: 88(sub) 88(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.80     3.50     6.64    91.92    91.86   112.26 prim:     60.12, red:      60.12
UM TTTSOLUTION  1:   4 4(sub) 16(all), aP(44, 0)    2.80    3.50    6.64  91.92  91.86 112.26 pr:     60.12, r:      60.12
Peak table: 88(sub) 88(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.80     3.50     6.64    91.92    91.86   112.26 prim:     60.12, red:      60.12
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 4(sub) 16(all), aP(44, 0)    2.80    3.50    6.64  91.92  91.86 112.26 pr:     60.12, r:      60.12
Peak table: 88(sub) 88(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.80     3.50     6.64    91.92    91.86   112.26 prim:     60.12, red:      60.12
UM TTTSOLUTION  1:   6 4(sub) 16(all), aP(44, 0)    2.80    3.50    6.64  91.92  91.86 112.26 pr:     60.12, r:      60.12
Peak table: 88(sub) 88(all)
Best cell:     4 indexed, Niggli aP(44, 0):     2.80     3.50     6.64    91.92    91.86   112.26 prim:     60.12, red:      60.12
Make subset: 0.00000
Make T-vectors: 0.00934
Make unit cell: 0.01949
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 15 obs out of 88 (total:88,skipped:0) (17.05%)
   UB - matrix:
       0.009160    0.000774    0.000751   (  0.000535    0.000215    0.000072 )
       0.002622    0.007689    0.000488   (  0.000437    0.000175    0.000058 )
      -0.001728   -0.000780    0.003681   (  0.000198    0.000079    0.000026 )
   M - matrix:
       0.000093    0.000031    0.000003   (  0.000006    0.000005    0.000001 )
       0.000031    0.000054    0.000000   (  0.000005    0.000008    0.000001 )
       0.000003    0.000000    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
       2.91(13)  3.8(3)   6.54(7)       
      89(3)     94(2)   116(6)    
      V = 65(6) 
UB fit with 15 obs out of 88 (total:88,skipped:0) (17.05%)
   UB - matrix:
       0.009061    0.000947    0.000726   (  0.000316    0.000505    0.000026 )
       0.002926    0.007158    0.000563   (  0.000333    0.000532    0.000028 )
      -0.001500   -0.001179    0.003738   (  0.000198    0.000318    0.000017 )
   M - matrix:
       0.000093    0.000031    0.000003   (  0.000006    0.000005    0.000001 )
       0.000031    0.000054    0.000000   (  0.000005    0.000008    0.000001 )
       0.000003    0.000000    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
       2.91(13)  3.8(3)   6.54(7)       
      89(3)     94(2)   116(6)    
      V = 65(6) 
UB fit with 16 obs out of 88 (total:88,skipped:0) (18.18%)
   UB - matrix:
       0.009111    0.000858    0.000739   (  0.000323    0.000517    0.000026 )
       0.002888    0.007225    0.000554   (  0.000330    0.000527    0.000026 )
      -0.001428   -0.001305    0.003756   (  0.000253    0.000404    0.000020 )
   M - matrix:
       0.000093    0.000031    0.000003   (  0.000006    0.000006    0.000001 )
       0.000031    0.000055   -0.000000   (  0.000006    0.000008    0.000002 )
       0.000003   -0.000000    0.000015   (  0.000001    0.000002    0.000000 )
    unit cell:
       2.89(13)  3.8(3)   6.52(9)       
      87(3)     95(2)   115(6)    
      V = 64(6) 
Primitive unit cell refinement
UB fit with 15 obs out of 88 (total:88,skipped:0) (17.05%)
   UB - matrix:
       0.009061    0.000947    0.000726   (  0.000316    0.000505    0.000026 )
       0.002926    0.007158    0.000563   (  0.000333    0.000532    0.000028 )
      -0.001500   -0.001179    0.003738   (  0.000198    0.000318    0.000017 )
   M - matrix:
       0.000093    0.000031    0.000003   (  0.000006    0.000005    0.000001 )
       0.000031    0.000054    0.000000   (  0.000005    0.000008    0.000001 )
       0.000003    0.000000    0.000015   (  0.000001    0.000001    0.000000 )
    unit cell:
       2.91(13)  3.8(3)   6.54(7)       
      89(3)     94(2)   116(6)    
      V = 65(6) 
   UB - matrix:
      -0.008253   -0.000858    0.000739   (  0.000831    0.000517    0.000026 )
       0.004338   -0.007225    0.000554   (  0.000847    0.000527    0.000026 )
       0.000122    0.001305    0.003756   (  0.000650    0.000404    0.000020 )
   M - matrix:
       0.000087   -0.000024   -0.000003   (  0.000016    0.000008    0.000003 )
      -0.000024    0.000055    0.000000   (  0.000008    0.000008    0.000002 )
      -0.000003    0.000000    0.000015   (  0.000003    0.000002    0.000000 )
UB fit with 16 obs out of 88 (total:88,skipped:0) (18.18%)
    unit cell:
       2.9(3)  3.6(3)  6.52(14)       
      89(4)   85(5)   70(8)     
      V = 64(8) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:49 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:49 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 281 peaks in the peak location table
281 peak locations are merged to 90 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 90 unindexed peaks to the CrysAlis peak table (90 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:49 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
157 peak differences on 48 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745809!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 157(sub) 157(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03672
Make unit cell: 0.02929
Primitive unit cell refinement
UB fit with 6 obs out of 157 (total:157,skipped:0) (3.82%)
   UB - matrix:
       0.009061    0.000947    0.000726   (  0.000831    0.000517    0.000026 )
       0.002926    0.007158    0.000563   (  0.000847    0.000527    0.000026 )
      -0.001500   -0.001179    0.003738   (  0.000650    0.000404    0.000020 )
   M - matrix:
       0.000087   -0.000024   -0.000003   (  0.000016    0.000008    0.000003 )
      -0.000024    0.000055    0.000000   (  0.000008    0.000008    0.000002 )
      -0.000003    0.000000    0.000015   (  0.000003    0.000002    0.000000 )
    unit cell:
       2.9(3)  3.8(3)   6.54(12)       
      89(4)   94(5)   116(9)     
      V = 65(8) 
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 8 obs out of 157 (total:157,skipped:0) (5.10%)
    unit cell:
      2528(3) 6776(2) 30255(5)       
        88(4)   86(5)    71(8) 
      V = 0(8) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745809!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 90(sub) 90(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 4(sub) 16(all), aP(31, 0)    2.29    2.96    3.01  70.83  75.94  79.90 pr:     18.59, r:      18.59
Peak table: 90(sub) 90(all)
Best cell:     4 indexed, Niggli aP(31, 0):     2.29     2.96     3.01    70.83    75.94    79.90 prim:     18.59, red:      18.59
UM TTTSOLUTION  1:   2 4(sub) 16(all), aP(31, 0)    2.29    2.96    3.01  70.83  75.94  79.90 pr:     18.59, r:      18.59
Peak table: 90(sub) 90(all)
Best cell:     4 indexed, Niggli aP(31, 0):     2.29     2.96     3.01    70.83    75.94    79.90 prim:     18.59, red:      18.59
UM TTTSOLUTION  1:   3 4(sub) 16(all), aP(31, 0)    2.29    2.96    3.01  70.83  75.94  79.90 pr:     18.59, r:      18.59
Peak table: 90(sub) 90(all)
Best cell:     4 indexed, Niggli aP(31, 0):     2.29     2.96     3.01    70.83    75.94    79.90 prim:     18.59, red:      18.59
UM TTTSOLUTION  1:   4 4(sub) 16(all), aP(31, 0)    2.29    2.96    3.01  70.83  75.94  79.90 pr:     18.59, r:      18.59
Peak table: 90(sub) 90(all)
Best cell:     4 indexed, Niggli aP(31, 0):     2.29     2.96     3.01    70.83    75.94    79.90 prim:     18.59, red:      18.59
Make subset: 0.00001
Make T-vectors: 0.01354
Make unit cell: 0.02051
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 90 (total:90,skipped:0) (17.78%)
   UB - matrix:
      -0.002252   -0.008423    0.001511   (  0.000831    0.000517    0.000026 )
      -0.001463   -0.001424    0.008888   (  0.000847    0.000527    0.000026 )
      -0.011042    0.002874    0.000366   (  0.000650    0.000404    0.000020 )
   M - matrix:
       0.000135   -0.000011   -0.000019   (  0.000001    0.000003    0.000005 )
      -0.000011    0.000081   -0.000025   (  0.000003    0.000005    0.000005 )
      -0.000019   -0.000025    0.000078   (  0.000005    0.000005    0.000009 )
    unit cell:
       2.24(3)  2.98(11)  3.08(18)       
      70(4)    76(3)     80(2)     
      V = 19(1) 
UB fit with 16 obs out of 90 (total:90,skipped:0) (17.78%)
   UB - matrix:
      -0.002216   -0.008423    0.001547   (  0.000077    0.000307    0.000491 )
      -0.001661   -0.001424    0.008689   (  0.000078    0.000313    0.000501 )
      -0.011268    0.002874    0.000140   (  0.000060    0.000240    0.000384 )
   M - matrix:
       0.000135   -0.000011   -0.000019   (  0.000001    0.000003    0.000005 )
      -0.000011    0.000081   -0.000025   (  0.000003    0.000005    0.000005 )
      -0.000019   -0.000025    0.000078   (  0.000005    0.000005    0.000009 )
    unit cell:
       2.24(3)  2.98(11)  3.08(18)       
      70(4)    76(3)     80(2)     
      V = 19(1) 
UB fit with 16 obs out of 90 (total:90,skipped:0) (17.78%)
   UB - matrix:
      -0.002216   -0.008423    0.001547   (  0.000077    0.000307    0.000491 )
      -0.001661   -0.001424    0.008689   (  0.000078    0.000313    0.000501 )
      -0.011268    0.002874    0.000140   (  0.000060    0.000240    0.000384 )
   M - matrix:
       0.000135   -0.000011   -0.000019   (  0.000001    0.000003    0.000005 )
      -0.000011    0.000081   -0.000025   (  0.000003    0.000005    0.000005 )
      -0.000019   -0.000025    0.000078   (  0.000005    0.000005    0.000009 )
    unit cell:
       2.24(3)  2.98(11)  3.08(18)       
      70(4)    76(3)     80(2)     
      V = 19(1) 
Primitive unit cell refinement
UB fit with 16 obs out of 90 (total:90,skipped:0) (17.78%)
   UB - matrix:
      -0.002216   -0.008423    0.001547   (  0.000077    0.000307    0.000491 )
      -0.001661   -0.001424    0.008689   (  0.000078    0.000313    0.000501 )
      -0.011268    0.002874    0.000140   (  0.000060    0.000240    0.000384 )
   M - matrix:
       0.000135   -0.000011   -0.000019   (  0.000001    0.000003    0.000005 )
      -0.000011    0.000081   -0.000025   (  0.000003    0.000005    0.000005 )
      -0.000019   -0.000025    0.000078   (  0.000005    0.000005    0.000009 )
    unit cell:
       2.24(3)  2.98(11)  3.08(18)       
      70(4)    76(3)     80(2)     
      V = 19(1) 
   UB - matrix:
      -0.002216   -0.008423    0.001547   (  0.000077    0.000307    0.000491 )
      -0.001661   -0.001424    0.008689   (  0.000078    0.000313    0.000501 )
      -0.011268    0.002874    0.000140   (  0.000060    0.000240    0.000384 )
   M - matrix:
       0.000135   -0.000011   -0.000019   (  0.000001    0.000003    0.000005 )
      -0.000011    0.000081   -0.000025   (  0.000003    0.000005    0.000005 )
      -0.000019   -0.000025    0.000078   (  0.000005    0.000005    0.000009 )
UB fit with 16 obs out of 90 (total:90,skipped:0) (17.78%)
    unit cell:
       2.24(3)  2.98(11)  3.08(18)       
      70(4)    76(3)     80(2)     
      V = 19(1) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:49 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:49 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 295 peaks in the peak location table
295 peak locations are merged to 94 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 94 unindexed peaks to the CrysAlis peak table (94 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:50 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
165 peak differences on 49 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745810!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03988
Make unit cell: 0.03878
Primitive unit cell refinement
UB fit with 9 obs out of 165 (total:165,skipped:0) (5.45%)
   UB - matrix:
      -0.002216   -0.008423    0.001547   (  0.000077    0.000307    0.000491 )
      -0.001661   -0.001424    0.008689   (  0.000078    0.000313    0.000501 )
      -0.011268    0.002874    0.000140   (  0.000060    0.000240    0.000384 )
   M - matrix:
       0.000135   -0.000011   -0.000019   (  0.000001    0.000003    0.000005 )
      -0.000011    0.000081   -0.000025   (  0.000003    0.000005    0.000005 )
      -0.000019   -0.000025    0.000078   (  0.000005    0.000005    0.000009 )
    unit cell:
       2.24(3)  2.98(11)  3.08(18)       
      70(4)    76(3)     80(2)     
      V = 19(1) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 9 obs out of 165 (total:165,skipped:0) (5.45%)
    unit cell:
       2.24(3)  2.98(11)  3.08(18)       
      70(4)    76(3)     80(2)     
      V = 19(1) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745810!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 10(sub) 22(all), aP(31, 0)    5.09   12.55   33.84  83.45  88.48  79.85 pr:   2116.30, r:    2116.30
Peak table: 94(sub) 94(all)
Best cell:    10 indexed, Niggli aP(31, 0):     5.09    12.55    33.84    83.45    88.48    79.85 prim:   2116.30, red:    2116.30
Make subset: 0.00002
Make T-vectors: 0.02558
Make unit cell: 0.02681
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 19 obs out of 94 (total:94,skipped:0) (20.21%)
   UB - matrix:
       0.003186   -0.001750   -0.000049   (  0.000077    0.000307    0.000491 )
      -0.003855   -0.001002    0.000008   (  0.000078    0.000313    0.000501 )
      -0.000220    0.000331   -0.000745   (  0.000060    0.000240    0.000384 )
   M - matrix:
       0.000017   -0.000002    0.000000   (  0.000003    0.000001    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000001    0.000000    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.3(4) 12.6(7) 33.62(18)       
      85(2)   89(2)   77(5)     
      V = 2576(190) 
UB fit with 19 obs out of 94 (total:94,skipped:0) (20.21%)
   UB - matrix:
       0.002928   -0.001724   -0.000043   (  0.000410    0.000035    0.000012 )
      -0.002871   -0.001084   -0.000026   (  0.000223    0.000019    0.000007 )
      -0.000085    0.000317   -0.000748   (  0.000102    0.000009    0.000003 )
   M - matrix:
       0.000017   -0.000002    0.000000   (  0.000003    0.000001    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000001    0.000000    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.3(4) 12.6(7) 33.62(18)       
      85(2)   89(2)   77(5)     
      V = 2576(190) 
UB fit with 22 obs out of 94 (total:94,skipped:0) (23.40%)
   UB - matrix:
       0.003049   -0.001737   -0.000045   (  0.000302    0.000025    0.000008 )
      -0.002902   -0.001082   -0.000025   (  0.000165    0.000014    0.000004 )
      -0.000048    0.000312   -0.000748   (  0.000080    0.000007    0.000002 )
   M - matrix:
       0.000018   -0.000002   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.2(2) 12.6(5) 33.60(13)       
      85(1)   88(1)   75(4)     
      V = 2509(130) 
Primitive unit cell refinement
UB fit with 19 obs out of 94 (total:94,skipped:0) (20.21%)
   UB - matrix:
       0.002928   -0.001724   -0.000043   (  0.000410    0.000035    0.000012 )
      -0.002871   -0.001084   -0.000026   (  0.000223    0.000019    0.000007 )
      -0.000085    0.000317   -0.000748   (  0.000102    0.000009    0.000003 )
   M - matrix:
       0.000017   -0.000002    0.000000   (  0.000003    0.000001    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000001    0.000000    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.3(4) 12.6(7) 33.62(18)       
      85(2)   89(2)   77(5)     
      V = 2576(190) 
   UB - matrix:
       0.003049   -0.001737   -0.000045   (  0.000302    0.000025    0.000008 )
      -0.002902   -0.001082   -0.000025   (  0.000165    0.000014    0.000004 )
      -0.000048    0.000312   -0.000748   (  0.000080    0.000007    0.000002 )
   M - matrix:
       0.000018   -0.000002   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 94 (total:94,skipped:0) (23.40%)
    unit cell:
       6.2(2) 12.6(5) 33.60(13)       
      85(1)   88(1)   75(4)     
      V = 2509(130) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:50 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:50 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 300 peaks in the peak location table
300 peak locations are merged to 94 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 94 unindexed peaks to the CrysAlis peak table (94 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:50 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
165 peak differences on 49 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745810!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.04341
Make unit cell: 0.04687
Primitive unit cell refinement
UB fit with 10 obs out of 165 (total:165,skipped:0) (6.06%)
   UB - matrix:
       0.002928   -0.001724   -0.000043   (  0.000302    0.000025    0.000008 )
      -0.002871   -0.001084   -0.000026   (  0.000165    0.000014    0.000004 )
      -0.000085    0.000317   -0.000748   (  0.000080    0.000007    0.000002 )
   M - matrix:
       0.000018   -0.000002   -0.000000   (  0.000002    0.000001    0.000000 )
      -0.000002    0.000004   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.3(3) 12.6(5) 33.62(13)       
      85(1)   89(1)   77(4)     
      V = 2576(140) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 10 obs out of 165 (total:165,skipped:0) (6.06%)
    unit cell:
       6.3(3) 12.6(5) 33.62(13)       
      85(1)   89(1)   77(4)     
      V = 2576(140) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745810!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 9(sub) 15(all), aP(31, 0)    2.91    2.97   29.96  88.17  88.35  73.65 pr:    248.65, r:     248.65
UM TTTSOLUTION  2:   2 8(sub) 14(all), mI(43, 2)    2.81   56.91    3.06  89.04 112.61  89.06 pr:    225.75, r:     451.50
Peak table: 94(sub) 94(all)
Best cell:     9 indexed, Niggli aP(31, 0):     2.91     2.97    29.96    88.17    88.35    73.65 prim:    248.65, red:     248.65
UM TTTSOLUTION  1:   3 9(sub) 15(all), aP(31, 0)    2.91    2.97   29.96  88.17  88.35  73.65 pr:    248.65, r:     248.65
UM TTTSOLUTION  2:   4 8(sub) 14(all), mI(43, 2)    2.81   56.91    3.06  89.04 112.61  89.06 pr:    225.75, r:     451.50
Peak table: 94(sub) 94(all)
Best cell:     9 indexed, Niggli aP(31, 0):     2.91     2.97    29.96    88.17    88.35    73.65 prim:    248.65, red:     248.65
UM TTTSOLUTION  1:   5 9(sub) 15(all), aP(31, 0)    2.91    2.97   29.96  88.17  88.35  73.65 pr:    248.65, r:     248.65
UM TTTSOLUTION  2:   6 8(sub) 14(all), mI(43, 2)    2.81   56.91    3.06  89.04 112.61  89.06 pr:    225.75, r:     451.50
Peak table: 94(sub) 94(all)
Best cell:     9 indexed, Niggli aP(31, 0):     2.91     2.97    29.96    88.17    88.35    73.65 prim:    248.65, red:     248.65
UM TTTSOLUTION  1:   7 9(sub) 15(all), aP(31, 0)    2.91    2.97   29.96  88.17  88.35  73.65 pr:    248.65, r:     248.65
UM TTTSOLUTION  2:   8 8(sub) 14(all), mI(43, 2)    2.81   56.91    3.06  89.04 112.61  89.06 pr:    225.75, r:     451.50
Peak table: 94(sub) 94(all)
Best cell:     9 indexed, Niggli aP(31, 0):     2.91     2.97    29.96    88.17    88.35    73.65 prim:    248.65, red:     248.65
Make subset: 0.00001
Make T-vectors: 0.01450
Make unit cell: 0.02484
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 94 (total:94,skipped:0) (14.89%)
   UB - matrix:
       0.008615   -0.000677   -0.000193   (  0.000302    0.000025    0.000008 )
       0.001531   -0.008638   -0.000107   (  0.000165    0.000014    0.000004 )
      -0.002065    0.001531   -0.000809   (  0.000080    0.000007    0.000002 )
   M - matrix:
       0.000080   -0.000032    0.000000   (  0.000004    0.000004    0.000000 )
      -0.000032    0.000084   -0.000000   (  0.000004    0.000006    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.05(10)  2.97(10) 30.0(2)       
      88(1)     93(1)     67(4)   
      V = 251(12) 
UB fit with 14 obs out of 94 (total:94,skipped:0) (14.89%)
   UB - matrix:
       0.008550   -0.001716   -0.000128   (  0.000255    0.000445    0.000012 )
       0.001519   -0.008827   -0.000095   (  0.000172    0.000300    0.000008 )
      -0.002052    0.001742   -0.000822   (  0.000099    0.000172    0.000005 )
   M - matrix:
       0.000080   -0.000032    0.000000   (  0.000004    0.000004    0.000000 )
      -0.000032    0.000084   -0.000000   (  0.000004    0.000006    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.05(10)  2.97(10) 30.0(2)       
      88(1)     93(1)     67(4)   
      V = 251(12) 
UB fit with 15 obs out of 94 (total:94,skipped:0) (15.96%)
   UB - matrix:
       0.008550   -0.001716   -0.000128   (  0.000255    0.000445    0.000012 )
       0.001519   -0.008827   -0.000095   (  0.000172    0.000300    0.000008 )
      -0.002052    0.001742   -0.000822   (  0.000099    0.000172    0.000005 )
   M - matrix:
       0.000079   -0.000038    0.000001   (  0.000007    0.000007    0.000000 )
      -0.000038    0.000096   -0.000001   (  0.000007    0.000011    0.000000 )
       0.000001   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.15(17)  2.85(17) 30.0(3)       
      87(2)     94(2)     65(6)   
      V = 241(20) 
Primitive unit cell refinement
UB fit with 14 obs out of 94 (total:94,skipped:0) (14.89%)
   UB - matrix:
       0.008615   -0.000677   -0.000193   (  0.000255    0.000445    0.000012 )
       0.001531   -0.008638   -0.000107   (  0.000172    0.000300    0.000008 )
      -0.002065    0.001531   -0.000809   (  0.000099    0.000172    0.000005 )
   M - matrix:
       0.000080   -0.000032    0.000000   (  0.000004    0.000004    0.000000 )
      -0.000032    0.000084   -0.000000   (  0.000004    0.000006    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.05(10)  2.97(10) 30.0(2)       
      88(1)     93(1)     67(4)   
      V = 251(12) 
   UB - matrix:
       0.008550   -0.001716   -0.000128   (  0.000255    0.000445    0.000012 )
       0.001519   -0.008827   -0.000095   (  0.000172    0.000300    0.000008 )
      -0.002052    0.001742   -0.000822   (  0.000099    0.000172    0.000005 )
   M - matrix:
       0.000080   -0.000032    0.000000   (  0.000004    0.000004    0.000000 )
      -0.000032    0.000084   -0.000000   (  0.000004    0.000006    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 94 (total:94,skipped:0) (15.96%)
    unit cell:
       3.05(10)  2.97(10) 30.0(2)       
      88(1)     93(1)     67(4)   
      V = 251(12) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:50 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:50 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 304 peaks in the peak location table
304 peak locations are merged to 94 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 94 unindexed peaks to the CrysAlis peak table (94 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:50 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
161 peak differences on 50 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745810!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 161(sub) 161(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03872
Make unit cell: 0.03824
Primitive unit cell refinement
UB fit with 3 obs out of 161 (total:161,skipped:0) (1.86%)
   UB - matrix:
       0.008615   -0.000677   -0.000193   (  0.000255    0.000445    0.000012 )
       0.001531   -0.008638   -0.000107   (  0.000172    0.000300    0.000008 )
      -0.002065    0.001531   -0.000809   (  0.000099    0.000172    0.000005 )
   M - matrix:
       0.000080   -0.000032    0.000000   (  0.000004    0.000004    0.000000 )
      -0.000032    0.000084   -0.000000   (  0.000004    0.000006    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.91(9)  2.97(10) 30.0(2)       
      88(1)    88(1)     74(3)   
      V = 249(12) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 3 obs out of 161 (total:161,skipped:0) (1.86%)
    unit cell:
       2.91(9)  2.97(10) 30.0(2)       
      88(1)    88(1)     74(3)   
      V = 249(12) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745810!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 94(sub) 94(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.02722
Make unit cell: 0.03459
   UB - matrix:
       0.008615   -0.000677   -0.000193   (  0.000255    0.000445    0.000012 )
       0.001531   -0.008638   -0.000107   (  0.000172    0.000300    0.000008 )
      -0.002065    0.001531   -0.000809   (  0.000099    0.000172    0.000005 )
   M - matrix:
       0.000080   -0.000032    0.000000   (  0.000004    0.000004    0.000000 )
      -0.000032    0.000084   -0.000000   (  0.000004    0.000006    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 94 (total:94,skipped:0) (14.89%)
    unit cell:
       3.05(10)  2.97(10) 30.0(2)       
      88(1)     93(1)     67(4)   
      V = 251(12) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.008512   -0.002329   -0.000090   (  0.000429    0.000717    0.000015 )
       0.001489   -0.009312   -0.000065   (  0.000324    0.000541    0.000011 )
      -0.002037    0.001984   -0.000837   (  0.000168    0.000281    0.000006 )
   M - matrix:
       0.000079   -0.000038    0.000001   (  0.000007    0.000007    0.000000 )
      -0.000038    0.000096   -0.000001   (  0.000007    0.000011    0.000000 )
       0.000001   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 94 (total:94,skipped:0) (17.02%)
    unit cell:
       3.15(17)  2.85(17) 30.0(3)       
      87(2)     94(2)     65(6)   
      V = 241(20) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:51 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:51 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 314 peaks in the peak location table
314 peak locations are merged to 96 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 96 unindexed peaks to the CrysAlis peak table (96 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:51 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
163 peak differences on 51 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745811!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03966
Make unit cell: 0.03035
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745811!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 96(sub) 96(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 96(sub) 96(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 6(sub) 18(all), aP(31, 0)    2.29    2.92    3.10  69.07  71.40  72.45 pr:     17.91, r:      17.91
UM TTTSOLUTION  2:   2 4(sub) 14(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 96(sub) 96(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.29     2.92     3.10    69.07    71.40    72.45 prim:     17.91, red:      17.91
UM TTTSOLUTION  1:   3 6(sub) 18(all), aP(31, 0)    2.29    2.92    3.10  69.07  71.40  72.45 pr:     17.91, r:      17.91
UM TTTSOLUTION  2:   4 4(sub) 14(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 96(sub) 96(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.29     2.92     3.10    69.07    71.40    72.45 prim:     17.91, red:      17.91
UM TTTSOLUTION  1:   5 6(sub) 18(all), aP(31, 0)    2.29    2.92    3.10  69.07  71.40  72.45 pr:     17.91, r:      17.91
UM TTTSOLUTION  2:   6 4(sub) 14(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 96(sub) 96(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.29     2.92     3.10    69.07    71.40    72.45 prim:     17.91, red:      17.91
UM TTTSOLUTION  1:   7 6(sub) 18(all), aP(31, 0)    2.29    2.92    3.10  69.07  71.40  72.45 pr:     17.91, r:      17.91
UM TTTSOLUTION  2:   8 4(sub) 14(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 96(sub) 96(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.29     2.92     3.10    69.07    71.40    72.45 prim:     17.91, red:      17.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 6(sub) 18(all), aP(31, 0)    2.29    2.92    3.10  69.07  71.40  72.45 pr:     17.91, r:      17.91
UM TTTSOLUTION  2:  10 4(sub) 14(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 96(sub) 96(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.29     2.92     3.10    69.07    71.40    72.45 prim:     17.91, red:      17.91
UM TTTSOLUTION  1:  11 6(sub) 18(all), aP(31, 0)    2.29    2.92    3.10  69.07  71.40  72.45 pr:     17.91, r:      17.91
UM TTTSOLUTION  2:  12 4(sub) 14(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 96(sub) 96(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.29     2.92     3.10    69.07    71.40    72.45 prim:     17.91, red:      17.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 6(sub) 18(all), aP(31, 0)    2.29    2.92    3.10  69.07  71.40  72.45 pr:     17.91, r:      17.91
UM TTTSOLUTION  2:  14 4(sub) 14(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 96(sub) 96(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.29     2.92     3.10    69.07    71.40    72.45 prim:     17.91, red:      17.91
UM TTTSOLUTION  1:  15 6(sub) 18(all), aP(31, 0)    2.29    2.92    3.10  69.07  71.40  72.45 pr:     17.91, r:      17.91
UM TTTSOLUTION  2:  16 4(sub) 14(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 96(sub) 96(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.29     2.92     3.10    69.07    71.40    72.45 prim:     17.91, red:      17.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 6(sub) 18(all), aP(31, 0)    2.29    2.92    3.10  69.07  71.40  72.45 pr:     17.91, r:      17.91
UM TTTSOLUTION  2:  18 4(sub) 14(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 96(sub) 96(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.29     2.92     3.10    69.07    71.40    72.45 prim:     17.91, red:      17.91
UM TTTSOLUTION  1:  19 6(sub) 18(all), aP(31, 0)    2.29    2.92    3.10  69.07  71.40  72.45 pr:     17.91, r:      17.91
UM TTTSOLUTION  2:  20 4(sub) 14(all), aP(31, 0)    2.04    3.54    3.97  83.60  88.36  89.00 pr:     28.49, r:      28.49
Peak table: 96(sub) 96(all)
Best cell:     6 indexed, Niggli aP(31, 0):     2.29     2.92     3.10    69.07    71.40    72.45 prim:     17.91, red:      17.91
Make subset: 0.00001
Make T-vectors: 0.01081
Make unit cell: 0.03426
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 18 obs out of 96 (total:96,skipped:0) (18.75%)
   UB - matrix:
      -0.002255   -0.008417    0.001514   (  0.000429    0.000717    0.000015 )
      -0.001320   -0.001708    0.008746   (  0.000324    0.000541    0.000011 )
      -0.011549    0.003888    0.000873   (  0.000168    0.000281    0.000006 )
   M - matrix:
       0.000140   -0.000024   -0.000025   (  0.000005    0.000007    0.000011 )
      -0.000024    0.000088   -0.000026   (  0.000007    0.000008    0.000008 )
      -0.000025   -0.000026    0.000079   (  0.000011    0.000008    0.000013 )
    unit cell:
       2.30(9)  2.96(15)  3.1(3)       
      68(7)    71(7)     72(5)   
      V = 18(2) 
UB fit with 18 obs out of 96 (total:96,skipped:0) (18.75%)
   UB - matrix:
      -0.002167   -0.008374    0.001645   (  0.000151    0.000398    0.000714 )
      -0.001341   -0.001719    0.008715   (  0.000156    0.000414    0.000742 )
      -0.011575    0.003875    0.000834   (  0.000205    0.000541    0.000971 )
   M - matrix:
       0.000140   -0.000024   -0.000025   (  0.000005    0.000007    0.000011 )
      -0.000024    0.000088   -0.000026   (  0.000007    0.000008    0.000008 )
      -0.000025   -0.000026    0.000079   (  0.000011    0.000008    0.000013 )
    unit cell:
       2.30(9)  2.96(15)  3.1(3)       
      68(7)    71(7)     72(5)   
      V = 18(2) 
UB fit with 18 obs out of 96 (total:96,skipped:0) (18.75%)
   UB - matrix:
      -0.002167   -0.008374    0.001645   (  0.000151    0.000398    0.000714 )
      -0.001341   -0.001719    0.008715   (  0.000156    0.000414    0.000742 )
      -0.011575    0.003875    0.000834   (  0.000205    0.000541    0.000971 )
   M - matrix:
       0.000140   -0.000024   -0.000025   (  0.000005    0.000007    0.000011 )
      -0.000024    0.000088   -0.000026   (  0.000007    0.000008    0.000008 )
      -0.000025   -0.000026    0.000079   (  0.000011    0.000008    0.000013 )
    unit cell:
       2.30(9)  2.96(15)  3.1(3)       
      68(7)    71(7)     72(5)   
      V = 18(2) 
Primitive unit cell refinement
UB fit with 18 obs out of 96 (total:96,skipped:0) (18.75%)
   UB - matrix:
      -0.002167   -0.008374    0.001645   (  0.000151    0.000398    0.000714 )
      -0.001341   -0.001719    0.008715   (  0.000156    0.000414    0.000742 )
      -0.011575    0.003875    0.000834   (  0.000205    0.000541    0.000971 )
   M - matrix:
       0.000140   -0.000024   -0.000025   (  0.000005    0.000007    0.000011 )
      -0.000024    0.000088   -0.000026   (  0.000007    0.000008    0.000008 )
      -0.000025   -0.000026    0.000079   (  0.000011    0.000008    0.000013 )
    unit cell:
       2.30(9)  2.96(15)  3.1(3)       
      68(7)    71(7)     72(5)   
      V = 18(2) 
   UB - matrix:
      -0.002167   -0.008374    0.001645   (  0.000151    0.000398    0.000714 )
      -0.001341   -0.001719    0.008715   (  0.000156    0.000414    0.000742 )
      -0.011575    0.003875    0.000834   (  0.000205    0.000541    0.000971 )
   M - matrix:
       0.000140   -0.000024   -0.000025   (  0.000005    0.000007    0.000011 )
      -0.000024    0.000088   -0.000026   (  0.000007    0.000008    0.000008 )
      -0.000025   -0.000026    0.000079   (  0.000011    0.000008    0.000013 )
UB fit with 18 obs out of 96 (total:96,skipped:0) (18.75%)
    unit cell:
       2.30(9)  2.96(15)  3.1(3)       
      68(7)    71(7)     72(5)   
      V = 18(2) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:51 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:51 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 318 peaks in the peak location table
318 peak locations are merged to 98 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 98 unindexed peaks to the CrysAlis peak table (98 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:51 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
165 peak differences on 52 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745811!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.04815
Make unit cell: 0.03714
Primitive unit cell refinement
UB fit with 9 obs out of 165 (total:165,skipped:0) (5.45%)
   UB - matrix:
      -0.002167   -0.008374    0.001645   (  0.000151    0.000398    0.000714 )
      -0.001341   -0.001719    0.008715   (  0.000156    0.000414    0.000742 )
      -0.011575    0.003875    0.000834   (  0.000205    0.000541    0.000971 )
   M - matrix:
       0.000140   -0.000024   -0.000025   (  0.000005    0.000007    0.000011 )
      -0.000024    0.000088   -0.000026   (  0.000007    0.000008    0.000008 )
      -0.000025   -0.000026    0.000079   (  0.000011    0.000008    0.000013 )
    unit cell:
       2.30(9)  2.96(15)  3.1(3)       
      68(7)    71(7)     72(5)   
      V = 18(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 9 obs out of 165 (total:165,skipped:0) (5.45%)
    unit cell:
       2.30(9)  2.96(15)  3.1(3)       
      68(7)    71(7)     72(5)   
      V = 18(2) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745811!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.03145
Make unit cell: 0.03274
   UB - matrix:
      -0.002167   -0.008374    0.001645   (  0.000146    0.000387    0.000694 )
      -0.001341   -0.001719    0.008715   (  0.000152    0.000403    0.000722 )
      -0.011575    0.003875    0.000834   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000140   -0.000024   -0.000025   (  0.000005    0.000006    0.000011 )
      -0.000024    0.000088   -0.000026   (  0.000006    0.000008    0.000008 )
      -0.000025   -0.000026    0.000079   (  0.000011    0.000008    0.000013 )
UB fit with 19 obs out of 98 (total:98,skipped:0) (19.39%)
    unit cell:
       2.30(9)  2.96(15)  3.1(3)       
      68(7)    71(7)     72(4)   
      V = 18(2) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
      -0.002167   -0.008374    0.001645   (  0.000146    0.000387    0.000694 )
      -0.001341   -0.001719    0.008715   (  0.000152    0.000403    0.000722 )
      -0.011575    0.003875    0.000834   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000140   -0.000024   -0.000025   (  0.000005    0.000006    0.000011 )
      -0.000024    0.000088   -0.000026   (  0.000006    0.000008    0.000008 )
      -0.000025   -0.000026    0.000079   (  0.000011    0.000008    0.000013 )
UB fit with 19 obs out of 98 (total:98,skipped:0) (19.39%)
    unit cell:
       2.30(9)  2.96(15)  3.1(3)       
      68(7)    71(7)     72(4)   
      V = 18(2) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:51 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:51 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 322 peaks in the peak location table
322 peak locations are merged to 98 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 98 unindexed peaks to the CrysAlis peak table (98 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:51 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
165 peak differences on 52 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745811!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.05321
Make unit cell: 0.03828
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745811!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.03079
Make unit cell: 0.02438
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 14 obs out of 98 (total:98,skipped:0) (14.29%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:52 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:52 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 326 peaks in the peak location table
326 peak locations are merged to 98 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 98 unindexed peaks to the CrysAlis peak table (98 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:52 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
163 peak differences on 53 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745812!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.03924
Make unit cell: 0.03004
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745812!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 98(sub) 98(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.03114
Make unit cell: 0.03422
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 14 obs out of 98 (total:98,skipped:0) (14.29%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:52 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:52 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 331 peaks in the peak location table
331 peak locations are merged to 99 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 99 unindexed peaks to the CrysAlis peak table (99 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:52 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
163 peak differences on 54 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745812!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 163(sub) 163(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.04026
Make unit cell: 0.04781
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745813!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 99(sub) 99(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.03202
Make unit cell: 0.03389
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 14 obs out of 99 (total:99,skipped:0) (14.14%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:53 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:53 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 336 peaks in the peak location table
336 peak locations are merged to 101 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 101 unindexed peaks to the CrysAlis peak table (101 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:53 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
169 peak differences on 54 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745813!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.05771
Make unit cell: 0.06667
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745813!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.03509
Make unit cell: 0.02512
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 15 obs out of 101 (total:101,skipped:0) (14.85%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:53 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:53 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 340 peaks in the peak location table
340 peak locations are merged to 101 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 101 unindexed peaks to the CrysAlis peak table (101 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:53 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
169 peak differences on 54 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745813!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 169(sub) 169(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.04372
Make unit cell: 0.03117
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745813!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 101(sub) 101(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.03372
Make unit cell: 0.03423
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 15 obs out of 101 (total:101,skipped:0) (14.85%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:53 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:54 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 347 peaks in the peak location table
347 peak locations are merged to 102 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 102 unindexed peaks to the CrysAlis peak table (102 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:54 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
165 peak differences on 56 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745814!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.04215
Make unit cell: 0.03060
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745814!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 102(sub) 102(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.03468
Make unit cell: 0.02506
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 15 obs out of 102 (total:102,skipped:0) (14.71%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:54 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:54 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 350 peaks in the peak location table
350 peak locations are merged to 103 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 103 unindexed peaks to the CrysAlis peak table (103 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:54 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
165 peak differences on 57 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745814!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.05077
Make unit cell: 0.03249
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745814!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 103(sub) 103(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.04507
Make unit cell: 0.03642
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 15 obs out of 103 (total:103,skipped:0) (14.56%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:55 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:55 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 355 peaks in the peak location table
355 peak locations are merged to 105 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 105 unindexed peaks to the CrysAlis peak table (105 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:55 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
165 peak differences on 59 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745815!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 165(sub) 165(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.04062
Make unit cell: 0.03040
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745815!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 105(sub) 105(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.03578
Make unit cell: 0.02640
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 16 obs out of 105 (total:105,skipped:0) (15.24%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:55 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:55 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 363 peaks in the peak location table
363 peak locations are merged to 108 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 108 unindexed peaks to the CrysAlis peak table (108 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:55 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
171 peak differences on 60 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745815!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.07258
Make unit cell: 0.05716
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745816!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 108(sub) 108(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.03841
Make unit cell: 0.03244
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 16 obs out of 108 (total:108,skipped:0) (14.81%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:56 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:56 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 370 peaks in the peak location table
370 peak locations are merged to 110 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 110 unindexed peaks to the CrysAlis peak table (110 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:56 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
173 peak differences on 61 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745816!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.07861
Make unit cell: 0.05716
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745816!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.04156
Make unit cell: 0.02676
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 16 obs out of 110 (total:110,skipped:0) (14.55%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:56 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:56 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 376 peaks in the peak location table
376 peak locations are merged to 110 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 110 unindexed peaks to the CrysAlis peak table (110 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:56 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
171 peak differences on 62 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745816!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 171(sub) 171(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.06246
Make unit cell: 0.03786
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745816!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.03794
Make unit cell: 0.02616
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 16 obs out of 110 (total:110,skipped:0) (14.55%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:56 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:57 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 386 peaks in the peak location table
386 peak locations are merged to 114 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 114 unindexed peaks to the CrysAlis peak table (114 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:57 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
173 peak differences on 65 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745817!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 173(sub) 173(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.06716
Make unit cell: 0.03364
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745817!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 114(sub) 114(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.04049
Make unit cell: 0.03484
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 17 obs out of 114 (total:114,skipped:0) (14.91%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:57 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:57 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 390 peaks in the peak location table
390 peak locations are merged to 115 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 115 unindexed peaks to the CrysAlis peak table (115 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:57 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
177 peak differences on 65 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745817!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.06914
Make unit cell: 0.04822
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745817!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 115(sub) 115(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.04636
Make unit cell: 0.03852
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 17 obs out of 115 (total:115,skipped:0) (14.78%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:58 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:58 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 397 peaks in the peak location table
397 peak locations are merged to 117 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 117 unindexed peaks to the CrysAlis peak table (117 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:58 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
179 peak differences on 66 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745818!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.07635
Make unit cell: 0.03184
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745818!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 117(sub) 117(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.05263
Make unit cell: 0.05021
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 17 obs out of 117 (total:117,skipped:0) (14.53%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:58 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:58 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 404 peaks in the peak location table
404 peak locations are merged to 119 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 119 unindexed peaks to the CrysAlis peak table (119 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:58 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
177 peak differences on 68 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745818!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 177(sub) 177(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.06707
Make unit cell: 0.03782
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745818!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 119(sub) 119(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.04310
Make unit cell: 0.02738
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 17 obs out of 119 (total:119,skipped:0) (14.29%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:58 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:59 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 413 peaks in the peak location table
413 peak locations are merged to 124 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 124 unindexed peaks to the CrysAlis peak table (124 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:59 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
189 peak differences on 70 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745819!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.10800
Make unit cell: 0.05547
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745819!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 124(sub) 124(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.04950
Make unit cell: 0.02701
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 18 obs out of 124 (total:124,skipped:0) (14.52%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:36:59 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:36:59 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 421 peaks in the peak location table
421 peak locations are merged to 125 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 125 unindexed peaks to the CrysAlis peak table (125 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:36:59 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
185 peak differences on 71 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745819!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 185(sub) 185(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.10320
Make unit cell: 0.04940
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745819!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.04935
Make unit cell: 0.02680
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 18 obs out of 125 (total:125,skipped:0) (14.40%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:00 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:00 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 428 peaks in the peak location table
428 peak locations are merged to 125 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 125 unindexed peaks to the CrysAlis peak table (125 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:00 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
179 peak differences on 73 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745820!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 179(sub) 179(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08088
Make unit cell: 0.04033
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745820!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 125(sub) 125(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.04997
Make unit cell: 0.02709
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 18 obs out of 125 (total:125,skipped:0) (14.40%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:00 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:00 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 435 peaks in the peak location table
435 peak locations are merged to 126 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 126 unindexed peaks to the CrysAlis peak table (126 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:00 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
181 peak differences on 73 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745820!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08478
Make unit cell: 0.06334
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745821!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 126(sub) 126(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.04923
Make unit cell: 0.02679
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 19 obs out of 126 (total:126,skipped:0) (15.08%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:01 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:01 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 438 peaks in the peak location table
438 peak locations are merged to 127 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 127 unindexed peaks to the CrysAlis peak table (127 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:01 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
181 peak differences on 74 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745821!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.09735
Make unit cell: 0.05978
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745821!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 127(sub) 127(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.05062
Make unit cell: 0.03448
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 19 obs out of 127 (total:127,skipped:0) (14.96%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:01 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:01 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 445 peaks in the peak location table
445 peak locations are merged to 129 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 129 unindexed peaks to the CrysAlis peak table (129 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:01 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
183 peak differences on 75 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745821!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09053
Make unit cell: 0.04944
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745821!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.05094
Make unit cell: 0.02735
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 19 obs out of 129 (total:129,skipped:0) (14.73%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:02 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:02 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 449 peaks in the peak location table
449 peak locations are merged to 129 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 129 unindexed peaks to the CrysAlis peak table (129 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:02 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
183 peak differences on 75 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745822!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08503
Make unit cell: 0.03568
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745822!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 129(sub) 129(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.05267
Make unit cell: 0.02726
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 19 obs out of 129 (total:129,skipped:0) (14.73%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:02 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:02 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 457 peaks in the peak location table
457 peak locations are merged to 130 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 130 unindexed peaks to the CrysAlis peak table (130 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:03 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
181 peak differences on 77 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745823!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08598
Make unit cell: 0.03934
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745823!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06331
Make unit cell: 0.04906
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 20 obs out of 130 (total:130,skipped:0) (15.38%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:03 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:03 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 461 peaks in the peak location table
461 peak locations are merged to 130 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 130 unindexed peaks to the CrysAlis peak table (130 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:03 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
181 peak differences on 77 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745823!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08726
Make unit cell: 0.03254
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745823!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 130(sub) 130(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.05270
Make unit cell: 0.02757
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 20 obs out of 130 (total:130,skipped:0) (15.38%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:03 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:04 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 468 peaks in the peak location table
468 peak locations are merged to 132 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 132 unindexed peaks to the CrysAlis peak table (132 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:04 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
181 peak differences on 79 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745824!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 181(sub) 181(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08981
Make unit cell: 0.05232
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745824!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 132(sub) 132(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06140
Make unit cell: 0.03198
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 20 obs out of 132 (total:132,skipped:0) (15.15%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:04 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:04 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 475 peaks in the peak location table
475 peak locations are merged to 134 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 134 unindexed peaks to the CrysAlis peak table (134 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:04 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
183 peak differences on 80 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745824!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 183(sub) 183(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09195
Make unit cell: 0.05265
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745824!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 134(sub) 134(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.05802
Make unit cell: 0.05179
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 21 obs out of 134 (total:134,skipped:0) (15.67%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:05 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:05 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 486 peaks in the peak location table
486 peak locations are merged to 139 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 139 unindexed peaks to the CrysAlis peak table (139 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:05 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
201 peak differences on 82 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745825!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 201(sub) 201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09811
Make unit cell: 0.04140
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745825!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 139(sub) 139(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06103
Make unit cell: 0.02853
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 21 obs out of 139 (total:139,skipped:0) (15.11%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:05 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:05 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 492 peaks in the peak location table
492 peak locations are merged to 140 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 140 unindexed peaks to the CrysAlis peak table (140 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:05 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
193 peak differences on 83 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745825!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09936
Make unit cell: 0.03812
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745825!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00003
Make T-vectors: 0.06115
Make unit cell: 0.02956
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 21 obs out of 140 (total:140,skipped:0) (15.00%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:05 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:05 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 496 peaks in the peak location table
496 peak locations are merged to 140 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 140 unindexed peaks to the CrysAlis peak table (140 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:05 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
189 peak differences on 84 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745825!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.10556
Make unit cell: 0.06415
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745826!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06149
Make unit cell: 0.02883
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 21 obs out of 140 (total:140,skipped:0) (15.00%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:06 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:06 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 505 peaks in the peak location table
505 peak locations are merged to 142 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 142 unindexed peaks to the CrysAlis peak table (142 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:06 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
191 peak differences on 85 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745826!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.10294
Make unit cell: 0.05031
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745826!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 142(sub) 142(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06701
Make unit cell: 0.02965
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 21 obs out of 142 (total:142,skipped:0) (14.79%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:06 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:06 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 514 peaks in the peak location table
514 peak locations are merged to 144 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 144 unindexed peaks to the CrysAlis peak table (144 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:06 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
191 peak differences on 87 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745826!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.10293
Make unit cell: 0.05328
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745826!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06347
Make unit cell: 0.03095
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 22 obs out of 144 (total:144,skipped:0) (15.28%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:07 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:07 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 520 peaks in the peak location table
520 peak locations are merged to 144 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 144 unindexed peaks to the CrysAlis peak table (144 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:07 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
191 peak differences on 87 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745827!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09218
Make unit cell: 0.03224
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745827!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06628
Make unit cell: 0.02945
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 22 obs out of 144 (total:144,skipped:0) (15.28%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:07 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:07 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 523 peaks in the peak location table
523 peak locations are merged to 144 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 144 unindexed peaks to the CrysAlis peak table (144 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:07 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
189 peak differences on 88 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745827!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 189(sub) 189(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.08990
Make unit cell: 0.04183
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745827!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 144(sub) 144(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07433
Make unit cell: 0.03167
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 22 obs out of 144 (total:144,skipped:0) (15.28%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:07 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:07 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 529 peaks in the peak location table
529 peak locations are merged to 146 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 146 unindexed peaks to the CrysAlis peak table (146 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:08 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
191 peak differences on 89 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745828!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09172
Make unit cell: 0.03610
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745828!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 146(sub) 146(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.08479
Make unit cell: 0.04088
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 23 obs out of 146 (total:146,skipped:0) (15.75%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:08 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:08 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 535 peaks in the peak location table
535 peak locations are merged to 147 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 147 unindexed peaks to the CrysAlis peak table (147 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:08 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
191 peak differences on 90 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745828!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09433
Make unit cell: 0.04529
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745828!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06530
Make unit cell: 0.02956
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 24 obs out of 147 (total:147,skipped:0) (16.33%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:08 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:09 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 539 peaks in the peak location table
539 peak locations are merged to 147 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 147 unindexed peaks to the CrysAlis peak table (147 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:09 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
191 peak differences on 90 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745829!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.09651
Make unit cell: 0.06053
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745829!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07072
Make unit cell: 0.03142
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 24 obs out of 147 (total:147,skipped:0) (16.33%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:09 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:09 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 543 peaks in the peak location table
543 peak locations are merged to 147 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 147 unindexed peaks to the CrysAlis peak table (147 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:09 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
191 peak differences on 90 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745829!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 191(sub) 191(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.09464
Make unit cell: 0.04205
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745829!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 147(sub) 147(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06577
Make unit cell: 0.02954
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 24 obs out of 147 (total:147,skipped:0) (16.33%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:10 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:10 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 548 peaks in the peak location table
548 peak locations are merged to 149 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 149 unindexed peaks to the CrysAlis peak table (149 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:10 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
193 peak differences on 91 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745830!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09004
Make unit cell: 0.03923
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745830!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 149(sub) 149(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07619
Make unit cell: 0.03022
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 25 obs out of 149 (total:149,skipped:0) (16.78%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:10 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:10 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 551 peaks in the peak location table
551 peak locations are merged to 150 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 150 unindexed peaks to the CrysAlis peak table (150 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:10 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
193 peak differences on 92 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745830!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 193(sub) 193(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09470
Make unit cell: 0.04948
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745830!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07876
Make unit cell: 0.04212
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 25 obs out of 150 (total:150,skipped:0) (16.67%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:10 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:11 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 566 peaks in the peak location table
566 peak locations are merged to 155 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 155 unindexed peaks to the CrysAlis peak table (155 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:11 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
199 peak differences on 95 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745831!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 199(sub) 199(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.09867
Make unit cell: 0.03370
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745831!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07563
Make unit cell: 0.03013
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 25 obs out of 155 (total:155,skipped:0) (16.13%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:11 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 571 peaks in the peak location table
571 peak locations are merged to 155 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 155 unindexed peaks to the CrysAlis peak table (155 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:11 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
195 peak differences on 96 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745831!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.09905
Make unit cell: 0.04644
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745831!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07856
Make unit cell: 0.03987
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 25 obs out of 155 (total:155,skipped:0) (16.13%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 13:37:11 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:11 2024)
*******************************************************************************************************

AUTO INFO: Dirax started...
195 peak differences on 96 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745831!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 195(sub) 195(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.09253
Make unit cell: 0.04354
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726745832!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 155(sub) 155(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.07577
Make unit cell: 0.02891
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
UB fit with 25 obs out of 155 (total:155,skipped:0) (16.13%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 13:37:12 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:37:12 2024)
*******************************************************************************************************

Bravais lattice type: P
571 peak locations are merged to 155 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 155 unindexed peaks to the CrysAlis peak table (155 with profile info)

-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  ?

	16.129 %(25/155)

  cell not found
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 13:37:12 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 13:37:12 2024)
ID: 16048; threads 60; handles 1561; mem 606168.00 (5954088.00)kB; time: 3d 1h 41m 17s

MEMORY INFO: Memory PF:12372.0, Ph:7010.0, V:5814.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:592.0,peak PF: 966.5, WS: 209.9, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:1.1 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12373.0, Ph:7008.0, V:5816.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:591.5,peak PF: 966.5, WS: 209.4, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:1.1 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 13:37:12 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto
Data reduction with automatic settings
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
      1.00400 (    0.00588 )     1.00400 (    0.01618 )     1.00400 (    0.03776 )
     90.00000 (    2.04570 )    90.00000 (    1.65452 )    90.00000 (    0.95354 )
  V =         1.01
No reduced unit cell present!
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 1.00400 1.00400 1.00400 90.00000 90.00000 90.00000
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion2.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profiles.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini)
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DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 1 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 13:37:13 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=118, end=167,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_118.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_118.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_118.rpb
PROFFITPEAK info: 411 peaks in the peak location table
UB fit with 24 obs out of 138 (total:138,skipped:0) (17.39%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 138
#indexed refl 25, indexation with best UB: 18.1159%

Lattice: 1.0040 1.0040 1.0040 90.000 90.000 90.000 1.012
Rotation: -0.000 1.250 -0.000

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 25 obs out of 138 (total:138,skipped:0) (18.12%)
   UB - matrix:
       0.024994    0.000000   -0.000545   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000545    0.000000    0.024994   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(10) 
      V = 1.01(4) 
OTKP changes: 24 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 13 pars)...
OTKP changes: 24 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
UB fit with 25 obs out of 138 (total:138,skipped:0) (18.12%)
   UB - matrix:
       0.024994    0.000000   -0.000545   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000545    0.000000    0.024994   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(10) 
      V = 1.01(4) 
OTKP changes: 24 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 13 pars)...
OTKP changes: 24 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
138 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakhunt_1"
Run 1 Omega scan: (-60.000 - -18.250,167 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 1 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=118, end=167,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_118.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_118.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_118.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! Zero peaks collected in run 1 due to bad initial model or too weak data
? Can't open file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc (dwcountprofileswithincidenceangleproffitpeak)
? D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_predictaccuracyvstheta_1.ppc2 cannot be opened, error in (iloadcriterion2proffitpeak) in proffitpeak.cpp
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 13:37:15 2024
DC PROFFIT INFO: Proffit peak failed!

Process information (Thu Sep 19 13:37:22 2024)
ID: 16048; threads 60; handles 1561; mem 603840.00 (5954088.00)kB; time: 3d 1h 41m 27s

MEMORY INFO: Memory PF:12284.0, Ph:6941.0, V:5814.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:589.7,peak PF: 966.5, WS: 207.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 13:37:22 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.run
AUTO INFO: Clearing peak tables (hunting=10 peaks,xyz=10 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7301\exp_7301.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:22 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: peak location table full (9,max:10)
AUTO INFO: 9 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 13:37:22 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 0 skipped due to low intensity
PEAK EXTRACT INFO: 0 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.06deg e2=0.05deg
PEAK EXTRACT INFO: 6 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1.tabbin file
Intensity statistics of observable peaks
Resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       1   1.858   1.858    12.2      128.0    41.1
All:
       6  76.555   1.858   159.4    23512.0   473.9
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       6  76.555   1.858   159.4    23512.0   473.9
All:
       6  76.555   1.858   159.4    23512.0   473.9
Realloc peak table for 106 peaks
Realloc peak location table for 106 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:37:22 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:22 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
6 peak locations are merged to 6 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 6 unindexed peaks to the CrysAlis peak table (6 with profile info)

AUTO INFO: Finished at Thu Sep 19 13:37:22 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 13:37:23 2024)
ID: 16048; threads 60; handles 1561; mem 603840.00 (5954088.00)kB; time: 3d 1h 41m 27s

MEMORY INFO: Memory PF:12289.0, Ph:6937.0, V:5814.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:592.0,peak PF: 966.5, WS: 210.2, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12291.0, Ph:6942.0, V:5816.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:593.8,peak PF: 966.5, WS: 212.0, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 13:37:23 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto
Data reduction with automatic settings
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
      1.00400 (    0.00588 )     1.00400 (    0.01618 )     1.00400 (    0.03776 )
     90.00000 (    2.04570 )    90.00000 (    1.65452 )    90.00000 (    0.95354 )
  V =         1.01
Selected cell (from UM rr/UM ttt/UM f):
 3     1.0040     1.0040     1.0040    90.0000    90.0000    90.0000         cP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 1.00400 1.00400 1.00400 90.00000 90.00000 90.00000
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 1 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 13:37:23 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=207, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (105,max:106)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=207, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=207, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=207, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=207, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=207, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=158, end=207,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_158.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_158.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_158.rpb
PROFFITPEAK info: 499 peaks in the peak location table
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 29 obs out of 167 (total:167,skipped:0) (17.37%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 167
#indexed refl 32, indexation with best UB: 19.1617%

Lattice: 1.0040 1.0040 1.0040 90.000 90.000 90.000 1.012
Rotation: -1.250 0.000 -2.000

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 32 obs out of 167 (total:167,skipped:0) (19.16%)
   UB - matrix:
       0.024985   -0.000872    0.000019   (  0.000146    0.000387    0.000694 )
       0.000872    0.024979   -0.000545   (  0.000152    0.000403    0.000722 )
       0.000000    0.000545    0.024994   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
OTKP changes: 31 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 13 pars)...
OTKP changes: 31 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 12 pars)...
OTKP changes: 31 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 11 pars)...
OTKP changes: 31 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 31 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 31 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
UB fit with 32 obs out of 167 (total:167,skipped:0) (19.16%)
   UB - matrix:
       0.024985   -0.000872    0.000019   (  0.000146    0.000387    0.000694 )
       0.000872    0.024979   -0.000545   (  0.000152    0.000403    0.000722 )
       0.000000    0.000545    0.024994   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
OTKP changes: 31 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 13 pars)...
OTKP changes: 31 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 12 pars)...
OTKP changes: 31 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 11 pars)...
OTKP changes: 31 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 31 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 31 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
167 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakhunt_1"
Run 1 Omega scan: (-60.000 - -8.250,207 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 1 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=207, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=207, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=207, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=207, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=207, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=158, end=207,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_158.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_158.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_158.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! Zero peaks collected in run 1 due to bad initial model or too weak data
? Can't open file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc (dwcountprofileswithincidenceangleproffitpeak)
? D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_predictaccuracyvstheta_1.ppc2 cannot be opened, error in (iloadcriterion2proffitpeak) in proffitpeak.cpp
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 13:37:25 2024
DC PROFFIT INFO: Proffit peak failed!
DC FULLAUTOANALYSECONCURRENT

Process information (Thu Sep 19 13:37:33 2024)
ID: 16048; threads 61; handles 1563; mem 602668.00 (5962280.00)kB; time: 3d 1h 41m 38s

MEMORY INFO: Memory PF:12298.0, Ph:6953.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:588.5,peak PF: 966.5, WS: 207.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 

Process information (Thu Sep 19 13:37:34 2024)
ID: 16048; threads 61; handles 1563; mem 635236.00 (5962280.00)kB; time: 3d 1h 41m 38s

MEMORY INFO: Memory PF:12316.0, Ph:6966.0, V:5821.0;  
MEMORY INFO: Process info - Handles: 1563, Memory: PF:607.9,peak PF: 966.5, WS: 226.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 23.2 (#12)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 13:37:34 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.run
AUTO INFO: Clearing peak tables (hunting=10 peaks,xyz=10 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7301\exp_7301.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:34 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: peak location table full (9,max:10)
AUTO INFO: 9 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 13:37:34 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 0 skipped due to low intensity
PEAK EXTRACT INFO: 0 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.06deg e2=0.05deg
PEAK EXTRACT INFO: 6 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1.tabbin file
Intensity statistics of observable peaks
Resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       1   1.858   1.858    12.2      128.0    41.1
All:
       6  76.555   1.858   159.4    23512.0   473.9
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       6  76.555   1.858   159.4    23512.0   473.9
All:
       6  76.555   1.858   159.4    23512.0   473.9
Realloc peak table for 106 peaks
Realloc peak location table for 106 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:37:34 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:34 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 13:37:34 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:34 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 13:37:34 2024)
*******************************************************************************************************

6 peak locations are merged to 6 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 6 unindexed peaks to the CrysAlis peak table (6 with profile info)

AUTO INFO: Finished at Thu Sep 19 13:37:34 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 13:37:35 2024)
ID: 16048; threads 61; handles 1564; mem 626604.00 (5963312.00)kB; time: 3d 1h 41m 39s

MEMORY INFO: Memory PF:12321.0, Ph:6984.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1563, Memory: PF:608.6,peak PF: 966.5, WS: 227.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12323.0, Ph:6985.0, V:5824.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:610.4,peak PF: 966.5, WS: 228.9, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 13:37:35 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto
Data reduction with automatic settings
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
      1.00400 (    0.00588 )     1.00400 (    0.01618 )     1.00400 (    0.03776 )
     90.00000 (    2.04570 )    90.00000 (    1.65452 )    90.00000 (    0.95354 )
  V =         1.01
Selected cell (from UM rr/UM ttt/UM f):
31     1.0040     1.0040     1.0040    90.0000    90.0000    90.0000         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 1.00400 1.00400 1.00400 90.00000 90.00000 90.00000
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_crystal.ini)
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DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleint.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bfactor.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_hklplot.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4p)
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DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 1 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 13:37:35 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (105,max:106)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=208, end=257,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_208.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_208.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_208.rpb
PROFFITPEAK info: 593 peaks in the peak location table
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 37 obs out of 214 (total:214,skipped:0) (17.29%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 214
#indexed refl 40, indexation with best UB: 18.6916%

Lattice: 1.0040 1.0040 1.0040 90.000 90.000 90.000 1.012
Rotation: -1.250 0.000 -2.000

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 40 obs out of 214 (total:214,skipped:0) (18.69%)
   UB - matrix:
       0.024985   -0.000872    0.000019   (  0.000146    0.000387    0.000694 )
       0.000872    0.024979   -0.000545   (  0.000152    0.000403    0.000722 )
       0.000000    0.000545    0.024994   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 13 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 12 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 11 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
UB fit with 40 obs out of 214 (total:214,skipped:0) (18.69%)
   UB - matrix:
       0.024985   -0.000872    0.000019   (  0.000146    0.000387    0.000694 )
       0.000872    0.024979   -0.000545   (  0.000152    0.000403    0.000722 )
       0.000000    0.000545    0.024994   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 13 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 12 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 11 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 39 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
214 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakhunt_1"
Run 1 Omega scan: (-60.000 - 4.250,257 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 3 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=208, end=257,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_208.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_208.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_208.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! Zero peaks collected in run 1 due to bad initial model or too weak data
? Can't open file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc (dwcountprofileswithincidenceangleproffitpeak)
? D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_predictaccuracyvstheta_1.ppc2 cannot be opened, error in (iloadcriterion2proffitpeak) in proffitpeak.cpp
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 13:37:37 2024
DC PROFFIT INFO: Proffit peak failed!

Process information (Thu Sep 19 13:37:47 2024)
ID: 16048; threads 61; handles 1563; mem 624404.00 (5962280.00)kB; time: 3d 1h 41m 51s

MEMORY INFO: Memory PF:12335.0, Ph:6982.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:609.8,peak PF: 966.5, WS: 227.7, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 13:37:47 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.run
AUTO INFO: Clearing peak tables (hunting=10 peaks,xyz=10 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7301\exp_7301.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:47 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: peak location table full (9,max:10)
AUTO INFO: 9 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 13:37:47 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 0 skipped due to low intensity
PEAK EXTRACT INFO: 0 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.06deg e2=0.05deg
PEAK EXTRACT INFO: 6 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1.tabbin file
Intensity statistics of observable peaks
Resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       1   1.858   1.858    12.2      128.0    41.1
All:
       6  76.555   1.858   159.4    23512.0   473.9
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       6  76.555   1.858   159.4    23512.0   473.9
All:
       6  76.555   1.858   159.4    23512.0   473.9
Realloc peak table for 106 peaks
Realloc peak location table for 106 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:37:47 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
6 peak locations are merged to 6 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 6 unindexed peaks to the CrysAlis peak table (6 with profile info)

AUTO INFO: Finished at Thu Sep 19 13:37:47 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 13:37:47 2024)
ID: 16048; threads 61; handles 1563; mem 624404.00 (5962280.00)kB; time: 3d 1h 41m 51s

MEMORY INFO: Memory PF:12334.0, Ph:6989.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:609.8,peak PF: 966.5, WS: 227.7, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12336.0, Ph:6989.0, V:5824.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:611.6,peak PF: 966.5, WS: 229.5, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 13:37:47 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto
Data reduction with automatic settings
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
      1.00400 (    0.00588 )     1.00400 (    0.01618 )     1.00400 (    0.03776 )
     90.00000 (    2.04570 )    90.00000 (    1.65452 )    90.00000 (    0.95354 )
  V =         1.01
Selected cell (from UM rr/UM ttt/UM f):
31     1.0040     1.0040     1.0040    90.0000    90.0000    90.0000         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 1.00400 1.00400 1.00400 90.00000 90.00000 90.00000
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 1 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 13:37:47 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (105,max:106)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=256, end=305,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_256.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_256.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_256.rpb
PROFFITPEAK info: 698 peaks in the peak location table
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 46 obs out of 268 (total:268,skipped:0) (17.16%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 268
#indexed refl 49, indexation with best UB: 18.2836%

Lattice: 1.0040 1.0040 1.0040 90.000 90.000 90.000 1.012
Rotation: -1.250 0.000 -2.000

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 49 obs out of 268 (total:268,skipped:0) (18.28%)
   UB - matrix:
       0.024985   -0.000872    0.000019   (  0.000146    0.000387    0.000694 )
       0.000872    0.024979   -0.000545   (  0.000152    0.000403    0.000722 )
       0.000000    0.000545    0.024994   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 13 pars)...
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 12 pars)...
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 11 pars)...
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
UB fit with 49 obs out of 268 (total:268,skipped:0) (18.28%)
   UB - matrix:
       0.024985   -0.000872    0.000019   (  0.000146    0.000387    0.000694 )
       0.000872    0.024979   -0.000545   (  0.000152    0.000403    0.000722 )
       0.000000    0.000545    0.024994   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 13 pars)...
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 12 pars)...
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 11 pars)...
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 47 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
268 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakhunt_1"
Run 1 Omega scan: (-60.000 - 16.250,305 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 3 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=305, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=256, end=305,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_256.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_256.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_256.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! Zero peaks collected in run 1 due to bad initial model or too weak data
? Can't open file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc (dwcountprofileswithincidenceangleproffitpeak)
? D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_predictaccuracyvstheta_1.ppc2 cannot be opened, error in (iloadcriterion2proffitpeak) in proffitpeak.cpp
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 13:37:50 2024
DC PROFFIT INFO: Proffit peak failed!

Process information (Thu Sep 19 13:37:59 2024)
ID: 16048; threads 61; handles 1563; mem 622972.00 (5962280.00)kB; time: 3d 1h 42m 4s

MEMORY INFO: Memory PF:12308.0, Ph:6962.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:608.4,peak PF: 966.5, WS: 227.0, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 13:37:59 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.run
AUTO INFO: Clearing peak tables (hunting=10 peaks,xyz=10 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7301\exp_7301.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:37:59 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: peak location table full (9,max:10)
AUTO INFO: 9 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 13:37:59 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 0 skipped due to low intensity
PEAK EXTRACT INFO: 0 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.06deg e2=0.05deg
PEAK EXTRACT INFO: 6 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1.tabbin file
Intensity statistics of observable peaks
Resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       1   1.858   1.858    12.2      128.0    41.1
All:
       6  76.555   1.858   159.4    23512.0   473.9
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       6  76.555   1.858   159.4    23512.0   473.9
All:
       6  76.555   1.858   159.4    23512.0   473.9
Realloc peak table for 106 peaks
Realloc peak location table for 106 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:37:59 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:37:59 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
6 peak locations are merged to 6 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 6 unindexed peaks to the CrysAlis peak table (6 with profile info)

AUTO INFO: Finished at Thu Sep 19 13:37:59 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 13:38:00 2024)
ID: 16048; threads 61; handles 1563; mem 625312.00 (5962280.00)kB; time: 3d 1h 42m 4s

MEMORY INFO: Memory PF:12313.0, Ph:6968.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:608.4,peak PF: 966.5, WS: 227.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12315.0, Ph:6968.0, V:5824.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:610.2,peak PF: 966.5, WS: 228.9, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 13:38:00 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto
Data reduction with automatic settings
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
      1.00400 (    0.00588 )     1.00400 (    0.01618 )     1.00400 (    0.03776 )
     90.00000 (    2.04570 )    90.00000 (    1.65452 )    90.00000 (    0.95354 )
  V =         1.01
Selected cell (from UM rr/UM ttt/UM f):
31     1.0040     1.0040     1.0040    90.0000    90.0000    90.0000         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 1.00400 1.00400 1.00400 90.00000 90.00000 90.00000
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_latticeperrun.dat)
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DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif)
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Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 1 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 13:38:00 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (105,max:106)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=351, end=400,
  - Adjusted required frames (end): #=50, start=308, end=357,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_308.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_308.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_308.rpb
PROFFITPEAK info: 914 peaks in the peak location table
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 58 obs out of 360 (total:360,skipped:0) (16.11%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 360
#indexed refl 61, indexation with best UB: 16.9444%

Lattice: 1.0040 1.0040 1.0040 90.000 90.000 90.000 1.012
Rotation: -1.250 0.000 -2.000

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 61 obs out of 360 (total:360,skipped:0) (16.94%)
   UB - matrix:
       0.024985   -0.000872    0.000019   (  0.000146    0.000387    0.000694 )
       0.000872    0.024979   -0.000545   (  0.000152    0.000403    0.000722 )
       0.000000    0.000545    0.024994   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
OTKP changes: 58 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 13 pars)...
OTKP changes: 58 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 12 pars)...
OTKP changes: 58 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 11 pars)...
OTKP changes: 58 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 58 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 58 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
UB fit with 61 obs out of 360 (total:360,skipped:0) (16.94%)
   UB - matrix:
       0.024985   -0.000872    0.000019   (  0.000146    0.000387    0.000694 )
       0.000872    0.024979   -0.000545   (  0.000152    0.000403    0.000722 )
       0.000000    0.000545    0.024994   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
OTKP changes: 58 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 13 pars)...
OTKP changes: 58 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 12 pars)...
OTKP changes: 58 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 11 pars)...
OTKP changes: 58 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 58 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 10 pars)...
OTKP changes: 58 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
360 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakhunt_1"
Run 1 Omega scan: (-60.000 - 29.250,357 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 4 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=357, width=0.250
  - Required frames: #=50, start=351, end=400,
  - Adjusted required frames (end): #=50, start=308, end=357,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_308.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_308.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_308.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! Zero peaks collected in run 1 due to bad initial model or too weak data
? Can't open file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc (dwcountprofileswithincidenceangleproffitpeak)
? D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_predictaccuracyvstheta_1.ppc2 cannot be opened, error in (iloadcriterion2proffitpeak) in proffitpeak.cpp
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 13:38:03 2024
DC PROFFIT INFO: Proffit peak failed!

Process information (Thu Sep 19 13:38:11 2024)
ID: 16048; threads 61; handles 1563; mem 600224.00 (5962280.00)kB; time: 3d 1h 42m 16s

MEMORY INFO: Memory PF:12298.0, Ph:6948.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:586.2,peak PF: 966.5, WS: 204.5, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 13:38:11 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.run
AUTO INFO: Clearing peak tables (hunting=10 peaks,xyz=10 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7301\exp_7301.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:38:11 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: peak location table full (9,max:10)
AUTO INFO: 9 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 13:38:11 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 0 skipped due to low intensity
PEAK EXTRACT INFO: 0 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.06deg e2=0.05deg
PEAK EXTRACT INFO: 6 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1.tabbin file
Intensity statistics of observable peaks
Resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       1   1.858   1.858    12.2      128.0    41.1
All:
       6  76.555   1.858   159.4    23512.0   473.9
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       6  76.555   1.858   159.4    23512.0   473.9
All:
       6  76.555   1.858   159.4    23512.0   473.9
Realloc peak table for 106 peaks
Realloc peak location table for 106 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:38:11 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:38:11 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
6 peak locations are merged to 6 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 6 unindexed peaks to the CrysAlis peak table (6 with profile info)

AUTO INFO: Finished at Thu Sep 19 13:38:11 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 13:38:12 2024)
ID: 16048; threads 61; handles 1563; mem 600288.00 (5962280.00)kB; time: 3d 1h 42m 16s

MEMORY INFO: Memory PF:12300.0, Ph:6947.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:586.2,peak PF: 966.5, WS: 204.7, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12302.0, Ph:6956.0, V:5824.0;  
MEMORY INFO: Process info - Handles: 1564, Memory: PF:588.3,peak PF: 966.5, WS: 206.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 13:38:12 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto
Data reduction with automatic settings
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
      1.00400 (    0.00588 )     1.00400 (    0.01618 )     1.00400 (    0.03776 )
     90.00000 (    2.04570 )    90.00000 (    1.65452 )    90.00000 (    0.95354 )
  V =         1.01
Selected cell (from UM rr/UM ttt/UM f):
31     1.0040     1.0040     1.0040    90.0000    90.0000    90.0000         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 1.00400 1.00400 1.00400 90.00000 90.00000 90.00000
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 1 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 13:38:12 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (105,max:106)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=355, end=404,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_355.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_355.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_355.rpb
PROFFITPEAK info: 1140 peaks in the peak location table
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 70 obs out of 447 (total:447,skipped:0) (15.66%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 447
#indexed refl 73, indexation with best UB: 16.3311%

Lattice: 1.0040 1.0040 1.0040 90.000 90.000 90.000 1.012
Rotation: -1.250 0.000 -2.000

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 73 obs out of 447 (total:447,skipped:0) (16.33%)
   UB - matrix:
       0.024985   -0.000872    0.000019   (  0.000146    0.000387    0.000694 )
       0.000872    0.024979   -0.000545   (  0.000152    0.000403    0.000722 )
       0.000000    0.000545    0.024994   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
OTKP changes: 68 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 13 pars)...
OTKP changes: 68 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 12 pars)...
OTKP changes: 68 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 11 pars)...
OTKP changes: 68 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 10 pars)...
OTKP changes: 68 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 10 pars)...
OTKP changes: 68 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 9 pars)...
UB fit with 73 obs out of 447 (total:447,skipped:0) (16.33%)
   UB - matrix:
       0.024985   -0.000872    0.000019   (  0.000146    0.000387    0.000694 )
       0.000872    0.024979   -0.000545   (  0.000152    0.000403    0.000722 )
       0.000000    0.000545    0.024994   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
OTKP changes: 68 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 13 pars)...
OTKP changes: 68 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 12 pars)...
OTKP changes: 68 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 11 pars)...
OTKP changes: 68 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 10 pars)...
OTKP changes: 68 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 10 pars)...
OTKP changes: 68 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 9 pars)...
447 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakhunt_1"
Run 1 Omega scan: (-60.000 - 41.000,404 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 4 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 73 obs out of 447 (total:447,skipped:0) (16.33%)
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 73 obs out of 447 (total:447,skipped:0) (16.33%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=404, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=355, end=404,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_355.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_355.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_355.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! Zero peaks collected in run 1 due to bad initial model or too weak data
? Can't open file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc (dwcountprofileswithincidenceangleproffitpeak)
? D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_predictaccuracyvstheta_1.ppc2 cannot be opened, error in (iloadcriterion2proffitpeak) in proffitpeak.cpp
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 13:38:18 2024
DC PROFFIT INFO: Proffit peak failed!

Process information (Thu Sep 19 13:38:24 2024)
ID: 16048; threads 60; handles 1561; mem 603904.00 (5954088.00)kB; time: 3d 1h 42m 28s

MEMORY INFO: Memory PF:12310.0, Ph:6960.0, V:5814.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:589.8,peak PF: 966.5, WS: 208.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 13:38:24 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.run
AUTO INFO: Clearing peak tables (hunting=10 peaks,xyz=10 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7301\exp_7301.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:38:24 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: peak location table full (9,max:10)
AUTO INFO: 9 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 13:38:24 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 0 skipped due to low intensity
PEAK EXTRACT INFO: 0 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.06deg e2=0.05deg
PEAK EXTRACT INFO: 6 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1.tabbin file
Intensity statistics of observable peaks
Resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       1   1.858   1.858    12.2      128.0    41.1
All:
       6  76.555   1.858   159.4    23512.0   473.9
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       6  76.555   1.858   159.4    23512.0   473.9
All:
       6  76.555   1.858   159.4    23512.0   473.9
Realloc peak table for 106 peaks
Realloc peak location table for 106 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:38:24 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:38:24 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
6 peak locations are merged to 6 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 6 unindexed peaks to the CrysAlis peak table (6 with profile info)

AUTO INFO: Finished at Thu Sep 19 13:38:24 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 13:38:25 2024)
ID: 16048; threads 60; handles 1561; mem 603904.00 (5954088.00)kB; time: 3d 1h 42m 29s

MEMORY INFO: Memory PF:12309.0, Ph:6966.0, V:5814.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:589.8,peak PF: 966.5, WS: 208.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12311.0, Ph:6966.0, V:5816.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:591.5,peak PF: 966.5, WS: 209.9, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 13:38:25 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto
Data reduction with automatic settings
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
      1.00400 (    0.00588 )     1.00400 (    0.01618 )     1.00400 (    0.03776 )
     90.00000 (    2.04570 )    90.00000 (    1.65452 )    90.00000 (    0.95354 )
  V =         1.01
Selected cell (from UM rr/UM ttt/UM f):
31     1.0040     1.0040     1.0040    90.0000    90.0000    90.0000         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 1.00400 1.00400 1.00400 90.00000 90.00000 90.00000
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 1 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 13:38:25 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (105,max:106)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_401.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_401.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=407, end=456,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_407.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_407.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_407.rpb
PROFFITPEAK info: 1367 peaks in the peak location table
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 82 obs out of 548 (total:548,skipped:0) (14.96%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 548
#indexed refl 85, indexation with best UB: 15.5109%

Lattice: 1.0040 1.0040 1.0040 90.000 90.000 90.000 1.012
Rotation: -0.750 0.250 1.000

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 85 obs out of 548 (total:548,skipped:0) (15.51%)
   UB - matrix:
       0.024996    0.000435   -0.000115   (  0.000146    0.000387    0.000694 )
      -0.000436    0.024994   -0.000325   (  0.000152    0.000403    0.000722 )
       0.000109    0.000327    0.024998   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
OTKP changes: 76 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 13 pars)...
OTKP changes: 76 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 12 pars)...
OTKP changes: 76 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 11 pars)...
OTKP changes: 76 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 10 pars)...
OTKP changes: 76 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 10 pars)...
OTKP changes: 76 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 9 pars)...
UB fit with 85 obs out of 548 (total:548,skipped:0) (15.51%)
   UB - matrix:
       0.024996    0.000435   -0.000115   (  0.000146    0.000387    0.000694 )
      -0.000436    0.024994   -0.000325   (  0.000152    0.000403    0.000722 )
       0.000109    0.000327    0.024998   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
OTKP changes: 76 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 13 pars)...
OTKP changes: 76 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 12 pars)...
OTKP changes: 76 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 11 pars)...
OTKP changes: 76 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 10 pars)...
OTKP changes: 76 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 10 pars)...
OTKP changes: 76 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 9 pars)...
548 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakhunt_1"
Run 1 Omega scan: (-60.000 - 54.000,456 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 3 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_401.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=456, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=407, end=456,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_407.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_407.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_407.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! Zero peaks collected in run 1 due to bad initial model or too weak data
? Can't open file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc (dwcountprofileswithincidenceangleproffitpeak)
? D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_predictaccuracyvstheta_1.ppc2 cannot be opened, error in (iloadcriterion2proffitpeak) in proffitpeak.cpp
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 13:38:28 2024
DC PROFFIT INFO: Proffit peak failed!

Process information (Thu Sep 19 13:38:34 2024)
ID: 16048; threads 60; handles 1560; mem 602348.00 (5960232.00)kB; time: 3d 1h 42m 39s

MEMORY INFO: Memory PF:12290.0, Ph:6944.0, V:5820.0;  
MEMORY INFO: Process info - Handles: 1559, Memory: PF:588.2,peak PF: 966.5, WS: 207.3, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 13:38:34 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.run
AUTO INFO: Clearing peak tables (hunting=10 peaks,xyz=10 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7301\exp_7301.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:38:34 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: peak location table full (9,max:10)
AUTO INFO: 9 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 13:38:34 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 0 skipped due to low intensity
PEAK EXTRACT INFO: 0 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.06deg e2=0.05deg
PEAK EXTRACT INFO: 6 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1.tabbin file
Intensity statistics of observable peaks
Resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       1   1.858   1.858    12.2      128.0    41.1
All:
       6  76.555   1.858   159.4    23512.0   473.9
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5  76.555   3.221   188.9    28188.8   560.4
       6  76.555   1.858   159.4    23512.0   473.9
All:
       6  76.555   1.858   159.4    23512.0   473.9
Realloc peak table for 106 peaks
Realloc peak location table for 106 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 6 peaks in the peak location table
DELETE INFO: Deleting tmp tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.tabbin)
DELETE INFO: Deleting tmp plst files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.plst)
DELETE INFO: Deleting tmp pmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract*.pmap)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301*.bbm)
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:38:35 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:38:35 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
6 peak locations are merged to 6 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 6 unindexed peaks to the CrysAlis peak table (6 with profile info)

AUTO INFO: Finished at Thu Sep 19 13:38:35 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 13:38:35 2024)
ID: 16048; threads 60; handles 1560; mem 603904.00 (5960232.00)kB; time: 3d 1h 42m 39s

MEMORY INFO: Memory PF:12293.0, Ph:6944.0, V:5820.0;  
MEMORY INFO: Process info - Handles: 1559, Memory: PF:589.8,peak PF: 966.5, WS: 208.3, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12295.0, Ph:6945.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1559, Memory: PF:591.5,peak PF: 966.5, WS: 210.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.4 (#33)
MEMORY INFO: Tracker: RED 30.2 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 13:38:35 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto
Data reduction with automatic settings
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
      1.00400 (    0.00588 )     1.00400 (    0.01618 )     1.00400 (    0.03776 )
     90.00000 (    2.04570 )    90.00000 (    1.65452 )    90.00000 (    0.95354 )
  V =         1.01
Selected cell (from UM rr/UM ttt/UM f):
31     1.0040     1.0040     1.0040    90.0000    90.0000    90.0000         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 1.00400 1.00400 1.00400 90.00000 90.00000 90.00000
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 1 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 13:38:35 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=492, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
Realloc peak hunting table for 10000 peaks
? PROFFITPEAK interrupt: Peak location table full (105,max:106)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=492, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=492, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=492, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=492, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=492, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=492, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=492, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=492, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=492, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=492, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=443, end=492,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_443.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_443.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_443.rpb
PRO INFO: User interrupt from keyboard - by thread (Thu Sep 19 13:38:37 2024)
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 82 obs out of 540 (total:540,skipped:0) (15.19%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000146    0.000387    0.000694 )
       0.000000    0.025000    0.000000   (  0.000152    0.000403    0.000722 )
       0.000000    0.000000    0.025000   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000007    0.000010    0.000018 )
       0.000000    0.000625    0.000000   (  0.000010    0.000020    0.000022 )
       0.000000    0.000000    0.000625   (  0.000018    0.000022    0.000047 )
    unit cell:
       1.004(6)  1.004(16)  1.00(4)       
      90(2)     90(2)      90.0(9)  
      V = 1.01(4) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
? UMIRUN ERROR: user interrupt in iSearchFollowUBsRunUMIRUN
? Can't open file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc (dwcountprofileswithincidenceangleproffitpeak)
? D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_predictaccuracyvstheta_1.ppc2 cannot be opened, error in (iloadcriterion2proffitpeak) in proffitpeak.cpp
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 13:38:37 2024
DC PROFFIT INFO: Proffit peak failed!

Process information (Thu Sep 19 13:38:38 2024)
ID: 16048; threads 58; handles 1548; mem 600220.00 (5958184.00)kB; time: 3d 1h 42m 42s

MEMORY INFO: Memory PF:12290.0, Ph:6946.0, V:5818.0;  
MEMORY INFO: Process info - Handles: 1547, Memory: PF:586.2,peak PF: 966.5, WS: 205.2, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:1.1 (#1018),V:25.6 (#32)
MEMORY INFO: Tracker: RED 28.4 (#13)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
