
Process information (Thu Sep 19 13:44:25 2024)
ID: 16048; threads 62; handles 1567; mem 603056.00 (5976776.00)kB; time: 3d 1h 48m 29s

MEMORY INFO: Memory PF:12380.0, Ph:7157.0, V:5836.0;  
MEMORY INFO: Process info - Handles: 1566, Memory: PF:588.9,peak PF: 966.5, WS: 209.1, 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 13:44:25 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=848 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 13:44:28 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: 17 peaks in the peak location table
17 peak locations are merged to 16 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 16 unindexed peaks to the CrysAlis peak table (16 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:28 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 13:44:28 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: 78 peaks in the peak location table
78 peak locations are merged to 27 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 27 unindexed peaks to the CrysAlis peak table (27 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:28 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...
126 peak differences on 4 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 1726746268!
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 16(sub) 18(all), aP(44, 0)   17.48   24.22   31.51  99.30 103.06 107.94 pr:  11976.54, r:   11976.54
Peak table: 126(sub) 126(all)
Best cell:    16 indexed, Niggli aP(44, 0):    17.48    24.22    31.51    99.30   103.06   107.94 prim:  11976.54, red:   11976.54
UM TTTSOLUTION  1:   2 23(sub) 19(all), aP(44, 0)   58.69   59.00   69.32 102.34 108.39 107.42 pr: 204343.76, r:  204343.76
UM TTTSOLUTION  2:   3 16(sub) 18(all), aP(44, 0)   17.48   24.22   31.51  99.30 103.06 107.94 pr:  11976.54, r:   11976.54
UM TTTSOLUTION  3:   4 16(sub) 16(all), aP(44, 0)   50.18   55.04   66.62 101.21  96.78 104.91 pr: 171646.04, r:  171646.04
Peak table: 126(sub) 126(all)
Best cell:    23 indexed, Niggli aP(44, 0):    58.69    59.00    69.32   102.34   108.39   107.42 prim: 204343.76, red:  204343.76
UM TTTSOLUTION  1:   5 29(sub) 29(all), aP(31, 0)   20.87   30.12   32.67  76.46  71.71  81.60 pr:  18893.89, r:   18893.89
UM TTTSOLUTION  2:   6 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  3:   7 23(sub) 25(all), aP(44, 0)   42.78   62.06   65.26 107.17  99.40 106.26 pr: 153089.38, r:  153089.38
UM TTTSOLUTION  4:   8 25(sub) 24(all), aP(44, 0)   41.39   65.13   68.96 115.19 101.64  90.03 pr: 163954.10, r:  163954.10
UM TTTSOLUTION  5:   9 26(sub) 22(all), aP(44, 0)   29.07   58.55   61.84 118.24  94.79  97.15 pr:  90753.64, r:   90753.64
UM TTTSOLUTION  6:  10 23(sub) 19(all), aP(44, 0)   58.69   59.00   69.32 102.34 108.39 107.42 pr: 204343.76, r:  204343.76
Peak table: 126(sub) 126(all)
Best cell:    29 indexed, Niggli aP(31, 0):    20.87    30.12    32.67    76.46    71.71    81.60 prim:  18893.89, red:   18893.89
UM TTTSOLUTION  1:  11 29(sub) 29(all), aP(31, 0)   20.87   30.12   32.67  76.46  71.71  81.60 pr:  18893.89, r:   18893.89
UM TTTSOLUTION  2:  12 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  3:  13 28(sub) 27(all), aP(31, 0)   53.66   54.56   66.95  68.30  76.20  76.99 pr: 174820.19, r:  174820.19
UM TTTSOLUTION  4:  14 23(sub) 25(all), aP(44, 0)   42.78   62.06   65.26 107.17  99.40 106.26 pr: 153089.38, r:  153089.38
UM TTTSOLUTION  5:  15 25(sub) 22(all), aP(31, 0)   21.08   52.88   70.06  72.11  84.67  85.07 pr:  73850.54, r:   73850.54
UM TTTSOLUTION  6:  16 26(sub) 22(all), aP(44, 0)   29.07   58.55   61.84 118.24  94.79  97.15 pr:  90753.64, r:   90753.64
Peak table: 126(sub) 126(all)
Best cell:    29 indexed, Niggli aP(31, 0):    20.87    30.12    32.67    76.46    71.71    81.60 prim:  18893.89, red:   18893.89
UM TTTSOLUTION  1:  17 29(sub) 29(all), aP(31, 0)   20.87   30.12   32.67  76.46  71.71  81.60 pr:  18893.89, r:   18893.89
UM TTTSOLUTION  2:  18 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  3:  19 28(sub) 27(all), aP(31, 0)   53.66   54.56   66.95  68.30  76.20  76.99 pr: 174820.19, r:  174820.19
UM TTTSOLUTION  4:  20 23(sub) 25(all), aP(44, 0)   42.78   62.06   65.26 107.17  99.40 106.26 pr: 153089.38, r:  153089.38
UM TTTSOLUTION  5:  21 25(sub) 22(all), aP(31, 0)   21.08   52.88   70.06  72.11  84.67  85.07 pr:  73850.54, r:   73850.54
UM TTTSOLUTION  6:  22 26(sub) 22(all), aP(44, 0)   29.07   58.55   61.84 118.24  94.79  97.15 pr:  90753.64, r:   90753.64
Peak table: 126(sub) 126(all)
Best cell:    29 indexed, Niggli aP(31, 0):    20.87    30.12    32.67    76.46    71.71    81.60 prim:  18893.89, red:   18893.89
UM TTTSOLUTION  1:  23 29(sub) 29(all), aP(31, 0)   20.87   30.12   32.67  76.46  71.71  81.60 pr:  18893.89, r:   18893.89
UM TTTSOLUTION  2:  24 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  3:  25 30(sub) 27(all), aP(31, 0)   18.41   18.67   35.28  85.07  75.10  79.99 pr:  11531.13, r:   11531.13
UM TTTSOLUTION  4:  26 28(sub) 27(all), aP(31, 0)   53.66   54.56   66.95  68.30  76.20  76.99 pr: 174820.19, r:  174820.19
UM TTTSOLUTION  5:  27 23(sub) 25(all), aP(44, 0)   42.78   62.06   65.26 107.17  99.40 106.26 pr: 153089.38, r:  153089.38
UM TTTSOLUTION  6:  28 25(sub) 22(all), aP(31, 0)   21.08   52.88   70.06  72.11  84.67  85.07 pr:  73850.54, r:   73850.54
UM TTTSOLUTION  7:  29 26(sub) 22(all), aP(44, 0)   29.07   58.55   61.84 118.24  94.79  97.15 pr:  90753.64, r:   90753.64
Peak table: 126(sub) 126(all)
Best cell:    29 indexed, Niggli aP(31, 0):    20.87    30.12    32.67    76.46    71.71    81.60 prim:  18893.89, red:   18893.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  30 29(sub) 29(all), aP(31, 0)   20.87   30.12   32.67  76.46  71.71  81.60 pr:  18893.89, r:   18893.89
UM TTTSOLUTION  2:  31 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  3:  32 30(sub) 27(all), aP(31, 0)   18.41   18.67   35.28  85.07  75.10  79.99 pr:  11531.13, r:   11531.13
UM TTTSOLUTION  4:  33 28(sub) 27(all), aP(31, 0)   53.66   54.56   66.95  68.30  76.20  76.99 pr: 174820.19, r:  174820.19
UM TTTSOLUTION  5:  34 23(sub) 25(all), aP(44, 0)   42.78   62.06   65.26 107.17  99.40 106.26 pr: 153089.38, r:  153089.38
UM TTTSOLUTION  6:  35 25(sub) 22(all), aP(31, 0)   21.08   52.88   70.06  72.11  84.67  85.07 pr:  73850.54, r:   73850.54
UM TTTSOLUTION  7:  36 26(sub) 22(all), aP(44, 0)   29.07   58.55   61.84 118.24  94.79  97.15 pr:  90753.64, r:   90753.64
Peak table: 126(sub) 126(all)
Best cell:    29 indexed, Niggli aP(31, 0):    20.87    30.12    32.67    76.46    71.71    81.60 prim:  18893.89, red:   18893.89
UM TTTSOLUTION  1:  37 29(sub) 29(all), aP(31, 0)   20.87   30.12   32.67  76.46  71.71  81.60 pr:  18893.89, r:   18893.89
UM TTTSOLUTION  2:  38 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  3:  39 30(sub) 27(all), aP(31, 0)   18.41   18.67   35.28  85.07  75.10  79.99 pr:  11531.13, r:   11531.13
UM TTTSOLUTION  4:  40 28(sub) 27(all), aP(31, 0)   53.66   54.56   66.95  68.30  76.20  76.99 pr: 174820.19, r:  174820.19
UM TTTSOLUTION  5:  41 23(sub) 25(all), aP(44, 0)   42.78   62.06   65.26 107.17  99.40 106.26 pr: 153089.38, r:  153089.38
UM TTTSOLUTION  6:  42 24(sub) 23(all), aP(31, 0)   58.43   61.14   71.60  68.59  86.81  64.35 pr: 213055.30, r:  213055.30
UM TTTSOLUTION  7:  43 25(sub) 22(all), aP(31, 0)   21.08   52.88   70.06  72.11  84.67  85.07 pr:  73850.54, r:   73850.54
Peak table: 126(sub) 126(all)
Best cell:    29 indexed, Niggli aP(31, 0):    20.87    30.12    32.67    76.46    71.71    81.60 prim:  18893.89, red:   18893.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 29(sub) 29(all), aP(31, 0)   20.87   30.12   32.67  76.46  71.71  81.60 pr:  18893.89, r:   18893.89
UM TTTSOLUTION  2:  45 33(sub) 28(all), aP(31, 0)   32.24   39.65   46.23  84.67  72.92  68.41 pr:  52521.86, r:   52521.86
UM TTTSOLUTION  3:  46 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  4:  47 30(sub) 27(all), aP(31, 0)   18.41   18.67   35.28  85.07  75.10  79.99 pr:  11531.13, r:   11531.13
UM TTTSOLUTION  5:  48 28(sub) 27(all), aP(31, 0)   53.66   54.56   66.95  68.30  76.20  76.99 pr: 174820.19, r:  174820.19
UM TTTSOLUTION  6:  49 23(sub) 25(all), aP(44, 0)   42.78   62.06   65.26 107.17  99.40 106.26 pr: 153089.38, r:  153089.38
UM TTTSOLUTION  7:  50 25(sub) 22(all), aP(31, 0)   21.08   52.88   70.06  72.11  84.67  85.07 pr:  73850.54, r:   73850.54
Peak table: 126(sub) 126(all)
Best cell:    29 indexed, Niggli aP(31, 0):    20.87    30.12    32.67    76.46    71.71    81.60 prim:  18893.89, red:   18893.89
UM TTTSOLUTION  1:  51 30(sub) 27(all), aP(31, 0)   18.41   18.67   35.28  85.07  75.10  79.99 pr:  11531.13, r:   11531.13
UM TTTSOLUTION  2:  52 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  3:  53 33(sub) 28(all), aP(31, 0)   32.24   39.65   46.23  84.67  72.92  68.41 pr:  52521.86, r:   52521.86
UM TTTSOLUTION  4:  54 28(sub) 27(all), aP(31, 0)   53.66   54.56   66.95  68.30  76.20  76.99 pr: 174820.19, r:  174820.19
Peak table: 126(sub) 126(all)
Best cell:    30 indexed, Niggli aP(31, 0):    18.41    18.67    35.28    85.07    75.10    79.99 prim:  11531.13, red:   11531.13
UM TTTSOLUTION  1:  55 30(sub) 27(all), aP(31, 0)   18.41   18.67   35.28  85.07  75.10  79.99 pr:  11531.13, r:   11531.13
UM TTTSOLUTION  2:  56 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  3:  57 33(sub) 28(all), aP(31, 0)   32.24   39.65   46.23  84.67  72.92  68.41 pr:  52521.86, r:   52521.86
UM TTTSOLUTION  4:  58 28(sub) 27(all), aP(31, 0)   53.66   54.56   66.95  68.30  76.20  76.99 pr: 174820.19, r:  174820.19
Peak table: 126(sub) 126(all)
Best cell:    30 indexed, Niggli aP(31, 0):    18.41    18.67    35.28    85.07    75.10    79.99 prim:  11531.13, red:   11531.13
UM TTTSOLUTION  1:  59 30(sub) 27(all), aP(31, 0)   18.41   18.67   35.28  85.07  75.10  79.99 pr:  11531.13, r:   11531.13
UM TTTSOLUTION  2:  60 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  3:  61 33(sub) 28(all), aP(31, 0)   32.24   39.65   46.23  84.67  72.92  68.41 pr:  52521.86, r:   52521.86
UM TTTSOLUTION  4:  62 28(sub) 27(all), aP(31, 0)   53.66   54.56   66.95  68.30  76.20  76.99 pr: 174820.19, r:  174820.19
Peak table: 126(sub) 126(all)
Best cell:    30 indexed, Niggli aP(31, 0):    18.41    18.67    35.28    85.07    75.10    79.99 prim:  11531.13, red:   11531.13
UM TTTSOLUTION  1:  63 30(sub) 27(all), aP(31, 0)   18.41   18.67   35.28  85.07  75.10  79.99 pr:  11531.13, r:   11531.13
UM TTTSOLUTION  2:  64 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  3:  65 33(sub) 28(all), aP(31, 0)   32.24   39.65   46.23  84.67  72.92  68.41 pr:  52521.86, r:   52521.86
UM TTTSOLUTION  4:  66 28(sub) 27(all), aP(31, 0)   53.66   54.56   66.95  68.30  76.20  76.99 pr: 174820.19, r:  174820.19
UM TTTSOLUTION  5:  67 27(sub) 23(all), oP(32, 3)   21.91   22.81   41.12  90.95  90.80  90.25 pr:  20546.99, r:   20546.99
Peak table: 126(sub) 126(all)
Best cell:    30 indexed, Niggli aP(31, 0):    18.41    18.67    35.28    85.07    75.10    79.99 prim:  11531.13, red:   11531.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  68 36(sub) 37(all), aP(31, 0)   13.73   40.45   46.25  69.76  85.94  81.91 pr:  23849.04, r:   23849.04
UM TTTSOLUTION  2:  69 35(sub) 35(all), aP(31, 0)   46.47   49.22   73.20  74.78  73.39  70.05 pr: 148271.74, r:  148271.74
UM TTTSOLUTION  3:  70 33(sub) 28(all), aP(31, 0)   32.24   39.65   46.23  84.67  72.92  68.41 pr:  52521.86, r:   52521.86
UM TTTSOLUTION  4:  71 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  5:  72 30(sub) 27(all), aP(31, 0)   18.41   18.67   35.28  85.07  75.10  79.99 pr:  11531.13, r:   11531.13
UM TTTSOLUTION  6:  73 28(sub) 27(all), aP(31, 0)   53.66   54.56   66.95  68.30  76.20  76.99 pr: 174820.19, r:  174820.19
UM TTTSOLUTION  7:  74 27(sub) 23(all), oP(32, 3)   21.91   22.81   41.12  90.95  90.80  90.25 pr:  20546.99, r:   20546.99
Peak table: 126(sub) 126(all)
Best cell:    36 indexed, Niggli aP(31, 0):    13.73    40.45    46.25    69.76    85.94    81.91 prim:  23849.04, red:   23849.04
UM TTTSOLUTION  1:  75 36(sub) 37(all), aP(31, 0)   13.73   40.45   46.25  69.76  85.94  81.91 pr:  23849.04, r:   23849.04
UM TTTSOLUTION  2:  76 35(sub) 35(all), aP(31, 0)   46.47   49.22   73.20  74.78  73.39  70.05 pr: 148271.74, r:  148271.74
UM TTTSOLUTION  3:  77 33(sub) 28(all), aP(31, 0)   32.24   39.65   46.23  84.67  72.92  68.41 pr:  52521.86, r:   52521.86
UM TTTSOLUTION  4:  78 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  5:  79 30(sub) 27(all), aP(31, 0)   18.41   18.67   35.28  85.07  75.10  79.99 pr:  11531.13, r:   11531.13
UM TTTSOLUTION  6:  80 28(sub) 27(all), aP(31, 0)   53.66   54.56   66.95  68.30  76.20  76.99 pr: 174820.19, r:  174820.19
UM TTTSOLUTION  7:  81 28(sub) 24(all), mI(14, 2)   64.71   91.36   75.06  89.07 109.56  90.75 pr: 209036.88, r:  418073.76
Peak table: 126(sub) 126(all)
Best cell:    36 indexed, Niggli aP(31, 0):    13.73    40.45    46.25    69.76    85.94    81.91 prim:  23849.04, red:   23849.04
UM TTTSOLUTION  1:  82 36(sub) 37(all), aP(31, 0)   13.73   40.45   46.25  69.76  85.94  81.91 pr:  23849.04, r:   23849.04
UM TTTSOLUTION  2:  83 41(sub) 36(all), aP(31, 0)   55.64   58.32   64.56  73.98  74.01  64.96 pr: 179400.94, r:  179400.94
UM TTTSOLUTION  3:  84 35(sub) 35(all), aP(31, 0)   46.47   49.22   73.20  74.78  73.39  70.05 pr: 148271.74, r:  148271.74
UM TTTSOLUTION  4:  85 33(sub) 28(all), aP(31, 0)   32.24   39.65   46.23  84.67  72.92  68.41 pr:  52521.86, r:   52521.86
UM TTTSOLUTION  5:  86 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  6:  87 30(sub) 27(all), aP(31, 0)   18.41   18.67   35.28  85.07  75.10  79.99 pr:  11531.13, r:   11531.13
Peak table: 126(sub) 126(all)
Best cell:    36 indexed, Niggli aP(31, 0):    13.73    40.45    46.25    69.76    85.94    81.91 prim:  23849.04, red:   23849.04
UM TTTSOLUTION  1:  88 36(sub) 37(all), aP(31, 0)   13.73   40.45   46.25  69.76  85.94  81.91 pr:  23849.04, r:   23849.04
UM TTTSOLUTION  2:  89 41(sub) 36(all), aP(31, 0)   55.64   58.32   64.56  73.98  74.01  64.96 pr: 179400.94, r:  179400.94
UM TTTSOLUTION  3:  90 35(sub) 35(all), aP(31, 0)   46.47   49.22   73.20  74.78  73.39  70.05 pr: 148271.74, r:  148271.74
UM TTTSOLUTION  4:  91 33(sub) 28(all), aP(31, 0)   32.24   39.65   46.23  84.67  72.92  68.41 pr:  52521.86, r:   52521.86
UM TTTSOLUTION  5:  92 31(sub) 28(all), aP(44, 0)   29.47   36.96   61.19  96.16 100.72 111.75 pr:  59676.78, r:   59676.78
UM TTTSOLUTION  6:  93 30(sub) 27(all), aP(31, 0)   18.41   18.67   35.28  85.07  75.10  79.99 pr:  11531.13, r:   11531.13
Peak table: 126(sub) 126(all)
Best cell:    36 indexed, Niggli aP(31, 0):    13.73    40.45    46.25    69.76    85.94    81.91 prim:  23849.04, red:   23849.04
Make subset: 0.00001
Make T-vectors: 0.00329
Make unit cell: 0.21078
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 26 obs out of 126 (total:126,skipped:0) (20.63%)
   UB - matrix:
      -0.001348   -0.000289   -0.000120   (  0.000146    0.000387    0.000694 )
      -0.000504    0.000556   -0.000442   (  0.000152    0.000403    0.000722 )
       0.001158   -0.000226   -0.000354   (  0.000198    0.000524    0.000940 )
   M - matrix:
       0.000003   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      17(2)  30(4)  46(6)        
      51(17) 91(11) 69(12) 
      V = 16370(3000) 
UB fit with 26 obs out of 126 (total:126,skipped:0) (20.63%)
   UB - matrix:
      -0.001245   -0.000034   -0.000252   (  0.000049    0.000122    0.000063 )
      -0.000308    0.001039   -0.000690   (  0.000075    0.000186    0.000095 )
       0.000990   -0.000639   -0.000142   (  0.000057    0.000142    0.000073 )
   M - matrix:
       0.000003   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      17(2)  30(4)  46(6)        
      51(17) 91(11) 69(12) 
      V = 16370(3000) 
UB fit with 37 obs out of 126 (total:126,skipped:0) (29.37%)
   UB - matrix:
      -0.001245   -0.000034   -0.000252   (  0.000049    0.000122    0.000063 )
      -0.000308    0.001039   -0.000690   (  0.000075    0.000186    0.000095 )
       0.000990   -0.000639   -0.000142   (  0.000057    0.000142    0.000073 )
   M - matrix:
       0.000003   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      18(2)  31(5)  46(8)        
      53(18) 91(12) 68(13) 
      V = 17438(4000) 
Primitive unit cell refinement
UB fit with 26 obs out of 126 (total:126,skipped:0) (20.63%)
   UB - matrix:
      -0.001245   -0.000034   -0.000252   (  0.000049    0.000122    0.000063 )
      -0.000308    0.001039   -0.000690   (  0.000075    0.000186    0.000095 )
       0.000990   -0.000639   -0.000142   (  0.000057    0.000142    0.000073 )
   M - matrix:
       0.000003   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      17(2)  30(4)  46(6)        
      51(17) 91(11) 69(12) 
      V = 16370(3000) 
   UB - matrix:
       0.001207    0.000260   -0.000277   (  0.000145    0.000050    0.000053 )
      -0.000934   -0.000419   -0.000767   (  0.000201    0.000070    0.000074 )
      -0.000256    0.000813   -0.000106   (  0.000200    0.000069    0.000073 )
   M - matrix:
       0.000002    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 31 obs out of 126 (total:126,skipped:0) (24.60%)
    unit cell:
      18(2)  28(3)  32(3)       
      96(8) 106(9) 107(9) 
      V = 14753(2000) 
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 1726746269!
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) 27(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 27(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00215
Make T-vectors: 0.09297
Make unit cell: 0.11451
   UB - matrix:
       0.001207    0.000260   -0.000277   (  0.000145    0.000050    0.000053 )
      -0.000934   -0.000419   -0.000767   (  0.000201    0.000070    0.000074 )
      -0.000256    0.000813   -0.000106   (  0.000200    0.000069    0.000073 )
   M - matrix:
       0.000002    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 4 obs out of 27 (total:27,skipped:0) (14.81%)
    unit cell:
      18(2)  28(3)  32(3)       
      96(8) 106(9) 107(9) 
      V = 14753(2000) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:29 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:29 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: 136 peaks in the peak location table
136 peak locations are merged to 38 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 38 unindexed peaks to the CrysAlis peak table (38 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:29 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...
164 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 1726746269!
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 21(sub) 18(all), aP(31, 0)   33.99   34.19  106.44  83.48  84.80  62.22 pr: 108618.38, r:  108618.38
Peak table: 164(sub) 164(all)
Best cell:    21 indexed, Niggli aP(31, 0):    33.99    34.19   106.44    83.48    84.80    62.22 prim: 108618.38, red:  108618.38
UM TTTSOLUTION  1:   2 21(sub) 18(all), aP(31, 0)   33.99   34.19  106.44  83.48  84.80  62.22 pr: 108618.38, r:  108618.38
Peak table: 164(sub) 164(all)
Best cell:    21 indexed, Niggli aP(31, 0):    33.99    34.19   106.44    83.48    84.80    62.22 prim: 108618.38, red:  108618.38
UM TTTSOLUTION  1:   3 21(sub) 19(all), aP(31, 0)   15.47   16.86   22.81  83.09  86.40  75.78 pr:   5720.03, r:    5720.03
UM TTTSOLUTION  2:   4 21(sub) 18(all), aP(31, 0)   33.99   34.19  106.44  83.48  84.80  62.22 pr: 108618.38, r:  108618.38
UM TTTSOLUTION  3:   5 20(sub) 16(all), aP(31, 0)   30.94   38.99   49.75  87.87  85.07  70.55 pr:  56386.00, r:   56386.00
Peak table: 164(sub) 164(all)
Best cell:    21 indexed, Niggli aP(31, 0):    15.47    16.86    22.81    83.09    86.40    75.78 prim:   5720.03, red:    5720.03
UM TTTSOLUTION  1:   6 21(sub) 19(all), aP(31, 0)   15.47   16.86   22.81  83.09  86.40  75.78 pr:   5720.03, r:    5720.03
UM TTTSOLUTION  2:   7 16(sub) 18(all), aP(44, 0)   13.77   26.26   40.39  94.92  90.74 100.76 pr:  14287.14, r:   14287.14
UM TTTSOLUTION  3:   8 21(sub) 18(all), aP(31, 0)   33.99   34.19  106.44  83.48  84.80  62.22 pr: 108618.38, r:  108618.38
UM TTTSOLUTION  4:   9 18(sub) 16(all), aP(31, 0)   18.67   19.45   23.83  69.05  78.40  80.85 pr:   7878.90, r:    7878.90
UM TTTSOLUTION  5:  10 20(sub) 16(all), aP(31, 0)   30.94   38.99   49.75  87.87  85.07  70.55 pr:  56386.00, r:   56386.00
Peak table: 164(sub) 164(all)
Best cell:    21 indexed, Niggli aP(31, 0):    15.47    16.86    22.81    83.09    86.40    75.78 prim:   5720.03, red:    5720.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  11 21(sub) 19(all), aP(31, 0)   15.47   16.86   22.81  83.09  86.40  75.78 pr:   5720.03, r:    5720.03
UM TTTSOLUTION  2:  12 21(sub) 18(all), aP(31, 0)   33.99   34.19  106.44  83.48  84.80  62.22 pr: 108618.38, r:  108618.38
UM TTTSOLUTION  3:  13 18(sub) 16(all), aP(31, 0)   18.67   19.45   23.83  69.05  78.40  80.85 pr:   7878.90, r:    7878.90
UM TTTSOLUTION  4:  14 20(sub) 16(all), aP(31, 0)   30.94   38.99   49.75  87.87  85.07  70.55 pr:  56386.00, r:   56386.00
UM TTTSOLUTION  5:  15 18(sub) 16(all), aP(31, 0)   38.30   77.02   83.09  62.64  81.42  76.99 pr: 211792.93, r:  211792.93
Peak table: 164(sub) 164(all)
Best cell:    21 indexed, Niggli aP(31, 0):    15.47    16.86    22.81    83.09    86.40    75.78 prim:   5720.03, red:    5720.03
UM TTTSOLUTION  1:  16 21(sub) 19(all), aP(31, 0)   15.47   16.86   22.81  83.09  86.40  75.78 pr:   5720.03, r:    5720.03
UM TTTSOLUTION  2:  17 21(sub) 18(all), aP(31, 0)   33.99   34.19  106.44  83.48  84.80  62.22 pr: 108618.38, r:  108618.38
UM TTTSOLUTION  3:  18 18(sub) 16(all), aP(31, 0)   18.67   19.45   23.83  69.05  78.40  80.85 pr:   7878.90, r:    7878.90
UM TTTSOLUTION  4:  19 20(sub) 16(all), aP(31, 0)   30.94   38.99   49.75  87.87  85.07  70.55 pr:  56386.00, r:   56386.00
UM TTTSOLUTION  5:  20 18(sub) 16(all), aP(31, 0)   38.30   77.02   83.09  62.64  81.42  76.99 pr: 211792.93, r:  211792.93
Peak table: 164(sub) 164(all)
Best cell:    21 indexed, Niggli aP(31, 0):    15.47    16.86    22.81    83.09    86.40    75.78 prim:   5720.03, red:    5720.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 20(sub) 20(all), aP(31, 0)   40.93   59.27   72.00  77.29  74.35  83.79 pr: 163836.65, r:  163836.65
UM TTTSOLUTION  2:  22 21(sub) 19(all), aP(31, 0)   15.47   16.86   22.81  83.09  86.40  75.78 pr:   5720.03, r:    5720.03
UM TTTSOLUTION  3:  23 21(sub) 18(all), aP(31, 0)   33.99   34.19  106.44  83.48  84.80  62.22 pr: 108618.38, r:  108618.38
UM TTTSOLUTION  4:  24 18(sub) 16(all), aP(31, 0)   18.67   19.45   23.83  69.05  78.40  80.85 pr:   7878.90, r:    7878.90
UM TTTSOLUTION  5:  25 20(sub) 16(all), aP(31, 0)   30.94   38.99   49.75  87.87  85.07  70.55 pr:  56386.00, r:   56386.00
UM TTTSOLUTION  6:  26 18(sub) 16(all), aP(31, 0)   38.30   77.02   83.09  62.64  81.42  76.99 pr: 211792.93, r:  211792.93
Peak table: 164(sub) 164(all)
Best cell:    20 indexed, Niggli aP(31, 0):    40.93    59.27    72.00    77.29    74.35    83.79 prim: 163836.65, red:  163836.65
UM TTTSOLUTION  1:  27 20(sub) 24(all), aP(44, 0)   11.83   24.76   32.20 104.31  94.29  90.39 pr:   9109.16, r:    9109.16
UM TTTSOLUTION  2:  28 20(sub) 20(all), aP(44, 0)   71.26   75.91   88.58 110.84  96.01  95.78 pr: 440407.67, r:  440407.67
UM TTTSOLUTION  3:  29 21(sub) 19(all), aP(31, 0)   15.47   16.86   22.81  83.09  86.40  75.78 pr:   5720.03, r:    5720.03
UM TTTSOLUTION  4:  30 20(sub) 19(all), aP(31, 0)   29.57   33.62   39.06  64.54  80.84  78.69 pr:  34261.88, r:   34261.88
UM TTTSOLUTION  5:  31 21(sub) 18(all), aP(31, 0)   33.99   34.19  106.44  83.48  84.80  62.22 pr: 108618.38, r:  108618.38
UM TTTSOLUTION  6:  32 20(sub) 18(all), aP(44, 0)   43.02   72.59   78.91 115.36  94.05 104.93 pr: 210473.97, r:  210473.97
UM TTTSOLUTION  7:  33 18(sub) 16(all), aP(31, 0)   18.67   19.45   23.83  69.05  78.40  80.85 pr:   7878.90, r:    7878.90
Peak table: 164(sub) 164(all)
Best cell:    20 indexed, Niggli aP(44, 0):    11.83    24.76    32.20   104.31    94.29    90.39 prim:   9109.16, red:    9109.16
UM TTTSOLUTION  1:  34 20(sub) 24(all), aP(44, 0)   11.83   24.76   32.20 104.31  94.29  90.39 pr:   9109.16, r:    9109.16
UM TTTSOLUTION  2:  35 20(sub) 20(all), aP(31, 0)   40.93   59.27   72.00  77.29  74.35  83.79 pr: 163836.65, r:  163836.65
UM TTTSOLUTION  3:  36 20(sub) 20(all), aP(44, 0)   71.26   75.91   88.58 110.84  96.01  95.78 pr: 440407.67, r:  440407.67
UM TTTSOLUTION  4:  37 21(sub) 19(all), aP(31, 0)   15.47   16.86   22.81  83.09  86.40  75.78 pr:   5720.03, r:    5720.03
UM TTTSOLUTION  5:  38 20(sub) 19(all), aP(31, 0)   29.57   33.62   39.06  64.54  80.84  78.69 pr:  34261.88, r:   34261.88
UM TTTSOLUTION  6:  39 21(sub) 18(all), aP(31, 0)   33.99   34.19  106.44  83.48  84.80  62.22 pr: 108618.38, r:  108618.38
UM TTTSOLUTION  7:  40 20(sub) 18(all), aP(44, 0)   43.02   72.59   78.91 115.36  94.05 104.93 pr: 210473.97, r:  210473.97
Peak table: 164(sub) 164(all)
Best cell:    20 indexed, Niggli aP(44, 0):    11.83    24.76    32.20   104.31    94.29    90.39 prim:   9109.16, red:    9109.16
UM TTTSOLUTION  1:  41 20(sub) 24(all), aP(44, 0)   11.83   24.76   32.20 104.31  94.29  90.39 pr:   9109.16, r:    9109.16
UM TTTSOLUTION  2:  42 20(sub) 20(all), aP(31, 0)   40.93   59.27   72.00  77.29  74.35  83.79 pr: 163836.65, r:  163836.65
UM TTTSOLUTION  3:  43 20(sub) 20(all), aP(44, 0)   71.26   75.91   88.58 110.84  96.01  95.78 pr: 440407.67, r:  440407.67
UM TTTSOLUTION  4:  44 21(sub) 19(all), aP(31, 0)   15.47   16.86   22.81  83.09  86.40  75.78 pr:   5720.03, r:    5720.03
UM TTTSOLUTION  5:  45 20(sub) 19(all), aP(31, 0)   29.57   33.62   39.06  64.54  80.84  78.69 pr:  34261.88, r:   34261.88
UM TTTSOLUTION  6:  46 21(sub) 18(all), aP(31, 0)   33.99   34.19  106.44  83.48  84.80  62.22 pr: 108618.38, r:  108618.38
UM TTTSOLUTION  7:  47 20(sub) 18(all), aP(44, 0)   43.02   72.59   78.91 115.36  94.05 104.93 pr: 210473.97, r:  210473.97
Peak table: 164(sub) 164(all)
Best cell:    20 indexed, Niggli aP(44, 0):    11.83    24.76    32.20   104.31    94.29    90.39 prim:   9109.16, red:    9109.16
UM TTTSOLUTION  1:  48 20(sub) 24(all), aP(44, 0)   11.83   24.76   32.20 104.31  94.29  90.39 pr:   9109.16, r:    9109.16
UM TTTSOLUTION  2:  49 19(sub) 20(all), aP(44, 0)   20.48   36.54   42.98 101.61 101.59  95.45 pr:  30555.60, r:   30555.60
UM TTTSOLUTION  3:  50 20(sub) 20(all), aP(31, 0)   40.93   59.27   72.00  77.29  74.35  83.79 pr: 163836.65, r:  163836.65
UM TTTSOLUTION  4:  51 20(sub) 20(all), aP(44, 0)   40.82   72.89   94.75 106.82  91.53 104.68 pr: 259529.27, r:  259529.27
UM TTTSOLUTION  5:  52 20(sub) 20(all), aP(44, 0)   71.26   75.91   88.58 110.84  96.01  95.78 pr: 440407.67, r:  440407.67
UM TTTSOLUTION  6:  53 21(sub) 19(all), aP(31, 0)   15.47   16.86   22.81  83.09  86.40  75.78 pr:   5720.03, r:    5720.03
UM TTTSOLUTION  7:  54 21(sub) 18(all), aP(31, 0)   33.99   34.19  106.44  83.48  84.80  62.22 pr: 108618.38, r:  108618.38
Peak table: 164(sub) 164(all)
Best cell:    20 indexed, Niggli aP(44, 0):    11.83    24.76    32.20   104.31    94.29    90.39 prim:   9109.16, red:    9109.16
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  55 38(sub) 35(all), aP(31, 0)   17.28   18.73   78.36  84.15  88.43  76.18 pr:  24490.70, r:   24490.70
UM TTTSOLUTION  2:  56 31(sub) 27(all), aP(31, 0)   10.69   18.36   28.59  79.29  84.23  73.79 pr:   5288.58, r:    5288.58
UM TTTSOLUTION  3:  57 29(sub) 27(all), aP(31, 0)   41.90   43.52   51.38  85.66  89.03  68.30 pr:  86784.41, r:   86784.41
Peak table: 164(sub) 164(all)
Best cell:    38 indexed, Niggli aP(31, 0):    17.28    18.73    78.36    84.15    88.43    76.18 prim:  24490.70, red:   24490.70
UM TTTSOLUTION  1:  58 38(sub) 35(all), aP(31, 0)   17.28   18.73   78.36  84.15  88.43  76.18 pr:  24490.70, r:   24490.70
UM TTTSOLUTION  2:  59 31(sub) 27(all), aP(31, 0)   10.69   18.36   28.59  79.29  84.23  73.79 pr:   5288.58, r:    5288.58
UM TTTSOLUTION  3:  60 29(sub) 27(all), aP(31, 0)   41.90   43.52   51.38  85.66  89.03  68.30 pr:  86784.41, r:   86784.41
Peak table: 164(sub) 164(all)
Best cell:    38 indexed, Niggli aP(31, 0):    17.28    18.73    78.36    84.15    88.43    76.18 prim:  24490.70, red:   24490.70
UM TTTSOLUTION  1:  61 38(sub) 35(all), aP(31, 0)   17.28   18.73   78.36  84.15  88.43  76.18 pr:  24490.70, r:   24490.70
UM TTTSOLUTION  2:  62 31(sub) 27(all), aP(31, 0)   10.69   18.36   28.59  79.29  84.23  73.79 pr:   5288.58, r:    5288.58
UM TTTSOLUTION  3:  63 29(sub) 27(all), aP(31, 0)   41.90   43.52   51.38  85.66  89.03  68.30 pr:  86784.41, r:   86784.41
Peak table: 164(sub) 164(all)
Best cell:    38 indexed, Niggli aP(31, 0):    17.28    18.73    78.36    84.15    88.43    76.18 prim:  24490.70, red:   24490.70
UM TTTSOLUTION  1:  64 38(sub) 35(all), aP(31, 0)   17.28   18.73   78.36  84.15  88.43  76.18 pr:  24490.70, r:   24490.70
UM TTTSOLUTION  2:  65 31(sub) 27(all), aP(31, 0)   10.69   18.36   28.59  79.29  84.23  73.79 pr:   5288.58, r:    5288.58
UM TTTSOLUTION  3:  66 33(sub) 27(all), aP(31, 0)   20.50   20.68   21.84  68.85  87.50  81.19 pr:   8529.50, r:    8529.50
UM TTTSOLUTION  4:  67 29(sub) 27(all), aP(31, 0)   41.90   43.52   51.38  85.66  89.03  68.30 pr:  86784.41, r:   86784.41
Peak table: 164(sub) 164(all)
Best cell:    38 indexed, Niggli aP(31, 0):    17.28    18.73    78.36    84.15    88.43    76.18 prim:  24490.70, red:   24490.70
Make subset: 0.00001
Make T-vectors: 0.00381
Make unit cell: 0.18511
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 37 obs out of 164 (total:164,skipped:0) (22.56%)
   UB - matrix:
      -0.000270   -0.000725    0.000273   (  0.000145    0.000050    0.000053 )
      -0.000400   -0.000918   -0.000170   (  0.000201    0.000070    0.000074 )
       0.001416   -0.000745    0.000003   (  0.000200    0.000069    0.000073 )
   M - matrix:
       0.000002   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      17.3(10) 22(1) 85(6)       
      67(6)    86(6) 74(6) 
      V = 29201(2000) 
UB fit with 37 obs out of 164 (total:164,skipped:0) (22.56%)
   UB - matrix:
      -0.000251   -0.000681    0.000303   (  0.000020    0.000040    0.000027 )
      -0.000352   -0.000812   -0.000099   (  0.000018    0.000037    0.000025 )
       0.001448   -0.000683    0.000046   (  0.000032    0.000064    0.000043 )
   M - matrix:
       0.000002   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      17.3(10) 22(1) 85(6)       
      67(6)    86(6) 74(6) 
      V = 29201(2000) 
UB fit with 35 obs out of 164 (total:164,skipped:0) (21.34%)
   UB - matrix:
      -0.000252   -0.000685    0.000300   (  0.000020    0.000041    0.000028 )
      -0.000351   -0.000809   -0.000097   (  0.000019    0.000038    0.000025 )
       0.001455   -0.000668    0.000055   (  0.000031    0.000062    0.000042 )
   M - matrix:
       0.000002   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      17.2(9) 23(2) 86(6)       
      66(6)   88(6) 75(6) 
      V = 29554(2000) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 37 obs out of 164 (total:164,skipped:0) (22.56%)
   UB - matrix:
      -0.000251   -0.000681    0.000303   (  0.000020    0.000040    0.000027 )
      -0.000352   -0.000812   -0.000099   (  0.000018    0.000037    0.000025 )
       0.001448   -0.000683    0.000046   (  0.000032    0.000064    0.000043 )
   M - matrix:
       0.000002   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      17.3(10) 22(1) 85(6)       
      67(6)    86(6) 74(6) 
      V = 29201(2000) 
   UB - matrix:
       0.000296   -0.000523   -0.000244   (  0.000014    0.000047    0.000019 )
       0.000389   -0.001028    0.000147   (  0.000015    0.000050    0.000020 )
      -0.001463   -0.000589   -0.000066   (  0.000038    0.000126    0.000051 )
   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    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 31 obs out of 164 (total:164,skipped:0) (18.90%)
    unit cell:
      17(1)  20(1) 87(5)       
      91(5) 100(8) 99(7) 
      V = 27872(2000) 
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 1726746269!
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) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00205
Make T-vectors: 0.10563
Make unit cell: 0.08559
   UB - matrix:
       0.000296   -0.000523   -0.000244   (  0.000014    0.000047    0.000019 )
       0.000389   -0.001028    0.000147   (  0.000015    0.000050    0.000020 )
      -0.001463   -0.000589   -0.000066   (  0.000038    0.000126    0.000051 )
   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    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 4 obs out of 38 (total:38,skipped:0) (10.53%)
    unit cell:
      17(1)  20(1) 87(5)       
      91(5) 100(8) 99(7) 
      V = 27872(2000) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:30 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:30 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: 169 peaks in the peak location table
169 peak locations are merged to 45 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 45 unindexed peaks to the CrysAlis peak table (45 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:30 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...
186 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 1726746270!
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 34(sub) 34(all), aP(31, 0)   24.26   25.95   64.02  83.87  84.71  86.97 pr:  39870.54, r:   39870.54
UM TTTSOLUTION  2:   2 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
Peak table: 186(sub) 186(all)
Best cell:    34 indexed, Niggli aP(31, 0):    24.26    25.95    64.02    83.87    84.71    86.97 prim:  39870.54, red:   39870.54
UM TTTSOLUTION  1:   3 34(sub) 34(all), aP(31, 0)   24.26   25.95   64.02  83.87  84.71  86.97 pr:  39870.54, r:   39870.54
UM TTTSOLUTION  2:   4 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
Peak table: 186(sub) 186(all)
Best cell:    34 indexed, Niggli aP(31, 0):    24.26    25.95    64.02    83.87    84.71    86.97 prim:  39870.54, red:   39870.54
UM TTTSOLUTION  1:   5 34(sub) 34(all), aP(31, 0)   24.26   25.95   64.02  83.87  84.71  86.97 pr:  39870.54, r:   39870.54
UM TTTSOLUTION  2:   6 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
UM TTTSOLUTION  3:   7 26(sub) 26(all), aP(44, 0)   24.30   36.22   54.21  92.99  96.05 106.86 pr:  45224.79, r:   45224.79
Peak table: 186(sub) 186(all)
Best cell:    34 indexed, Niggli aP(31, 0):    24.26    25.95    64.02    83.87    84.71    86.97 prim:  39870.54, red:   39870.54
UM TTTSOLUTION  1:   8 34(sub) 34(all), aP(31, 0)   24.26   25.95   64.02  83.87  84.71  86.97 pr:  39870.54, r:   39870.54
UM TTTSOLUTION  2:   9 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
UM TTTSOLUTION  3:  10 27(sub) 28(all), mC(39, 2)  113.73   22.07   80.79  90.99  92.29  89.74 pr: 101320.41, r:  202640.82
UM TTTSOLUTION  4:  11 27(sub) 28(all), mC(30, 2)   58.73  159.39   23.30  90.89  96.62  89.04 pr: 108294.06, r:  216588.12
UM TTTSOLUTION  5:  12 26(sub) 26(all), aP(44, 0)   24.30   36.22   54.21  92.99  96.05 106.86 pr:  45224.79, r:   45224.79
Peak table: 186(sub) 186(all)
Best cell:    34 indexed, Niggli aP(31, 0):    24.26    25.95    64.02    83.87    84.71    86.97 prim:  39870.54, red:   39870.54
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 34(sub) 34(all), aP(31, 0)   24.26   25.95   64.02  83.87  84.71  86.97 pr:  39870.54, r:   39870.54
UM TTTSOLUTION  2:  14 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
UM TTTSOLUTION  3:  15 27(sub) 28(all), mC(39, 2)  113.73   22.07   80.79  90.99  92.29  89.74 pr: 101320.41, r:  202640.82
UM TTTSOLUTION  4:  16 27(sub) 28(all), mC(30, 2)   58.73  159.39   23.30  90.89  96.62  89.04 pr: 108294.06, r:  216588.12
Peak table: 186(sub) 186(all)
Best cell:    34 indexed, Niggli aP(31, 0):    24.26    25.95    64.02    83.87    84.71    86.97 prim:  39870.54, red:   39870.54
UM TTTSOLUTION  1:  17 34(sub) 34(all), aP(31, 0)   24.26   25.95   64.02  83.87  84.71  86.97 pr:  39870.54, r:   39870.54
UM TTTSOLUTION  2:  18 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
UM TTTSOLUTION  3:  19 27(sub) 28(all), mC(39, 2)  113.73   22.07   80.79  90.99  92.29  89.74 pr: 101320.41, r:  202640.82
UM TTTSOLUTION  4:  20 27(sub) 28(all), mC(30, 2)   58.73  159.39   23.30  90.89  96.62  89.04 pr: 108294.06, r:  216588.12
Peak table: 186(sub) 186(all)
Best cell:    34 indexed, Niggli aP(31, 0):    24.26    25.95    64.02    83.87    84.71    86.97 prim:  39870.54, red:   39870.54
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 29(sub) 37(all), aP(31, 0)   24.06   61.17   61.58  62.62  80.64  88.16 pr:  79296.20, r:   79296.20
UM TTTSOLUTION  2:  22 34(sub) 34(all), aP(31, 0)   24.26   25.95   64.02  83.87  84.71  86.97 pr:  39870.54, r:   39870.54
UM TTTSOLUTION  3:  23 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
UM TTTSOLUTION  4:  24 27(sub) 28(all), mC(39, 2)  113.73   22.07   80.79  90.99  92.29  89.74 pr: 101320.41, r:  202640.82
UM TTTSOLUTION  5:  25 27(sub) 28(all), mC(30, 2)   58.73  159.39   23.30  90.89  96.62  89.04 pr: 108294.06, r:  216588.12
Peak table: 186(sub) 186(all)
Best cell:    29 indexed, Niggli aP(31, 0):    24.06    61.17    61.58    62.62    80.64    88.16 prim:  79296.20, red:   79296.20
UM TTTSOLUTION  1:  26 29(sub) 37(all), aP(31, 0)   24.06   61.17   61.58  62.62  80.64  88.16 pr:  79296.20, r:   79296.20
UM TTTSOLUTION  2:  27 34(sub) 34(all), aP(31, 0)   24.26   25.95   64.02  83.87  84.71  86.97 pr:  39870.54, r:   39870.54
UM TTTSOLUTION  3:  28 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
UM TTTSOLUTION  4:  29 27(sub) 28(all), mC(39, 2)  113.73   22.07   80.79  90.99  92.29  89.74 pr: 101320.41, r:  202640.82
UM TTTSOLUTION  5:  30 27(sub) 28(all), mC(30, 2)   58.73  159.39   23.30  90.89  96.62  89.04 pr: 108294.06, r:  216588.12
UM TTTSOLUTION  6:  31 25(sub) 24(all), mI(43, 2)   22.39   96.57   30.29  89.07 105.21  89.08 pr:  31591.81, r:   63183.62
Peak table: 186(sub) 186(all)
Best cell:    29 indexed, Niggli aP(31, 0):    24.06    61.17    61.58    62.62    80.64    88.16 prim:  79296.20, red:   79296.20
UM TTTSOLUTION  1:  32 29(sub) 37(all), aP(31, 0)   24.06   61.17   61.58  62.62  80.64  88.16 pr:  79296.20, r:   79296.20
UM TTTSOLUTION  2:  33 34(sub) 34(all), aP(31, 0)   24.26   25.95   64.02  83.87  84.71  86.97 pr:  39870.54, r:   39870.54
UM TTTSOLUTION  3:  34 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
UM TTTSOLUTION  4:  35 27(sub) 28(all), mC(39, 2)  113.73   22.07   80.79  90.99  92.29  89.74 pr: 101320.41, r:  202640.82
UM TTTSOLUTION  5:  36 27(sub) 28(all), mC(30, 2)   58.73  159.39   23.30  90.89  96.62  89.04 pr: 108294.06, r:  216588.12
UM TTTSOLUTION  6:  37 25(sub) 24(all), mI(43, 2)   22.39   96.57   30.29  89.07 105.21  89.08 pr:  31591.81, r:   63183.62
Peak table: 186(sub) 186(all)
Best cell:    29 indexed, Niggli aP(31, 0):    24.06    61.17    61.58    62.62    80.64    88.16 prim:  79296.20, red:   79296.20
UM TTTSOLUTION  1:  38 29(sub) 37(all), aP(31, 0)   24.06   61.17   61.58  62.62  80.64  88.16 pr:  79296.20, r:   79296.20
UM TTTSOLUTION  2:  39 34(sub) 34(all), aP(31, 0)   24.26   25.95   64.02  83.87  84.71  86.97 pr:  39870.54, r:   39870.54
UM TTTSOLUTION  3:  40 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
UM TTTSOLUTION  4:  41 27(sub) 28(all), mC(39, 2)  113.73   22.07   80.79  90.99  92.29  89.74 pr: 101320.41, r:  202640.82
UM TTTSOLUTION  5:  42 27(sub) 28(all), mC(30, 2)   58.73  159.39   23.30  90.89  96.62  89.04 pr: 108294.06, r:  216588.12
UM TTTSOLUTION  6:  43 25(sub) 24(all), mI(43, 2)   22.39   96.57   30.29  89.07 105.21  89.08 pr:  31591.81, r:   63183.62
Peak table: 186(sub) 186(all)
Best cell:    29 indexed, Niggli aP(31, 0):    24.06    61.17    61.58    62.62    80.64    88.16 prim:  79296.20, red:   79296.20
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 45(sub) 41(all), aP(31, 0)   23.82   34.76   50.21  76.93  78.11  75.09 pr:  38644.32, r:   38644.32
UM TTTSOLUTION  2:  45 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
Peak table: 186(sub) 186(all)
Best cell:    45 indexed, Niggli aP(31, 0):    23.82    34.76    50.21    76.93    78.11    75.09 prim:  38644.32, red:   38644.32
UM TTTSOLUTION  1:  46 45(sub) 41(all), aP(31, 0)   23.82   34.76   50.21  76.93  78.11  75.09 pr:  38644.32, r:   38644.32
UM TTTSOLUTION  2:  47 37(sub) 40(all), aP(44, 0)   21.89   56.63   95.82  95.10  94.51 100.21 pr: 115906.71, r:  115906.71
UM TTTSOLUTION  3:  48 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
Peak table: 186(sub) 186(all)
Best cell:    45 indexed, Niggli aP(31, 0):    23.82    34.76    50.21    76.93    78.11    75.09 prim:  38644.32, red:   38644.32
UM TTTSOLUTION  1:  49 45(sub) 41(all), aP(31, 0)   23.82   34.76   50.21  76.93  78.11  75.09 pr:  38644.32, r:   38644.32
UM TTTSOLUTION  2:  50 37(sub) 40(all), aP(44, 0)   21.89   56.63   95.82  95.10  94.51 100.21 pr: 115906.71, r:  115906.71
UM TTTSOLUTION  3:  51 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
Peak table: 186(sub) 186(all)
Best cell:    45 indexed, Niggli aP(31, 0):    23.82    34.76    50.21    76.93    78.11    75.09 prim:  38644.32, red:   38644.32
UM TTTSOLUTION  1:  52 45(sub) 41(all), aP(31, 0)   23.82   34.76   50.21  76.93  78.11  75.09 pr:  38644.32, r:   38644.32
UM TTTSOLUTION  2:  53 37(sub) 40(all), aP(44, 0)   21.89   56.63   95.82  95.10  94.51 100.21 pr: 115906.71, r:  115906.71
UM TTTSOLUTION  3:  54 36(sub) 29(all), aP(44, 0)   22.33   46.81   66.17 101.93  94.22  99.92 pr:  66240.29, r:   66240.29
UM TTTSOLUTION  4:  55 33(sub) 28(all), aP(31, 0)   35.88   45.04   53.10  72.87  73.64  75.89 pr:  77464.12, r:   77464.12
Peak table: 186(sub) 186(all)
Best cell:    45 indexed, Niggli aP(31, 0):    23.82    34.76    50.21    76.93    78.11    75.09 prim:  38644.32, red:   38644.32
Make subset: 0.00001
Make T-vectors: 0.00478
Make unit cell: 0.17604
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 36 obs out of 186 (total:186,skipped:0) (19.35%)
   UB - matrix:
      -0.000117    0.000736   -0.000217   (  0.000014    0.000047    0.000019 )
       0.000289    0.000139    0.000416   (  0.000015    0.000050    0.000020 )
       0.001059   -0.000131   -0.000223   (  0.000038    0.000126    0.000051 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  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 )
    unit cell:
      23(1) 35(2) 53(3)       
      76(5) 85(6) 73(5) 
      V = 38877(2000) 
UB fit with 36 obs out of 186 (total:186,skipped:0) (19.35%)
   UB - matrix:
      -0.000126    0.000743   -0.000230   (  0.000029    0.000023    0.000042 )
       0.000283    0.000145    0.000405   (  0.000016    0.000013    0.000023 )
       0.001114   -0.000178   -0.000140   (  0.000039    0.000032    0.000057 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  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 )
    unit cell:
      23(1) 35(2) 53(3)       
      76(5) 85(6) 73(5) 
      V = 38877(2000) 
UB fit with 41 obs out of 186 (total:186,skipped:0) (22.04%)
   UB - matrix:
      -0.000126    0.000743   -0.000230   (  0.000029    0.000023    0.000042 )
       0.000283    0.000145    0.000405   (  0.000016    0.000013    0.000023 )
       0.001114   -0.000178   -0.000140   (  0.000039    0.000032    0.000057 )
   M - matrix:
       0.000001   -0.000000    0.000000   (  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 )
    unit cell:
      22(1) 35(2) 55(3)       
      79(5) 88(6) 73(5) 
      V = 40544(3000) 
Primitive unit cell refinement
UB fit with 36 obs out of 186 (total:186,skipped:0) (19.35%)
   UB - matrix:
      -0.000126    0.000743   -0.000230   (  0.000029    0.000023    0.000042 )
       0.000283    0.000145    0.000405   (  0.000016    0.000013    0.000023 )
       0.001114   -0.000178   -0.000140   (  0.000039    0.000032    0.000057 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  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 )
    unit cell:
      23(1) 35(2) 53(3)       
      76(5) 85(6) 73(5) 
      V = 38877(2000) 
   UB - matrix:
      -0.000106    0.000727   -0.000202   (  0.000031    0.000025    0.000046 )
       0.000280    0.000148    0.000400   (  0.000015    0.000012    0.000022 )
       0.001134   -0.000195   -0.000109   (  0.000038    0.000031    0.000056 )
   M - matrix:
       0.000001   -0.000000    0.000000   (  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 )
UB fit with 40 obs out of 186 (total:186,skipped:0) (21.51%)
    unit cell:
      22(1) 35(2) 55(3)       
      79(5) 88(6) 73(5) 
      V = 40544(3000) 
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 1726746270!
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) 45(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 45(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00200
Make T-vectors: 0.11339
Make unit cell: 0.07445
   UB - matrix:
      -0.000106    0.000727   -0.000202   (  0.000031    0.000025    0.000046 )
       0.000280    0.000148    0.000400   (  0.000015    0.000012    0.000022 )
       0.001134   -0.000195   -0.000109   (  0.000038    0.000031    0.000056 )
   M - matrix:
       0.000002   -0.000001    0.000001   (  0.000001    0.000000    0.000001 )
      -0.000001    0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000001   (  0.000001    0.000000    0.000000 )
UB fit with 9 obs out of 45 (total:45,skipped:0) (20.00%)
    unit cell:
      23(7)   35(8)  40(10)       
      66(20) 117(30) 73(20) 
      V = 20612(8000) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:30 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:30 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: 240 peaks in the peak location table
240 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 13:44:30 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...
229 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 1726746270!
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) 28(all), aP(31, 0)   24.22   34.96   48.64  74.73  83.42  85.27 pr:  39414.24, r:   39414.24
UM TTTSOLUTION  2:   2 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  3:   3 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
UM TTTSOLUTION  4:   4 22(sub) 20(all), aP(31, 0)   16.32   21.93   34.56  83.78  81.03  73.00 pr:  11658.83, r:   11658.83
UM TTTSOLUTION  5:   5 22(sub) 18(all), aP(44, 0)   14.97   33.72   45.55 100.61  92.81  90.33 pr:  22570.96, r:   22570.96
UM TTTSOLUTION  6:   6 21(sub) 18(all), aP(44, 0)   53.73   67.09   87.41  96.54  99.50 100.55 pr: 302133.04, r:  302133.04
Peak table: 229(sub) 229(all)
Best cell:    22 indexed, Niggli aP(31, 0):    24.22    34.96    48.64    74.73    83.42    85.27 prim:  39414.24, red:   39414.24
UM TTTSOLUTION  1:   7 22(sub) 28(all), aP(31, 0)   24.22   34.96   48.64  74.73  83.42  85.27 pr:  39414.24, r:   39414.24
UM TTTSOLUTION  2:   8 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  3:   9 26(sub) 22(all), aP(31, 0)   10.23   30.79   42.74  86.62  83.24  88.61 pr:  13337.46, r:   13337.46
UM TTTSOLUTION  4:  10 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
UM TTTSOLUTION  5:  11 22(sub) 20(all), aP(31, 0)   16.32   21.93   34.56  83.78  81.03  73.00 pr:  11658.83, r:   11658.83
UM TTTSOLUTION  6:  12 22(sub) 18(all), aP(44, 0)   14.97   33.72   45.55 100.61  92.81  90.33 pr:  22570.96, r:   22570.96
UM TTTSOLUTION  7:  13 21(sub) 18(all), aP(44, 0)   53.73   67.09   87.41  96.54  99.50 100.55 pr: 302133.04, r:  302133.04
Peak table: 229(sub) 229(all)
Best cell:    22 indexed, Niggli aP(31, 0):    24.22    34.96    48.64    74.73    83.42    85.27 prim:  39414.24, red:   39414.24
UM TTTSOLUTION  1:  14 22(sub) 28(all), aP(31, 0)   24.22   34.96   48.64  74.73  83.42  85.27 pr:  39414.24, r:   39414.24
UM TTTSOLUTION  2:  15 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  3:  16 26(sub) 22(all), aP(31, 0)   10.23   30.79   42.74  86.62  83.24  88.61 pr:  13337.46, r:   13337.46
UM TTTSOLUTION  4:  17 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
UM TTTSOLUTION  5:  18 22(sub) 20(all), aP(31, 0)   16.32   21.93   34.56  83.78  81.03  73.00 pr:  11658.83, r:   11658.83
UM TTTSOLUTION  6:  19 21(sub) 19(all), aP(44, 0)   16.15   40.06   80.57  93.35  95.01  95.78 pr:  51540.24, r:   51540.24
UM TTTSOLUTION  7:  20 22(sub) 18(all), aP(44, 0)   14.97   33.72   45.55 100.61  92.81  90.33 pr:  22570.96, r:   22570.96
Peak table: 229(sub) 229(all)
Best cell:    22 indexed, Niggli aP(31, 0):    24.22    34.96    48.64    74.73    83.42    85.27 prim:  39414.24, red:   39414.24
UM TTTSOLUTION  1:  21 22(sub) 28(all), aP(31, 0)   24.22   34.96   48.64  74.73  83.42  85.27 pr:  39414.24, r:   39414.24
UM TTTSOLUTION  2:  22 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  3:  23 26(sub) 22(all), aP(31, 0)   10.23   30.79   42.74  86.62  83.24  88.61 pr:  13337.46, r:   13337.46
UM TTTSOLUTION  4:  24 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
UM TTTSOLUTION  5:  25 22(sub) 20(all), aP(31, 0)   16.32   21.93   34.56  83.78  81.03  73.00 pr:  11658.83, r:   11658.83
UM TTTSOLUTION  6:  26 21(sub) 19(all), aP(44, 0)   16.15   40.06   80.57  93.35  95.01  95.78 pr:  51540.24, r:   51540.24
UM TTTSOLUTION  7:  27 22(sub) 18(all), aP(44, 0)   14.97   33.72   45.55 100.61  92.81  90.33 pr:  22570.96, r:   22570.96
Peak table: 229(sub) 229(all)
Best cell:    22 indexed, Niggli aP(31, 0):    24.22    34.96    48.64    74.73    83.42    85.27 prim:  39414.24, red:   39414.24
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 22(sub) 28(all), aP(31, 0)   24.22   34.96   48.64  74.73  83.42  85.27 pr:  39414.24, r:   39414.24
UM TTTSOLUTION  2:  29 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  3:  30 26(sub) 22(all), aP(31, 0)   10.23   30.79   42.74  86.62  83.24  88.61 pr:  13337.46, r:   13337.46
UM TTTSOLUTION  4:  31 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
UM TTTSOLUTION  5:  32 22(sub) 20(all), aP(31, 0)   16.32   21.93   34.56  83.78  81.03  73.00 pr:  11658.83, r:   11658.83
UM TTTSOLUTION  6:  33 21(sub) 19(all), aP(44, 0)   16.15   40.06   80.57  93.35  95.01  95.78 pr:  51540.24, r:   51540.24
UM TTTSOLUTION  7:  34 22(sub) 18(all), aP(44, 0)   14.97   33.72   45.55 100.61  92.81  90.33 pr:  22570.96, r:   22570.96
Peak table: 229(sub) 229(all)
Best cell:    22 indexed, Niggli aP(31, 0):    24.22    34.96    48.64    74.73    83.42    85.27 prim:  39414.24, red:   39414.24
UM TTTSOLUTION  1:  35 22(sub) 28(all), aP(31, 0)   24.22   34.96   48.64  74.73  83.42  85.27 pr:  39414.24, r:   39414.24
UM TTTSOLUTION  2:  36 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  3:  37 26(sub) 22(all), aP(31, 0)   10.23   30.79   42.74  86.62  83.24  88.61 pr:  13337.46, r:   13337.46
UM TTTSOLUTION  4:  38 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
UM TTTSOLUTION  5:  39 22(sub) 20(all), aP(31, 0)   16.32   21.93   34.56  83.78  81.03  73.00 pr:  11658.83, r:   11658.83
UM TTTSOLUTION  6:  40 24(sub) 20(all), aP(44, 0)   15.98   34.21   34.44 106.01  96.66  90.43 pr:  17957.24, r:   17957.24
UM TTTSOLUTION  7:  41 21(sub) 19(all), aP(44, 0)   16.15   40.06   80.57  93.35  95.01  95.78 pr:  51540.24, r:   51540.24
Peak table: 229(sub) 229(all)
Best cell:    22 indexed, Niggli aP(31, 0):    24.22    34.96    48.64    74.73    83.42    85.27 prim:  39414.24, red:   39414.24
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  42 22(sub) 28(all), aP(31, 0)   24.22   34.96   48.64  74.73  83.42  85.27 pr:  39414.24, r:   39414.24
UM TTTSOLUTION  2:  43 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  3:  44 26(sub) 22(all), aP(31, 0)   10.23   30.79   42.74  86.62  83.24  88.61 pr:  13337.46, r:   13337.46
UM TTTSOLUTION  4:  45 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
UM TTTSOLUTION  5:  46 22(sub) 20(all), aP(31, 0)   16.32   21.93   34.56  83.78  81.03  73.00 pr:  11658.83, r:   11658.83
UM TTTSOLUTION  6:  47 24(sub) 20(all), aP(44, 0)   15.98   34.21   34.44 106.01  96.66  90.43 pr:  17957.24, r:   17957.24
UM TTTSOLUTION  7:  48 21(sub) 19(all), aP(44, 0)   16.15   40.06   80.57  93.35  95.01  95.78 pr:  51540.24, r:   51540.24
Peak table: 229(sub) 229(all)
Best cell:    22 indexed, Niggli aP(31, 0):    24.22    34.96    48.64    74.73    83.42    85.27 prim:  39414.24, red:   39414.24
UM TTTSOLUTION  1:  49 22(sub) 28(all), aP(31, 0)   24.22   34.96   48.64  74.73  83.42  85.27 pr:  39414.24, r:   39414.24
UM TTTSOLUTION  2:  50 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  3:  51 26(sub) 22(all), aP(31, 0)   10.23   30.79   42.74  86.62  83.24  88.61 pr:  13337.46, r:   13337.46
UM TTTSOLUTION  4:  52 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
UM TTTSOLUTION  5:  53 22(sub) 20(all), aP(31, 0)   16.32   21.93   34.56  83.78  81.03  73.00 pr:  11658.83, r:   11658.83
UM TTTSOLUTION  6:  54 24(sub) 20(all), aP(44, 0)   15.98   34.21   34.44 106.01  96.66  90.43 pr:  17957.24, r:   17957.24
UM TTTSOLUTION  7:  55 21(sub) 19(all), aP(44, 0)   16.15   40.06   80.57  93.35  95.01  95.78 pr:  51540.24, r:   51540.24
Peak table: 229(sub) 229(all)
Best cell:    22 indexed, Niggli aP(31, 0):    24.22    34.96    48.64    74.73    83.42    85.27 prim:  39414.24, red:   39414.24
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  56 22(sub) 28(all), aP(31, 0)   24.22   34.96   48.64  74.73  83.42  85.27 pr:  39414.24, r:   39414.24
UM TTTSOLUTION  2:  57 31(sub) 27(all), aP(44, 0)   16.28   42.41  106.42  90.33  92.25  99.72 pr:  72373.80, r:   72373.80
UM TTTSOLUTION  3:  58 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  4:  59 26(sub) 22(all), aP(31, 0)   10.23   30.79   42.74  86.62  83.24  88.61 pr:  13337.46, r:   13337.46
UM TTTSOLUTION  5:  60 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
UM TTTSOLUTION  6:  61 24(sub) 20(all), aP(44, 0)   15.98   34.21   34.44 106.01  96.66  90.43 pr:  17957.24, r:   17957.24
Peak table: 229(sub) 229(all)
Best cell:    22 indexed, Niggli aP(31, 0):    24.22    34.96    48.64    74.73    83.42    85.27 prim:  39414.24, red:   39414.24
UM TTTSOLUTION  1:  62 31(sub) 27(all), aP(44, 0)   16.28   42.41  106.42  90.33  92.25  99.72 pr:  72373.80, r:   72373.80
UM TTTSOLUTION  2:  63 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  3:  64 26(sub) 22(all), aP(31, 0)   10.23   30.79   42.74  86.62  83.24  88.61 pr:  13337.46, r:   13337.46
UM TTTSOLUTION  4:  65 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
Peak table: 229(sub) 229(all)
Best cell:    31 indexed, Niggli aP(44, 0):    16.28    42.41   106.42    90.33    92.25    99.72 prim:  72373.80, red:   72373.80
UM TTTSOLUTION  1:  66 31(sub) 27(all), aP(44, 0)   16.28   42.41  106.42  90.33  92.25  99.72 pr:  72373.80, r:   72373.80
UM TTTSOLUTION  2:  67 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  3:  68 26(sub) 22(all), aP(31, 0)   10.23   30.79   42.74  86.62  83.24  88.61 pr:  13337.46, r:   13337.46
UM TTTSOLUTION  4:  69 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
UM TTTSOLUTION  5:  70 22(sub) 20(all), aP(31, 0)   24.15   24.32   87.19  88.44  89.74  63.92 pr:  45958.78, r:   45958.78
Peak table: 229(sub) 229(all)
Best cell:    31 indexed, Niggli aP(44, 0):    16.28    42.41   106.42    90.33    92.25    99.72 prim:  72373.80, red:   72373.80
UM TTTSOLUTION  1:  71 31(sub) 27(all), aP(44, 0)   16.28   42.41  106.42  90.33  92.25  99.72 pr:  72373.80, r:   72373.80
UM TTTSOLUTION  2:  72 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  3:  73 26(sub) 22(all), aP(31, 0)   10.23   30.79   42.74  86.62  83.24  88.61 pr:  13337.46, r:   13337.46
UM TTTSOLUTION  4:  74 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
Peak table: 229(sub) 229(all)
Best cell:    31 indexed, Niggli aP(44, 0):    16.28    42.41   106.42    90.33    92.25    99.72 prim:  72373.80, red:   72373.80
UM TTTSOLUTION  1:  75 31(sub) 27(all), aP(44, 0)   16.28   42.41  106.42  90.33  92.25  99.72 pr:  72373.80, r:   72373.80
UM TTTSOLUTION  2:  76 27(sub) 24(all), aP(31, 0)   70.05   77.02   79.33  81.14  82.41  80.40 pr: 414457.15, r:  414457.15
UM TTTSOLUTION  3:  77 26(sub) 22(all), aP(31, 0)   10.23   30.79   42.74  86.62  83.24  88.61 pr:  13337.46, r:   13337.46
UM TTTSOLUTION  4:  78 25(sub) 21(all), aP(31, 0)   41.43   65.58   71.99  74.46  82.78  77.83 pr: 183724.26, r:  183724.26
UM TTTSOLUTION  5:  79 22(sub) 20(all), aP(31, 0)   24.15   24.32   87.19  88.44  89.74  63.92 pr:  45958.78, r:   45958.78
Peak table: 229(sub) 229(all)
Best cell:    31 indexed, Niggli aP(44, 0):    16.28    42.41   106.42    90.33    92.25    99.72 prim:  72373.80, red:   72373.80
Make subset: 0.00002
Make T-vectors: 0.00677
Make unit cell: 0.15230
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 25 obs out of 229 (total:229,skipped:0) (10.92%)
   UB - matrix:
       0.001108    0.000368   -0.000110   (  0.000031    0.000025    0.000046 )
       0.001015   -0.000041    0.000180   (  0.000015    0.000012    0.000022 )
       0.000438   -0.000473   -0.000105   (  0.000038    0.000031    0.000056 )
   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:
      16.3(4) 44.2(8) 106(3)       
      95(2)   92(2)   101(2) 
      V = 74615(2000) 
UB fit with 25 obs out of 229 (total:229,skipped:0) (10.92%)
   UB - matrix:
       0.001124    0.000356   -0.000099   (  0.000012    0.000010    0.000009 )
       0.001014   -0.000039    0.000180   (  0.000012    0.000010    0.000009 )
       0.000416   -0.000456   -0.000121   (  0.000007    0.000006    0.000005 )
   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:
      16.3(4) 44.2(8) 106(3)       
      95(2)   92(2)   101(2) 
      V = 74615(2000) 
UB fit with 27 obs out of 229 (total:229,skipped:0) (11.79%)
   UB - matrix:
       0.001127    0.000354   -0.000097   (  0.000011    0.000010    0.000009 )
       0.001014   -0.000039    0.000179   (  0.000011    0.000009    0.000009 )
       0.000416   -0.000456   -0.000121   (  0.000006    0.000005    0.000005 )
   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:
      16.3(4) 44.3(7) 107(2)       
      95(2)   92(2)   100(2) 
      V = 75122(2000) 
Primitive unit cell refinement
UB fit with 25 obs out of 229 (total:229,skipped:0) (10.92%)
   UB - matrix:
       0.001124    0.000356   -0.000099   (  0.000012    0.000010    0.000009 )
       0.001014   -0.000039    0.000180   (  0.000012    0.000010    0.000009 )
       0.000416   -0.000456   -0.000121   (  0.000007    0.000006    0.000005 )
   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:
      16.3(4) 44.2(8) 106(3)       
      95(2)   92(2)   101(2) 
      V = 74615(2000) 
   UB - matrix:
       0.001127    0.000354   -0.000097   (  0.000011    0.000010    0.000009 )
       0.001014   -0.000039    0.000179   (  0.000011    0.000009    0.000009 )
       0.000416   -0.000456   -0.000121   (  0.000006    0.000005    0.000005 )
   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 29 obs out of 229 (total:229,skipped:0) (12.66%)
    unit cell:
      16.3(4) 44.3(7) 107(2)       
      95(2)   92(2)   100(2) 
      V = 75122(2000) 
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 1726746271!
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: 0.00209
Make T-vectors: 0.15793
Make unit cell: 0.09026
   UB - matrix:
       0.001127    0.000354   -0.000097   (  0.000011    0.000010    0.000009 )
       0.001014   -0.000039    0.000179   (  0.000011    0.000009    0.000009 )
       0.000416   -0.000456   -0.000121   (  0.000006    0.000005    0.000005 )
   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 1 obs out of 59 (total:59,skipped:0) (1.69%)
    unit cell:
      16.3(4) 44.3(7) 107(2)       
      95(2)   92(2)   100(2) 
      V = 75122(2000) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:31 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:31 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: 275 peaks in the peak location table
275 peak locations are merged to 68 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 68 unindexed peaks to the CrysAlis peak table (68 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:31 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 INFO: Dirax started...
254 peak differences on 15 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 1726746271!
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: 254(sub) 254(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 254(sub) 254(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 21(sub) 25(all), aP(31, 0)   14.83   15.28   17.49  81.94  65.89  81.63 pr:   3565.91, r:    3565.91
UM TTTSOLUTION  2:   2 20(sub) 19(all), mC(28, 2)   15.07  164.25   17.45  89.39  91.71  89.09 pr:  21577.97, r:   43155.95
UM TTTSOLUTION  3:   3 17(sub) 18(all), aP(44, 0)   16.59   20.13   74.07  92.09  92.16  98.30 pr:  24432.80, r:   24432.80
UM TTTSOLUTION  4:   4 17(sub) 17(all), aP(31, 0)   16.02   16.74   71.99  87.95  85.62  81.31 pr:  19020.99, r:   19020.99
UM TTTSOLUTION  5:   5 19(sub) 16(all), aP(31, 0)   18.35   19.50   77.34  89.32  84.75  84.95 pr:  27458.10, r:   27458.10
UM TTTSOLUTION  6:   6 18(sub) 16(all), aP(44, 0)   21.37   41.07   74.49  99.21  93.16  92.29 pr:  64377.26, r:   64377.26
UM TTTSOLUTION  7:   7 17(sub) 14(all), aP(44, 0)   14.64   18.97   28.76 103.50  96.55 109.92 pr:   7138.63, r:    7138.63
Peak table: 254(sub) 254(all)
Best cell:    21 indexed, Niggli aP(31, 0):    14.83    15.28    17.49    81.94    65.89    81.63 prim:   3565.91, red:    3565.91
UM TTTSOLUTION  1:   8 21(sub) 25(all), aP(31, 0)   14.83   15.28   17.49  81.94  65.89  81.63 pr:   3565.91, r:    3565.91
UM TTTSOLUTION  2:   9 20(sub) 19(all), mC(28, 2)   15.07  164.25   17.45  89.39  91.71  89.09 pr:  21577.97, r:   43155.95
UM TTTSOLUTION  3:  10 17(sub) 18(all), aP(44, 0)   16.59   20.13   74.07  92.09  92.16  98.30 pr:  24432.80, r:   24432.80
UM TTTSOLUTION  4:  11 17(sub) 17(all), aP(31, 0)   16.02   16.74   71.99  87.95  85.62  81.31 pr:  19020.99, r:   19020.99
UM TTTSOLUTION  5:  12 19(sub) 16(all), aP(31, 0)   18.35   19.50   77.34  89.32  84.75  84.95 pr:  27458.10, r:   27458.10
UM TTTSOLUTION  6:  13 18(sub) 16(all), aP(44, 0)   21.37   41.07   74.49  99.21  93.16  92.29 pr:  64377.26, r:   64377.26
UM TTTSOLUTION  7:  14 17(sub) 14(all), aP(44, 0)   14.64   18.97   28.76 103.50  96.55 109.92 pr:   7138.63, r:    7138.63
Peak table: 254(sub) 254(all)
Best cell:    21 indexed, Niggli aP(31, 0):    14.83    15.28    17.49    81.94    65.89    81.63 prim:   3565.91, red:    3565.91
UM TTTSOLUTION  1:  15 21(sub) 25(all), aP(31, 0)   14.83   15.28   17.49  81.94  65.89  81.63 pr:   3565.91, r:    3565.91
UM TTTSOLUTION  2:  16 20(sub) 19(all), mC(28, 2)   15.07  164.25   17.45  89.39  91.71  89.09 pr:  21577.97, r:   43155.95
UM TTTSOLUTION  3:  17 17(sub) 18(all), aP(44, 0)   16.59   20.13   74.07  92.09  92.16  98.30 pr:  24432.80, r:   24432.80
UM TTTSOLUTION  4:  18 17(sub) 17(all), aP(31, 0)   16.02   16.74   71.99  87.95  85.62  81.31 pr:  19020.99, r:   19020.99
UM TTTSOLUTION  5:  19 19(sub) 16(all), aP(31, 0)   18.35   19.50   77.34  89.32  84.75  84.95 pr:  27458.10, r:   27458.10
UM TTTSOLUTION  6:  20 18(sub) 16(all), aP(44, 0)   21.37   41.07   74.49  99.21  93.16  92.29 pr:  64377.26, r:   64377.26
UM TTTSOLUTION  7:  21 17(sub) 14(all), aP(44, 0)   14.64   18.97   28.76 103.50  96.55 109.92 pr:   7138.63, r:    7138.63
Peak table: 254(sub) 254(all)
Best cell:    21 indexed, Niggli aP(31, 0):    14.83    15.28    17.49    81.94    65.89    81.63 prim:   3565.91, red:    3565.91
UM TTTSOLUTION  1:  22 21(sub) 25(all), aP(31, 0)   14.83   15.28   17.49  81.94  65.89  81.63 pr:   3565.91, r:    3565.91
UM TTTSOLUTION  2:  23 20(sub) 19(all), mC(28, 2)   15.07  164.25   17.45  89.39  91.71  89.09 pr:  21577.97, r:   43155.95
UM TTTSOLUTION  3:  24 17(sub) 18(all), aP(44, 0)   16.59   20.13   74.07  92.09  92.16  98.30 pr:  24432.80, r:   24432.80
UM TTTSOLUTION  4:  25 19(sub) 16(all), aP(31, 0)   18.35   19.50   77.34  89.32  84.75  84.95 pr:  27458.10, r:   27458.10
UM TTTSOLUTION  5:  26 18(sub) 16(all), aP(44, 0)   21.37   41.07   74.49  99.21  93.16  92.29 pr:  64377.26, r:   64377.26
UM TTTSOLUTION  6:  27 17(sub) 14(all), aP(44, 0)   14.64   18.97   28.76 103.50  96.55 109.92 pr:   7138.63, r:    7138.63
Peak table: 254(sub) 254(all)
Best cell:    21 indexed, Niggli aP(31, 0):    14.83    15.28    17.49    81.94    65.89    81.63 prim:   3565.91, red:    3565.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 21(sub) 25(all), aP(31, 0)   14.83   15.28   17.49  81.94  65.89  81.63 pr:   3565.91, r:    3565.91
UM TTTSOLUTION  2:  29 20(sub) 19(all), mC(28, 2)   15.07  164.25   17.45  89.39  91.71  89.09 pr:  21577.97, r:   43155.95
UM TTTSOLUTION  3:  30 17(sub) 18(all), aP(44, 0)   16.59   20.13   74.07  92.09  92.16  98.30 pr:  24432.80, r:   24432.80
UM TTTSOLUTION  4:  31 19(sub) 16(all), aP(31, 0)   18.35   19.50   77.34  89.32  84.75  84.95 pr:  27458.10, r:   27458.10
UM TTTSOLUTION  5:  32 18(sub) 16(all), aP(44, 0)   21.37   41.07   74.49  99.21  93.16  92.29 pr:  64377.26, r:   64377.26
UM TTTSOLUTION  6:  33 17(sub) 14(all), aP(44, 0)   14.64   18.97   28.76 103.50  96.55 109.92 pr:   7138.63, r:    7138.63
Peak table: 254(sub) 254(all)
Best cell:    21 indexed, Niggli aP(31, 0):    14.83    15.28    17.49    81.94    65.89    81.63 prim:   3565.91, red:    3565.91
UM TTTSOLUTION  1:  34 21(sub) 25(all), aP(31, 0)   14.83   15.28   17.49  81.94  65.89  81.63 pr:   3565.91, r:    3565.91
UM TTTSOLUTION  2:  35 20(sub) 19(all), mC(28, 2)   15.07  164.25   17.45  89.39  91.71  89.09 pr:  21577.97, r:   43155.95
UM TTTSOLUTION  3:  36 17(sub) 18(all), aP(44, 0)   16.59   20.13   74.07  92.09  92.16  98.30 pr:  24432.80, r:   24432.80
UM TTTSOLUTION  4:  37 18(sub) 16(all), aP(44, 0)   21.37   41.07   74.49  99.21  93.16  92.29 pr:  64377.26, r:   64377.26
UM TTTSOLUTION  5:  38 17(sub) 14(all), aP(44, 0)   14.64   18.97   28.76 103.50  96.55 109.92 pr:   7138.63, r:    7138.63
Peak table: 254(sub) 254(all)
Best cell:    21 indexed, Niggli aP(31, 0):    14.83    15.28    17.49    81.94    65.89    81.63 prim:   3565.91, red:    3565.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  39 21(sub) 25(all), aP(31, 0)   14.83   15.28   17.49  81.94  65.89  81.63 pr:   3565.91, r:    3565.91
UM TTTSOLUTION  2:  40 20(sub) 19(all), mC(28, 2)   15.07  164.25   17.45  89.39  91.71  89.09 pr:  21577.97, r:   43155.95
UM TTTSOLUTION  3:  41 17(sub) 18(all), aP(44, 0)   16.59   20.13   74.07  92.09  92.16  98.30 pr:  24432.80, r:   24432.80
UM TTTSOLUTION  4:  42 18(sub) 16(all), aP(44, 0)   21.37   41.07   74.49  99.21  93.16  92.29 pr:  64377.26, r:   64377.26
UM TTTSOLUTION  5:  43 17(sub) 14(all), aP(44, 0)   14.64   18.97   28.76 103.50  96.55 109.92 pr:   7138.63, r:    7138.63
Peak table: 254(sub) 254(all)
Best cell:    21 indexed, Niggli aP(31, 0):    14.83    15.28    17.49    81.94    65.89    81.63 prim:   3565.91, red:    3565.91
UM TTTSOLUTION  1:  44 21(sub) 25(all), aP(31, 0)   14.83   15.28   17.49  81.94  65.89  81.63 pr:   3565.91, r:    3565.91
UM TTTSOLUTION  2:  45 20(sub) 19(all), mC(28, 2)   15.07  164.25   17.45  89.39  91.71  89.09 pr:  21577.97, r:   43155.95
UM TTTSOLUTION  3:  46 17(sub) 18(all), aP(44, 0)   16.59   20.13   74.07  92.09  92.16  98.30 pr:  24432.80, r:   24432.80
UM TTTSOLUTION  4:  47 18(sub) 16(all), aP(44, 0)   21.37   41.07   74.49  99.21  93.16  92.29 pr:  64377.26, r:   64377.26
UM TTTSOLUTION  5:  48 17(sub) 14(all), aP(44, 0)   14.64   18.97   28.76 103.50  96.55 109.92 pr:   7138.63, r:    7138.63
Peak table: 254(sub) 254(all)
Best cell:    21 indexed, Niggli aP(31, 0):    14.83    15.28    17.49    81.94    65.89    81.63 prim:   3565.91, red:    3565.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 21(sub) 25(all), aP(31, 0)   14.83   15.28   17.49  81.94  65.89  81.63 pr:   3565.91, r:    3565.91
UM TTTSOLUTION  2:  50 20(sub) 19(all), mC(28, 2)   15.07  164.25   17.45  89.39  91.71  89.09 pr:  21577.97, r:   43155.95
UM TTTSOLUTION  3:  51 17(sub) 18(all), aP(44, 0)   16.59   20.13   74.07  92.09  92.16  98.30 pr:  24432.80, r:   24432.80
UM TTTSOLUTION  4:  52 18(sub) 16(all), aP(44, 0)   21.37   41.07   74.49  99.21  93.16  92.29 pr:  64377.26, r:   64377.26
UM TTTSOLUTION  5:  53 17(sub) 14(all), aP(44, 0)   14.64   18.97   28.76 103.50  96.55 109.92 pr:   7138.63, r:    7138.63
Peak table: 254(sub) 254(all)
Best cell:    21 indexed, Niggli aP(31, 0):    14.83    15.28    17.49    81.94    65.89    81.63 prim:   3565.91, red:    3565.91
UM TTTSOLUTION  1:  54 21(sub) 25(all), aP(31, 0)   14.83   15.28   17.49  81.94  65.89  81.63 pr:   3565.91, r:    3565.91
UM TTTSOLUTION  2:  55 20(sub) 19(all), mC(28, 2)   15.07  164.25   17.45  89.39  91.71  89.09 pr:  21577.97, r:   43155.95
UM TTTSOLUTION  3:  56 17(sub) 18(all), aP(44, 0)   16.59   20.13   74.07  92.09  92.16  98.30 pr:  24432.80, r:   24432.80
UM TTTSOLUTION  4:  57 18(sub) 16(all), aP(44, 0)   21.37   41.07   74.49  99.21  93.16  92.29 pr:  64377.26, r:   64377.26
UM TTTSOLUTION  5:  58 17(sub) 14(all), aP(44, 0)   14.64   18.97   28.76 103.50  96.55 109.92 pr:   7138.63, r:    7138.63
Peak table: 254(sub) 254(all)
Best cell:    21 indexed, Niggli aP(31, 0):    14.83    15.28    17.49    81.94    65.89    81.63 prim:   3565.91, red:    3565.91
Make subset: 0.00001
Make T-vectors: 0.01708
Make unit cell: 0.10344
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 22 obs out of 254 (total:254,skipped:0) (8.66%)
   UB - matrix:
       0.001362    0.000640    0.000176   (  0.000011    0.000010    0.000009 )
      -0.000406   -0.000870    0.001408   (  0.000011    0.000009    0.000009 )
       0.001205   -0.001269   -0.000692   (  0.000006    0.000005    0.000005 )
   M - matrix:
       0.000003   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      15(1) 17(1) 17(1)       
      87(6) 69(7) 75(7) 
      V = 4153(500) 
UB fit with 22 obs out of 254 (total:254,skipped:0) (8.66%)
   UB - matrix:
       0.001236    0.000513    0.000310   (  0.000097    0.000096    0.000099 )
      -0.000296   -0.000767    0.001298   (  0.000096    0.000095    0.000098 )
       0.001291   -0.001197   -0.000769   (  0.000149    0.000147    0.000152 )
   M - matrix:
       0.000003   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      15(1) 17(1) 17(1)       
      87(6) 69(7) 75(7) 
      V = 4153(500) 
UB fit with 25 obs out of 254 (total:254,skipped:0) (9.84%)
   UB - matrix:
       0.001236    0.000513    0.000310   (  0.000097    0.000096    0.000099 )
      -0.000296   -0.000767    0.001298   (  0.000096    0.000095    0.000098 )
       0.001291   -0.001197   -0.000769   (  0.000149    0.000147    0.000152 )
   M - matrix:
       0.000003   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      15.4(10) 19(1) 19(1)       
      98(5)    76(5) 72(6) 
      V = 5106(500) 
Primitive unit cell refinement
UB fit with 22 obs out of 254 (total:254,skipped:0) (8.66%)
   UB - matrix:
       0.001236    0.000513    0.000310   (  0.000097    0.000096    0.000099 )
      -0.000296   -0.000767    0.001298   (  0.000096    0.000095    0.000098 )
       0.001291   -0.001197   -0.000769   (  0.000149    0.000147    0.000152 )
   M - matrix:
       0.000003   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      15(1) 17(1) 17(1)       
      87(6) 69(7) 75(7) 
      V = 4153(500) 
   UB - matrix:
       0.001212    0.000488    0.000336   (  0.000071    0.000071    0.000074 )
      -0.000110   -0.000582    0.001105   (  0.000059    0.000059    0.000061 )
       0.001319   -0.001169   -0.000799   (  0.000134    0.000134    0.000140 )
   M - matrix:
       0.000003   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 254 (total:254,skipped:0) (9.06%)
    unit cell:
      15.4(10) 19(1) 19(1)       
      98(5)    76(5) 72(6) 
      V = 5106(500) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 68 (total:68,skipped:0) (8.82%)
    unit cell:
      15.4(10) 19(1) 19(1)       
      98(5)    76(5) 72(6) 
      V = 5106(500) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 68 (total:68,skipped:0) (8.82%)
    unit cell:
      15.4(10) 19(1) 19(1)       
      98(5)    76(5) 72(6) 
      V = 5106(500) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 68 (total:68,skipped:0) (8.82%)
    unit cell:
      15.4(10) 19(1) 19(1)       
      98(5)    76(5) 72(6) 
      V = 5106(500) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 16.2%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 45.9%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 10.2%
FINDCENTERHKLSHIFT INFO: indexation on full set 16.2%; starting indexation 16.2%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 68 (total:68,skipped:0) (8.82%)
    unit cell:
      15.4(5) 19.4(8) 19.0(8)       
      98(4)   76(3)   72(4)   
      V = 5106(300) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 68 (total:68,skipped:0) (8.82%)
    unit cell:
      15.4(5) 19.4(8) 19.0(8)       
      98(4)   76(3)   72(4)   
      V = 5106(300) 
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 13:44:31 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:31 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: 289 peaks in the peak location table
289 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 13:44:31 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 INFO: Dirax started...
301 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 1726746271!
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: 301(sub) 301(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 301(sub) 301(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.03775
Make unit cell: 0.05329
Primitive unit cell refinement
UB fit with 27 obs out of 301 (total:301,skipped:0) (8.97%)
   UB - matrix:
       0.001212    0.000488    0.000336   (  0.000069    0.000070    0.000073 )
      -0.000110   -0.000582    0.001105   (  0.000057    0.000057    0.000060 )
       0.001319   -0.001169   -0.000799   (  0.000130    0.000131    0.000137 )
   M - matrix:
       0.000003   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      15.4(9) 19(1) 19(1)       
      98(5)   76(5) 72(6) 
      V = 5106(500) 
   UB - matrix:
      -0.001043    0.000519    0.000315   (  0.000057    0.000060    0.000057 )
       0.000039    0.001028   -0.000510   (  0.000066    0.000070    0.000067 )
      -0.001170   -0.000637   -0.001323   (  0.000152    0.000161    0.000154 )
   M - matrix:
       0.000002    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 27 obs out of 301 (total:301,skipped:0) (8.97%)
    unit cell:
       19(1)  20(1) 21(2)       
      103(6) 121(8) 89(5) 
      V = 6416(700) 
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 1726746271!
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 13(sub) 17(all), aP(31, 0)   12.14   17.01   18.75  79.45  71.68  81.60 pr:   3595.52, r:    3595.52
Peak table: 77(sub) 77(all)
Best cell:    13 indexed, Niggli aP(31, 0):    12.14    17.01    18.75    79.45    71.68    81.60 prim:   3595.52, red:    3595.52
UM TTTSOLUTION  1:   2 16(sub) 21(all), aP(31, 0)    8.79   11.64   20.75  82.14  88.02  88.69 pr:   2100.17, r:    2100.17
UM TTTSOLUTION  2:   3 16(sub) 20(all), aP(31, 0)    7.43   16.54   20.99  77.14  89.17  82.24 pr:   2490.58, r:    2490.58
UM TTTSOLUTION  3:   4 15(sub) 18(all), aP(44, 0)    7.65   16.97   23.47  97.19  92.22  99.75 pr:   2972.53, r:    2972.53
UM TTTSOLUTION  4:   5 13(sub) 16(all), aP(31, 0)    7.27   24.07   35.02  88.37  89.35  83.36 pr:   6086.60, r:    6086.60
UM TTTSOLUTION  5:   6 15(sub) 15(all), aP(31, 0)   15.59   20.34   25.77  78.53  89.36  70.15 pr:   7520.25, r:    7520.25
Peak table: 77(sub) 77(all)
Best cell:    16 indexed, Niggli aP(31, 0):     8.79    11.64    20.75    82.14    88.02    88.69 prim:   2100.17, red:    2100.17
UM TTTSOLUTION  1:   7 16(sub) 21(all), aP(31, 0)    8.79   11.64   20.75  82.14  88.02  88.69 pr:   2100.17, r:    2100.17
UM TTTSOLUTION  2:   8 16(sub) 20(all), aP(31, 0)    7.43   16.54   20.99  77.14  89.17  82.24 pr:   2490.58, r:    2490.58
UM TTTSOLUTION  3:   9 15(sub) 18(all), aP(44, 0)    7.65   16.97   23.47  97.19  92.22  99.75 pr:   2972.53, r:    2972.53
UM TTTSOLUTION  4:  10 17(sub) 18(all), aP(44, 0)   11.79   14.80   21.67  91.00  92.55 105.33 pr:   3641.14, r:    3641.14
UM TTTSOLUTION  5:  11 14(sub) 18(all), aP(44, 0)    7.00   21.11   31.19 104.88  90.56  94.72 pr:   4433.28, r:    4433.28
UM TTTSOLUTION  6:  12 13(sub) 16(all), aP(31, 0)    7.27   24.07   35.02  88.37  89.35  83.36 pr:   6086.60, r:    6086.60
UM TTTSOLUTION  7:  13 15(sub) 15(all), aP(31, 0)   15.59   20.34   25.77  78.53  89.36  70.15 pr:   7520.25, r:    7520.25
Peak table: 77(sub) 77(all)
Best cell:    16 indexed, Niggli aP(31, 0):     8.79    11.64    20.75    82.14    88.02    88.69 prim:   2100.17, red:    2100.17
UM TTTSOLUTION  1:  14 16(sub) 21(all), aP(31, 0)    8.79   11.64   20.75  82.14  88.02  88.69 pr:   2100.17, r:    2100.17
UM TTTSOLUTION  2:  15 16(sub) 20(all), aP(31, 0)    7.43   16.54   20.99  77.14  89.17  82.24 pr:   2490.58, r:    2490.58
UM TTTSOLUTION  3:  16 15(sub) 18(all), aP(44, 0)    7.65   16.97   23.47  97.19  92.22  99.75 pr:   2972.53, r:    2972.53
UM TTTSOLUTION  4:  17 17(sub) 18(all), aP(44, 0)   11.79   14.80   21.67  91.00  92.55 105.33 pr:   3641.14, r:    3641.14
UM TTTSOLUTION  5:  18 14(sub) 18(all), aP(44, 0)    7.00   21.11   31.19 104.88  90.56  94.72 pr:   4433.28, r:    4433.28
UM TTTSOLUTION  6:  19 13(sub) 16(all), aP(31, 0)    7.27   24.07   35.02  88.37  89.35  83.36 pr:   6086.60, r:    6086.60
UM TTTSOLUTION  7:  20 15(sub) 15(all), aP(31, 0)   15.59   20.34   25.77  78.53  89.36  70.15 pr:   7520.25, r:    7520.25
Peak table: 77(sub) 77(all)
Best cell:    16 indexed, Niggli aP(31, 0):     8.79    11.64    20.75    82.14    88.02    88.69 prim:   2100.17, red:    2100.17
UM TTTSOLUTION  1:  21 16(sub) 21(all), aP(31, 0)    8.79   11.64   20.75  82.14  88.02  88.69 pr:   2100.17, r:    2100.17
UM TTTSOLUTION  2:  22 16(sub) 20(all), aP(31, 0)    7.43   16.54   20.99  77.14  89.17  82.24 pr:   2490.58, r:    2490.58
UM TTTSOLUTION  3:  23 15(sub) 18(all), aP(44, 0)    7.65   16.97   23.47  97.19  92.22  99.75 pr:   2972.53, r:    2972.53
UM TTTSOLUTION  4:  24 17(sub) 18(all), aP(44, 0)   11.79   14.80   21.67  91.00  92.55 105.33 pr:   3641.14, r:    3641.14
UM TTTSOLUTION  5:  25 14(sub) 18(all), aP(44, 0)    7.00   21.11   31.19 104.88  90.56  94.72 pr:   4433.28, r:    4433.28
UM TTTSOLUTION  6:  26 13(sub) 16(all), aP(31, 0)    7.27   24.07   35.02  88.37  89.35  83.36 pr:   6086.60, r:    6086.60
UM TTTSOLUTION  7:  27 15(sub) 15(all), aP(31, 0)   15.59   20.34   25.77  78.53  89.36  70.15 pr:   7520.25, r:    7520.25
Peak table: 77(sub) 77(all)
Best cell:    16 indexed, Niggli aP(31, 0):     8.79    11.64    20.75    82.14    88.02    88.69 prim:   2100.17, red:    2100.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 16(sub) 21(all), aP(31, 0)    8.79   11.64   20.75  82.14  88.02  88.69 pr:   2100.17, r:    2100.17
UM TTTSOLUTION  2:  29 16(sub) 20(all), aP(31, 0)    7.43   16.54   20.99  77.14  89.17  82.24 pr:   2490.58, r:    2490.58
UM TTTSOLUTION  3:  30 15(sub) 18(all), aP(44, 0)    7.65   16.97   23.47  97.19  92.22  99.75 pr:   2972.53, r:    2972.53
UM TTTSOLUTION  4:  31 17(sub) 18(all), aP(44, 0)   11.79   14.80   21.67  91.00  92.55 105.33 pr:   3641.14, r:    3641.14
UM TTTSOLUTION  5:  32 14(sub) 18(all), aP(44, 0)    7.00   21.11   31.19 104.88  90.56  94.72 pr:   4433.28, r:    4433.28
UM TTTSOLUTION  6:  33 13(sub) 16(all), aP(31, 0)    7.27   24.07   35.02  88.37  89.35  83.36 pr:   6086.60, r:    6086.60
UM TTTSOLUTION  7:  34 15(sub) 15(all), aP(31, 0)   15.59   20.34   25.77  78.53  89.36  70.15 pr:   7520.25, r:    7520.25
Peak table: 77(sub) 77(all)
Best cell:    16 indexed, Niggli aP(31, 0):     8.79    11.64    20.75    82.14    88.02    88.69 prim:   2100.17, red:    2100.17
UM TTTSOLUTION  1:  35 16(sub) 21(all), aP(31, 0)    8.79   11.64   20.75  82.14  88.02  88.69 pr:   2100.17, r:    2100.17
UM TTTSOLUTION  2:  36 16(sub) 20(all), aP(31, 0)    7.43   16.54   20.99  77.14  89.17  82.24 pr:   2490.58, r:    2490.58
UM TTTSOLUTION  3:  37 15(sub) 18(all), aP(44, 0)    7.65   16.97   23.47  97.19  92.22  99.75 pr:   2972.53, r:    2972.53
UM TTTSOLUTION  4:  38 17(sub) 18(all), aP(44, 0)   11.79   14.80   21.67  91.00  92.55 105.33 pr:   3641.14, r:    3641.14
UM TTTSOLUTION  5:  39 14(sub) 18(all), aP(44, 0)    7.00   21.11   31.19 104.88  90.56  94.72 pr:   4433.28, r:    4433.28
UM TTTSOLUTION  6:  40 13(sub) 16(all), aP(31, 0)    7.27   24.07   35.02  88.37  89.35  83.36 pr:   6086.60, r:    6086.60
UM TTTSOLUTION  7:  41 15(sub) 15(all), aP(31, 0)   15.59   20.34   25.77  78.53  89.36  70.15 pr:   7520.25, r:    7520.25
Peak table: 77(sub) 77(all)
Best cell:    16 indexed, Niggli aP(31, 0):     8.79    11.64    20.75    82.14    88.02    88.69 prim:   2100.17, red:    2100.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  42 16(sub) 21(all), aP(31, 0)    8.79   11.64   20.75  82.14  88.02  88.69 pr:   2100.17, r:    2100.17
UM TTTSOLUTION  2:  43 16(sub) 20(all), aP(31, 0)    7.43   16.54   20.99  77.14  89.17  82.24 pr:   2490.58, r:    2490.58
UM TTTSOLUTION  3:  44 17(sub) 18(all), aP(44, 0)   11.79   14.80   21.67  91.00  92.55 105.33 pr:   3641.14, r:    3641.14
UM TTTSOLUTION  4:  45 15(sub) 15(all), aP(31, 0)    7.18   10.22   13.43  72.18  88.83  88.73 pr:    938.11, r:     938.11
UM TTTSOLUTION  5:  46 15(sub) 15(all), aP(31, 0)   15.59   20.34   25.77  78.53  89.36  70.15 pr:   7520.25, r:    7520.25
UM TTTSOLUTION  6:  47 15(sub) 13(all), aP(31, 0)    6.77   15.71   16.91  80.59  82.86  89.33 pr:   1759.52, r:    1759.52
Peak table: 77(sub) 77(all)
Best cell:    16 indexed, Niggli aP(31, 0):     8.79    11.64    20.75    82.14    88.02    88.69 prim:   2100.17, red:    2100.17
UM TTTSOLUTION  1:  48 16(sub) 21(all), aP(31, 0)    8.79   11.64   20.75  82.14  88.02  88.69 pr:   2100.17, r:    2100.17
UM TTTSOLUTION  2:  49 16(sub) 20(all), aP(31, 0)    7.43   16.54   20.99  77.14  89.17  82.24 pr:   2490.58, r:    2490.58
UM TTTSOLUTION  3:  50 17(sub) 18(all), aP(44, 0)   11.79   14.80   21.67  91.00  92.55 105.33 pr:   3641.14, r:    3641.14
UM TTTSOLUTION  4:  51 15(sub) 15(all), aP(31, 0)    7.18   10.22   13.43  72.18  88.83  88.73 pr:    938.11, r:     938.11
UM TTTSOLUTION  5:  52 15(sub) 15(all), aP(31, 0)   15.59   20.34   25.77  78.53  89.36  70.15 pr:   7520.25, r:    7520.25
UM TTTSOLUTION  6:  53 15(sub) 13(all), aP(31, 0)    6.77   15.71   16.91  80.59  82.86  89.33 pr:   1759.52, r:    1759.52
Peak table: 77(sub) 77(all)
Best cell:    16 indexed, Niggli aP(31, 0):     8.79    11.64    20.75    82.14    88.02    88.69 prim:   2100.17, red:    2100.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  54 16(sub) 21(all), aP(31, 0)    8.79   11.64   20.75  82.14  88.02  88.69 pr:   2100.17, r:    2100.17
UM TTTSOLUTION  2:  55 16(sub) 20(all), aP(31, 0)    7.43   16.54   20.99  77.14  89.17  82.24 pr:   2490.58, r:    2490.58
UM TTTSOLUTION  3:  56 17(sub) 18(all), aP(44, 0)   11.79   14.80   21.67  91.00  92.55 105.33 pr:   3641.14, r:    3641.14
UM TTTSOLUTION  4:  57 15(sub) 15(all), aP(31, 0)    7.18   10.22   13.43  72.18  88.83  88.73 pr:    938.11, r:     938.11
UM TTTSOLUTION  5:  58 15(sub) 15(all), aP(31, 0)   15.59   20.34   25.77  78.53  89.36  70.15 pr:   7520.25, r:    7520.25
UM TTTSOLUTION  6:  59 15(sub) 13(all), aP(31, 0)    6.77   15.71   16.91  80.59  82.86  89.33 pr:   1759.52, r:    1759.52
Peak table: 77(sub) 77(all)
Best cell:    16 indexed, Niggli aP(31, 0):     8.79    11.64    20.75    82.14    88.02    88.69 prim:   2100.17, red:    2100.17
UM TTTSOLUTION  1:  60 16(sub) 21(all), aP(31, 0)    8.79   11.64   20.75  82.14  88.02  88.69 pr:   2100.17, r:    2100.17
UM TTTSOLUTION  2:  61 16(sub) 20(all), aP(31, 0)    7.43   16.54   20.99  77.14  89.17  82.24 pr:   2490.58, r:    2490.58
UM TTTSOLUTION  3:  62 17(sub) 18(all), aP(44, 0)   11.79   14.80   21.67  91.00  92.55 105.33 pr:   3641.14, r:    3641.14
UM TTTSOLUTION  4:  63 15(sub) 15(all), aP(31, 0)    7.18   10.22   13.43  72.18  88.83  88.73 pr:    938.11, r:     938.11
UM TTTSOLUTION  5:  64 15(sub) 15(all), aP(31, 0)   15.59   20.34   25.77  78.53  89.36  70.15 pr:   7520.25, r:    7520.25
UM TTTSOLUTION  6:  65 15(sub) 13(all), aP(31, 0)    6.77   15.71   16.91  80.59  82.86  89.33 pr:   1759.52, r:    1759.52
Peak table: 77(sub) 77(all)
Best cell:    16 indexed, Niggli aP(31, 0):     8.79    11.64    20.75    82.14    88.02    88.69 prim:   2100.17, red:    2100.17
Make subset: 0.00000
Make T-vectors: 0.00248
Make unit cell: 0.09963
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 21 obs out of 77 (total:77,skipped:0) (27.27%)
   UB - matrix:
       0.000957   -0.001047    0.001051   (  0.000057    0.000060    0.000057 )
      -0.001439    0.001414    0.000614   (  0.000066    0.000070    0.000067 )
      -0.002277   -0.001284    0.000102   (  0.000152    0.000161    0.000154 )
   M - matrix:
       0.000008    0.000000   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.0(6) 12.1(7) 20.8(7)       
      82(4)   88(4)   92(5)   
      V = 2219(200) 
UB fit with 21 obs out of 77 (total:77,skipped:0) (27.27%)
   UB - matrix:
       0.000915   -0.001010    0.001049   (  0.000075    0.000075    0.000003 )
      -0.001354    0.001330    0.000618   (  0.000162    0.000162    0.000006 )
      -0.002281   -0.001275    0.000101   (  0.000199    0.000199    0.000007 )
   M - matrix:
       0.000008    0.000000   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.0(6) 12.1(7) 20.8(7)       
      82(4)   88(4)   92(5)   
      V = 2219(200) 
UB fit with 21 obs out of 77 (total:77,skipped:0) (27.27%)
   UB - matrix:
       0.000915   -0.001010    0.001049   (  0.000075    0.000075    0.000003 )
      -0.001354    0.001330    0.000618   (  0.000162    0.000162    0.000006 )
      -0.002281   -0.001275    0.000101   (  0.000199    0.000199    0.000007 )
   M - matrix:
       0.000008    0.000000   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.0(6) 12.1(7) 20.8(7)       
      82(4)   88(4)   92(5)   
      V = 2219(200) 
Primitive unit cell refinement
UB fit with 21 obs out of 77 (total:77,skipped:0) (27.27%)
   UB - matrix:
       0.000915   -0.001010    0.001049   (  0.000075    0.000075    0.000003 )
      -0.001354    0.001330    0.000618   (  0.000162    0.000162    0.000006 )
      -0.002281   -0.001275    0.000101   (  0.000199    0.000199    0.000007 )
   M - matrix:
       0.000008    0.000000   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000004   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.0(6) 12.1(7) 20.8(7)       
      82(4)   88(4)   92(5)   
      V = 2219(200) 
   UB - matrix:
      -0.000915    0.001010    0.001049   (  0.000075    0.000075    0.000003 )
       0.001354   -0.001330    0.000618   (  0.000162    0.000162    0.000006 )
       0.002281    0.001275    0.000101   (  0.000199    0.000199    0.000007 )
   M - matrix:
       0.000008    0.000000    0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000004    0.000000   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 77 (total:77,skipped:0) (27.27%)
    unit cell:
       9.0(6) 12.1(7) 20.8(7)       
      98(4)   92(4)   92(5)   
      V = 2219(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 13:44:32 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:32 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: 344 peaks in the peak location table
344 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 13:44:32 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 INFO: Dirax started...
358 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 1726746272!
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: 358(sub) 358(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 358(sub) 358(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.05126
Make unit cell: 0.06125
Primitive unit cell refinement
UB fit with 24 obs out of 358 (total:358,skipped:0) (6.70%)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
? illegal lattice constant (pCalcLatticeODX_CRY case ODX_CRY_CALCLATTICE_METRIC)
UB fit with 24 obs out of 358 (total:358,skipped:0) (6.70%)
    unit cell:
      2219(4) 4924(10) 3131(2)       
        98(4)   92(4)    92(5) 
      V = 0(200) 
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 1726746272!
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 24(sub) 28(all), aP(44, 0)   12.59   13.40   13.51  98.32 105.51 114.75 pr:   1906.99, r:    1906.99
UM TTTSOLUTION  2:   2 21(sub) 27(all), aP(31, 0)   12.72   13.21   15.42  75.41  67.57  70.51 pr:   2234.20, r:    2234.20
UM TTTSOLUTION  3:   3 22(sub) 24(all), aP(31, 0)   11.82   15.47   17.26  67.53  71.48  70.34 pr:   2679.92, r:    2679.92
UM TTTSOLUTION  4:   4 18(sub) 21(all), aP(44, 0)   15.87   16.70   17.23  98.96  99.77  92.31 pr:   4433.10, r:    4433.10
Peak table: 90(sub) 90(all)
Best cell:    24 indexed, Niggli aP(44, 0):    12.59    13.40    13.51    98.32   105.51   114.75 prim:   1906.99, red:    1906.99
UM TTTSOLUTION  1:   5 24(sub) 28(all), aP(44, 0)   12.59   13.40   13.51  98.32 105.51 114.75 pr:   1906.99, r:    1906.99
UM TTTSOLUTION  2:   6 24(sub) 28(all), aP(44, 0)   11.91   14.86   14.91 114.79 105.34 101.00 pr:   2168.88, r:    2168.88
UM TTTSOLUTION  3:   7 22(sub) 24(all), aP(31, 0)   11.82   15.47   17.26  67.53  71.48  70.34 pr:   2679.92, r:    2679.92
UM TTTSOLUTION  4:   8 18(sub) 21(all), aP(44, 0)   15.87   16.70   17.23  98.96  99.77  92.31 pr:   4433.10, r:    4433.10
UM TTTSOLUTION  5:   9 18(sub) 20(all), aP(44, 0)   14.04   15.21   17.97 101.85  91.67  99.78 pr:   3690.39, r:    3690.39
UM TTTSOLUTION  6:  10 17(sub) 19(all), aP(44, 0)   12.70   15.36   19.18  97.90 105.01 108.88 pr:   3318.51, r:    3318.51
UM TTTSOLUTION  7:  11 17(sub) 19(all), aP(31, 0)   15.08   18.15   29.61  81.68  83.17  68.49 pr:   7443.00, r:    7443.00
Peak table: 90(sub) 90(all)
Best cell:    24 indexed, Niggli aP(44, 0):    12.59    13.40    13.51    98.32   105.51   114.75 prim:   1906.99, red:    1906.99
UM TTTSOLUTION  1:  12 24(sub) 28(all), aP(44, 0)   12.59   13.40   13.51  98.32 105.51 114.75 pr:   1906.99, r:    1906.99
UM TTTSOLUTION  2:  13 24(sub) 28(all), aP(44, 0)   11.91   14.86   14.91 114.79 105.34 101.00 pr:   2168.88, r:    2168.88
UM TTTSOLUTION  3:  14 22(sub) 24(all), aP(31, 0)   11.82   15.47   17.26  67.53  71.48  70.34 pr:   2679.92, r:    2679.92
UM TTTSOLUTION  4:  15 18(sub) 21(all), aP(44, 0)   15.87   16.70   17.23  98.96  99.77  92.31 pr:   4433.10, r:    4433.10
UM TTTSOLUTION  5:  16 18(sub) 20(all), aP(44, 0)   14.04   15.21   17.97 101.85  91.67  99.78 pr:   3690.39, r:    3690.39
UM TTTSOLUTION  6:  17 17(sub) 19(all), aP(44, 0)   12.70   15.36   19.18  97.90 105.01 108.88 pr:   3318.51, r:    3318.51
UM TTTSOLUTION  7:  18 17(sub) 19(all), aP(31, 0)   15.08   18.15   29.61  81.68  83.17  68.49 pr:   7443.00, r:    7443.00
Peak table: 90(sub) 90(all)
Best cell:    24 indexed, Niggli aP(44, 0):    12.59    13.40    13.51    98.32   105.51   114.75 prim:   1906.99, red:    1906.99
UM TTTSOLUTION  1:  19 24(sub) 28(all), aP(44, 0)   12.59   13.40   13.51  98.32 105.51 114.75 pr:   1906.99, r:    1906.99
UM TTTSOLUTION  2:  20 24(sub) 28(all), aP(44, 0)   11.91   14.86   14.91 114.79 105.34 101.00 pr:   2168.88, r:    2168.88
UM TTTSOLUTION  3:  21 22(sub) 24(all), aP(31, 0)   11.82   15.47   17.26  67.53  71.48  70.34 pr:   2679.92, r:    2679.92
UM TTTSOLUTION  4:  22 18(sub) 21(all), aP(44, 0)   15.87   16.70   17.23  98.96  99.77  92.31 pr:   4433.10, r:    4433.10
UM TTTSOLUTION  5:  23 18(sub) 20(all), aP(44, 0)   14.04   15.21   17.97 101.85  91.67  99.78 pr:   3690.39, r:    3690.39
UM TTTSOLUTION  6:  24 17(sub) 19(all), aP(44, 0)   12.70   15.36   19.18  97.90 105.01 108.88 pr:   3318.51, r:    3318.51
UM TTTSOLUTION  7:  25 17(sub) 19(all), aP(31, 0)   15.08   18.15   29.61  81.68  83.17  68.49 pr:   7443.00, r:    7443.00
Peak table: 90(sub) 90(all)
Best cell:    24 indexed, Niggli aP(44, 0):    12.59    13.40    13.51    98.32   105.51   114.75 prim:   1906.99, red:    1906.99
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 24(sub) 28(all), aP(44, 0)   12.59   13.40   13.51  98.32 105.51 114.75 pr:   1906.99, r:    1906.99
UM TTTSOLUTION  2:  27 24(sub) 28(all), aP(44, 0)   11.91   14.86   14.91 114.79 105.34 101.00 pr:   2168.88, r:    2168.88
UM TTTSOLUTION  3:  28 22(sub) 24(all), aP(31, 0)   11.82   15.47   17.26  67.53  71.48  70.34 pr:   2679.92, r:    2679.92
UM TTTSOLUTION  4:  29 18(sub) 21(all), aP(44, 0)   15.87   16.70   17.23  98.96  99.77  92.31 pr:   4433.10, r:    4433.10
UM TTTSOLUTION  5:  30 18(sub) 20(all), aP(44, 0)   14.04   15.21   17.97 101.85  91.67  99.78 pr:   3690.39, r:    3690.39
UM TTTSOLUTION  6:  31 17(sub) 19(all), aP(44, 0)   12.70   15.36   19.18  97.90 105.01 108.88 pr:   3318.51, r:    3318.51
UM TTTSOLUTION  7:  32 17(sub) 19(all), aP(31, 0)   15.08   18.15   29.61  81.68  83.17  68.49 pr:   7443.00, r:    7443.00
Peak table: 90(sub) 90(all)
Best cell:    24 indexed, Niggli aP(44, 0):    12.59    13.40    13.51    98.32   105.51   114.75 prim:   1906.99, red:    1906.99
UM TTTSOLUTION  1:  33 24(sub) 28(all), aP(44, 0)   12.59   13.40   13.51  98.32 105.51 114.75 pr:   1906.99, r:    1906.99
UM TTTSOLUTION  2:  34 24(sub) 28(all), aP(44, 0)   11.91   14.86   14.91 114.79 105.34 101.00 pr:   2168.88, r:    2168.88
UM TTTSOLUTION  3:  35 22(sub) 24(all), aP(31, 0)   11.82   15.47   17.26  67.53  71.48  70.34 pr:   2679.92, r:    2679.92
UM TTTSOLUTION  4:  36 18(sub) 21(all), aP(44, 0)   15.87   16.70   17.23  98.96  99.77  92.31 pr:   4433.10, r:    4433.10
UM TTTSOLUTION  5:  37 18(sub) 20(all), aP(44, 0)   14.04   15.21   17.97 101.85  91.67  99.78 pr:   3690.39, r:    3690.39
UM TTTSOLUTION  6:  38 17(sub) 19(all), aP(44, 0)   12.70   15.36   19.18  97.90 105.01 108.88 pr:   3318.51, r:    3318.51
UM TTTSOLUTION  7:  39 17(sub) 19(all), aP(31, 0)   15.08   18.15   29.61  81.68  83.17  68.49 pr:   7443.00, r:    7443.00
Peak table: 90(sub) 90(all)
Best cell:    24 indexed, Niggli aP(44, 0):    12.59    13.40    13.51    98.32   105.51   114.75 prim:   1906.99, red:    1906.99
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 24(sub) 28(all), aP(44, 0)   12.59   13.40   13.51  98.32 105.51 114.75 pr:   1906.99, r:    1906.99
UM TTTSOLUTION  2:  41 24(sub) 28(all), aP(44, 0)   11.91   14.86   14.91 114.79 105.34 101.00 pr:   2168.88, r:    2168.88
UM TTTSOLUTION  3:  42 22(sub) 24(all), aP(31, 0)   11.82   15.47   17.26  67.53  71.48  70.34 pr:   2679.92, r:    2679.92
UM TTTSOLUTION  4:  43 18(sub) 21(all), aP(44, 0)   15.87   16.70   17.23  98.96  99.77  92.31 pr:   4433.10, r:    4433.10
UM TTTSOLUTION  5:  44 18(sub) 20(all), aP(44, 0)   14.04   15.21   17.97 101.85  91.67  99.78 pr:   3690.39, r:    3690.39
UM TTTSOLUTION  6:  45 17(sub) 19(all), aP(44, 0)   12.70   15.36   19.18  97.90 105.01 108.88 pr:   3318.51, r:    3318.51
UM TTTSOLUTION  7:  46 17(sub) 19(all), aP(31, 0)   15.08   18.15   29.61  81.68  83.17  68.49 pr:   7443.00, r:    7443.00
Peak table: 90(sub) 90(all)
Best cell:    24 indexed, Niggli aP(44, 0):    12.59    13.40    13.51    98.32   105.51   114.75 prim:   1906.99, red:    1906.99
UM TTTSOLUTION  1:  47 24(sub) 28(all), aP(44, 0)   12.59   13.40   13.51  98.32 105.51 114.75 pr:   1906.99, r:    1906.99
UM TTTSOLUTION  2:  48 24(sub) 28(all), aP(44, 0)   11.91   14.86   14.91 114.79 105.34 101.00 pr:   2168.88, r:    2168.88
UM TTTSOLUTION  3:  49 22(sub) 24(all), aP(31, 0)   11.82   15.47   17.26  67.53  71.48  70.34 pr:   2679.92, r:    2679.92
UM TTTSOLUTION  4:  50 18(sub) 21(all), aP(44, 0)   15.87   16.70   17.23  98.96  99.77  92.31 pr:   4433.10, r:    4433.10
UM TTTSOLUTION  5:  51 18(sub) 20(all), aP(44, 0)   14.04   15.21   17.97 101.85  91.67  99.78 pr:   3690.39, r:    3690.39
UM TTTSOLUTION  6:  52 17(sub) 19(all), aP(44, 0)   12.70   15.36   19.18  97.90 105.01 108.88 pr:   3318.51, r:    3318.51
UM TTTSOLUTION  7:  53 17(sub) 19(all), aP(31, 0)   15.08   18.15   29.61  81.68  83.17  68.49 pr:   7443.00, r:    7443.00
Peak table: 90(sub) 90(all)
Best cell:    24 indexed, Niggli aP(44, 0):    12.59    13.40    13.51    98.32   105.51   114.75 prim:   1906.99, red:    1906.99
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  54 24(sub) 28(all), aP(44, 0)   12.59   13.40   13.51  98.32 105.51 114.75 pr:   1906.99, r:    1906.99
UM TTTSOLUTION  2:  55 24(sub) 28(all), aP(44, 0)   11.91   14.86   14.91 114.79 105.34 101.00 pr:   2168.88, r:    2168.88
UM TTTSOLUTION  3:  56 22(sub) 24(all), aP(31, 0)   11.82   15.47   17.26  67.53  71.48  70.34 pr:   2679.92, r:    2679.92
UM TTTSOLUTION  4:  57 18(sub) 21(all), aP(44, 0)   15.87   16.70   17.23  98.96  99.77  92.31 pr:   4433.10, r:    4433.10
UM TTTSOLUTION  5:  58 18(sub) 20(all), aP(44, 0)   14.04   15.21   17.97 101.85  91.67  99.78 pr:   3690.39, r:    3690.39
UM TTTSOLUTION  6:  59 17(sub) 19(all), aP(44, 0)   12.70   15.36   19.18  97.90 105.01 108.88 pr:   3318.51, r:    3318.51
UM TTTSOLUTION  7:  60 17(sub) 19(all), aP(31, 0)   15.08   18.15   29.61  81.68  83.17  68.49 pr:   7443.00, r:    7443.00
Peak table: 90(sub) 90(all)
Best cell:    24 indexed, Niggli aP(44, 0):    12.59    13.40    13.51    98.32   105.51   114.75 prim:   1906.99, red:    1906.99
UM TTTSOLUTION  1:  61 24(sub) 28(all), aP(44, 0)   12.59   13.40   13.51  98.32 105.51 114.75 pr:   1906.99, r:    1906.99
UM TTTSOLUTION  2:  62 24(sub) 28(all), aP(44, 0)   11.91   14.86   14.91 114.79 105.34 101.00 pr:   2168.88, r:    2168.88
UM TTTSOLUTION  3:  63 22(sub) 24(all), aP(31, 0)   11.82   15.47   17.26  67.53  71.48  70.34 pr:   2679.92, r:    2679.92
UM TTTSOLUTION  4:  64 18(sub) 21(all), aP(44, 0)   15.87   16.70   17.23  98.96  99.77  92.31 pr:   4433.10, r:    4433.10
UM TTTSOLUTION  5:  65 18(sub) 20(all), aP(44, 0)   14.04   15.21   17.97 101.85  91.67  99.78 pr:   3690.39, r:    3690.39
UM TTTSOLUTION  6:  66 17(sub) 19(all), aP(44, 0)   12.70   15.36   19.18  97.90 105.01 108.88 pr:   3318.51, r:    3318.51
UM TTTSOLUTION  7:  67 17(sub) 19(all), aP(31, 0)   15.08   18.15   29.61  81.68  83.17  68.49 pr:   7443.00, r:    7443.00
Peak table: 90(sub) 90(all)
Best cell:    24 indexed, Niggli aP(44, 0):    12.59    13.40    13.51    98.32   105.51   114.75 prim:   1906.99, red:    1906.99
Make subset: 0.00000
Make T-vectors: 0.00263
Make unit cell: 0.08861
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 28 obs out of 90 (total:90,skipped:0) (31.11%)
   UB - matrix:
      -0.001113   -0.001233    0.001011   (  0.000075    0.000075    0.000003 )
      -0.000637    0.001455    0.000598   (  0.000162    0.000162    0.000006 )
      -0.001979   -0.001008   -0.001639   (  0.000199    0.000199    0.000007 )
   M - matrix:
       0.000006    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      12.9(7)  14.4(7)  13.3(5)       
      93(4)   107(4)   118(5)   
      V = 2037(130) 
UB fit with 28 obs out of 90 (total:90,skipped:0) (31.11%)
   UB - matrix:
      -0.001120   -0.001317    0.001013   (  0.000006    0.000096    0.000003 )
      -0.000655    0.001252    0.000602   (  0.000007    0.000116    0.000004 )
      -0.001969   -0.000901   -0.001640   (  0.000010    0.000172    0.000006 )
   M - matrix:
       0.000006    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      12.9(7)  14.4(7)  13.3(5)       
      93(4)   107(4)   118(5)   
      V = 2037(130) 
UB fit with 28 obs out of 90 (total:90,skipped:0) (31.11%)
   UB - matrix:
      -0.001120   -0.001317    0.001013   (  0.000006    0.000096    0.000003 )
      -0.000655    0.001252    0.000602   (  0.000007    0.000116    0.000004 )
      -0.001969   -0.000901   -0.001640   (  0.000010    0.000172    0.000006 )
   M - matrix:
       0.000006    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      12.9(7)  14.4(7)  13.3(5)       
      93(4)   107(4)   118(5)   
      V = 2037(130) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 28 obs out of 90 (total:90,skipped:0) (31.11%)
   UB - matrix:
      -0.001120   -0.001317    0.001013   (  0.000006    0.000096    0.000003 )
      -0.000655    0.001252    0.000602   (  0.000007    0.000116    0.000004 )
      -0.001969   -0.000901   -0.001640   (  0.000010    0.000172    0.000006 )
   M - matrix:
       0.000006    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      12.9(7)  14.4(7)  13.3(5)       
      93(4)   107(4)   118(5)   
      V = 2037(130) 
   UB - matrix:
       0.000215   -0.001013   -0.001336   (  0.000093    0.000003    0.000097 )
      -0.001935   -0.000602    0.001283   (  0.000108    0.000004    0.000113 )
      -0.000993    0.001639   -0.000984   (  0.000136    0.000005    0.000142 )
   M - matrix:
       0.000005   -0.000001   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001    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 27 obs out of 90 (total:90,skipped:0) (30.00%)
    unit cell:
      13.0(6) 13.4(7) 13.8(7)       
      70(5)   63(5)   74(4)   
      V = 1994(160) 
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 13:44:32 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:33 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: 395 peaks in the peak location table
395 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 13:44:33 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...
415 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 1726746273!
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: 415(sub) 415(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 415(sub) 415(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.06274
Make unit cell: 0.05835
Primitive unit cell refinement
UB fit with 43 obs out of 415 (total:415,skipped:0) (10.36%)
   UB - matrix:
      -0.001120   -0.001317    0.001013   (  0.000093    0.000003    0.000097 )
      -0.000655    0.001252    0.000602   (  0.000108    0.000004    0.000113 )
      -0.001969   -0.000901   -0.001640   (  0.000136    0.000005    0.000142 )
   M - matrix:
       0.000006    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000000    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      12.9(4)  15.7(5)  13.3(4)       
      86(3)   110(3)   118(3)   
      V = 2216(80) 
   UB - matrix:
       0.000219   -0.001012   -0.001341   (  0.000055    0.000002    0.000057 )
      -0.001751   -0.000611    0.001080   (  0.000058    0.000002    0.000060 )
      -0.001262    0.001647   -0.000695   (  0.000096    0.000004    0.000099 )
   M - matrix:
       0.000005   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 39 obs out of 415 (total:415,skipped:0) (9.40%)
    unit cell:
      13.0(4) 13.3(4) 14.7(5)       
      77(3)   68(3)   70(3)   
      V = 2191(110) 
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 1726746273!
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)!
UM TTTSOLUTION  1:   1 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
Peak table: 105(sub) 105(all)
Best cell:    18 indexed, Niggli aP(44, 0):    13.20    18.54    23.14    94.18   106.08    98.71 prim:   5342.17, red:    5342.17
UM TTTSOLUTION  1:   2 13(sub) 22(all), aP(44, 0)   16.34   17.73   26.28 104.30 104.80  93.33 pr:   7071.68, r:    7071.68
UM TTTSOLUTION  2:   3 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
Peak table: 105(sub) 105(all)
Best cell:    13 indexed, Niggli aP(44, 0):    16.34    17.73    26.28   104.30   104.80    93.33 prim:   7071.68, red:    7071.68
UM TTTSOLUTION  1:   4 13(sub) 22(all), aP(44, 0)   16.34   17.73   26.28 104.30 104.80  93.33 pr:   7071.68, r:    7071.68
UM TTTSOLUTION  2:   5 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
Peak table: 105(sub) 105(all)
Best cell:    13 indexed, Niggli aP(44, 0):    16.34    17.73    26.28   104.30   104.80    93.33 prim:   7071.68, red:    7071.68
UM TTTSOLUTION  1:   6 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  2:   7 13(sub) 14(all), aP(44, 0)    5.68    6.97    8.22 104.73 109.51 100.09 pr:    284.14, r:     284.14
UM TTTSOLUTION  3:   8 14(sub) 13(all), aP(31, 0)    9.55   11.15   11.30  71.87  80.97  72.46 pr:   1088.72, r:    1088.72
Peak table: 105(sub) 105(all)
Best cell:    18 indexed, Niggli aP(44, 0):    13.20    18.54    23.14    94.18   106.08    98.71 prim:   5342.17, red:    5342.17
UM TTTSOLUTION  1:   9 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  2:  10 14(sub) 13(all), aP(31, 0)    9.55   11.15   11.30  71.87  80.97  72.46 pr:   1088.72, r:    1088.72
UM TTTSOLUTION  3:  11 14(sub) 13(all), aP(31, 0)   18.68   20.70   26.43  86.11  87.64  88.18 pr:  10188.22, r:   10188.22
Peak table: 105(sub) 105(all)
Best cell:    18 indexed, Niggli aP(44, 0):    13.20    18.54    23.14    94.18   106.08    98.71 prim:   5342.17, red:    5342.17
UM TTTSOLUTION  1:  12 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  2:  13 13(sub) 14(all), aP(44, 0)    5.68    6.97    8.22 104.73 109.51 100.09 pr:    284.14, r:     284.14
UM TTTSOLUTION  3:  14 14(sub) 13(all), aP(31, 0)    9.55   11.15   11.30  71.87  80.97  72.46 pr:   1088.72, r:    1088.72
UM TTTSOLUTION  4:  15 14(sub) 13(all), aP(31, 0)   18.68   20.70   26.43  86.11  87.64  88.18 pr:  10188.22, r:   10188.22
Peak table: 105(sub) 105(all)
Best cell:    18 indexed, Niggli aP(44, 0):    13.20    18.54    23.14    94.18   106.08    98.71 prim:   5342.17, red:    5342.17
UM TTTSOLUTION  1:  16 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  2:  17 13(sub) 14(all), aP(44, 0)    5.68    6.97    8.22 104.73 109.51 100.09 pr:    284.14, r:     284.14
UM TTTSOLUTION  3:  18 14(sub) 13(all), aP(31, 0)    9.55   11.15   11.30  71.87  80.97  72.46 pr:   1088.72, r:    1088.72
UM TTTSOLUTION  4:  19 14(sub) 13(all), aP(31, 0)   18.68   20.70   26.43  86.11  87.64  88.18 pr:  10188.22, r:   10188.22
Peak table: 105(sub) 105(all)
Best cell:    18 indexed, Niggli aP(44, 0):    13.20    18.54    23.14    94.18   106.08    98.71 prim:   5342.17, red:    5342.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 19(sub) 23(all), aP(44, 0)    7.19   12.64   16.77  95.96  98.77 103.26 pr:   1450.79, r:    1450.79
UM TTTSOLUTION  2:  21 20(sub) 21(all), aP(44, 0)    6.95   14.10   23.11 104.19  97.17  96.38 pr:   2156.33, r:    2156.33
UM TTTSOLUTION  3:  22 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  4:  23 21(sub) 18(all), aP(44, 0)    6.92   17.77   31.19  99.36  92.66 100.46 pr:   3712.30, r:    3712.30
Peak table: 105(sub) 105(all)
Best cell:    19 indexed, Niggli aP(44, 0):     7.19    12.64    16.77    95.96    98.77   103.26 prim:   1450.79, red:    1450.79
UM TTTSOLUTION  1:  24 19(sub) 23(all), aP(44, 0)    7.19   12.64   16.77  95.96  98.77 103.26 pr:   1450.79, r:    1450.79
UM TTTSOLUTION  2:  25 19(sub) 22(all), aP(31, 0)   12.42   17.07   20.14  81.31  84.29  83.88 pr:   4183.26, r:    4183.26
UM TTTSOLUTION  3:  26 20(sub) 21(all), aP(44, 0)    6.95   14.10   23.11 104.19  97.17  96.38 pr:   2156.33, r:    2156.33
UM TTTSOLUTION  4:  27 22(sub) 19(all), aP(44, 0)   13.19   15.23   16.55 100.91  95.99 103.02 pr:   3141.35, r:    3141.35
UM TTTSOLUTION  5:  28 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  6:  29 20(sub) 19(all), aP(31, 0)   15.03   17.83   29.30  89.45  83.77  65.40 pr:   7093.45, r:    7093.45
UM TTTSOLUTION  7:  30 21(sub) 18(all), aP(44, 0)    6.92   17.77   31.19  99.36  92.66 100.46 pr:   3712.30, r:    3712.30
Peak table: 105(sub) 105(all)
Best cell:    19 indexed, Niggli aP(44, 0):     7.19    12.64    16.77    95.96    98.77   103.26 prim:   1450.79, red:    1450.79
UM TTTSOLUTION  1:  31 19(sub) 23(all), aP(44, 0)    7.19   12.64   16.77  95.96  98.77 103.26 pr:   1450.79, r:    1450.79
UM TTTSOLUTION  2:  32 19(sub) 22(all), aP(31, 0)   12.42   17.07   20.14  81.31  84.29  83.88 pr:   4183.26, r:    4183.26
UM TTTSOLUTION  3:  33 20(sub) 21(all), aP(44, 0)    6.95   14.10   23.11 104.19  97.17  96.38 pr:   2156.33, r:    2156.33
UM TTTSOLUTION  4:  34 22(sub) 19(all), aP(44, 0)   13.19   15.23   16.55 100.91  95.99 103.02 pr:   3141.35, r:    3141.35
UM TTTSOLUTION  5:  35 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  6:  36 20(sub) 19(all), aP(31, 0)   15.03   17.83   29.30  89.45  83.77  65.40 pr:   7093.45, r:    7093.45
UM TTTSOLUTION  7:  37 21(sub) 18(all), aP(44, 0)    6.92   17.77   31.19  99.36  92.66 100.46 pr:   3712.30, r:    3712.30
Peak table: 105(sub) 105(all)
Best cell:    19 indexed, Niggli aP(44, 0):     7.19    12.64    16.77    95.96    98.77   103.26 prim:   1450.79, red:    1450.79
UM TTTSOLUTION  1:  38 20(sub) 21(all), aP(44, 0)    6.95   14.10   23.11 104.19  97.17  96.38 pr:   2156.33, r:    2156.33
UM TTTSOLUTION  2:  39 19(sub) 22(all), aP(31, 0)   12.42   17.07   20.14  81.31  84.29  83.88 pr:   4183.26, r:    4183.26
UM TTTSOLUTION  3:  40 22(sub) 19(all), aP(44, 0)   13.19   15.23   16.55 100.91  95.99 103.02 pr:   3141.35, r:    3141.35
UM TTTSOLUTION  4:  41 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  5:  42 20(sub) 19(all), aP(31, 0)   15.03   17.83   29.30  89.45  83.77  65.40 pr:   7093.45, r:    7093.45
UM TTTSOLUTION  6:  43 21(sub) 18(all), aP(44, 0)    6.92   17.77   31.19  99.36  92.66 100.46 pr:   3712.30, r:    3712.30
UM TTTSOLUTION  7:  44 18(sub) 15(all), aP(44, 0)    6.91   14.64   98.39  92.75  91.83 102.37 pr:   9694.18, r:    9694.18
Peak table: 105(sub) 105(all)
Best cell:    20 indexed, Niggli aP(44, 0):     6.95    14.10    23.11   104.19    97.17    96.38 prim:   2156.33, red:    2156.33
UM TTTSOLUTION  1:  45 20(sub) 21(all), aP(44, 0)    6.95   14.10   23.11 104.19  97.17  96.38 pr:   2156.33, r:    2156.33
UM TTTSOLUTION  2:  46 19(sub) 22(all), aP(31, 0)   12.42   17.07   20.14  81.31  84.29  83.88 pr:   4183.26, r:    4183.26
UM TTTSOLUTION  3:  47 22(sub) 19(all), aP(44, 0)   13.19   15.23   16.55 100.91  95.99 103.02 pr:   3141.35, r:    3141.35
UM TTTSOLUTION  4:  48 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  5:  49 20(sub) 19(all), aP(31, 0)   15.03   17.83   29.30  89.45  83.77  65.40 pr:   7093.45, r:    7093.45
UM TTTSOLUTION  6:  50 21(sub) 18(all), aP(44, 0)    6.92   17.77   31.19  99.36  92.66 100.46 pr:   3712.30, r:    3712.30
UM TTTSOLUTION  7:  51 15(sub) 15(all), mC(29, 2)    7.16   28.11   78.96  89.90  91.21  89.04 pr:   7948.25, r:   15896.49
Peak table: 105(sub) 105(all)
Best cell:    20 indexed, Niggli aP(44, 0):     6.95    14.10    23.11   104.19    97.17    96.38 prim:   2156.33, red:    2156.33
UM TTTSOLUTION  1:  52 20(sub) 21(all), aP(44, 0)    6.95   14.10   23.11 104.19  97.17  96.38 pr:   2156.33, r:    2156.33
UM TTTSOLUTION  2:  53 19(sub) 22(all), aP(31, 0)   12.42   17.07   20.14  81.31  84.29  83.88 pr:   4183.26, r:    4183.26
UM TTTSOLUTION  3:  54 22(sub) 19(all), aP(44, 0)   13.19   15.23   16.55 100.91  95.99 103.02 pr:   3141.35, r:    3141.35
UM TTTSOLUTION  4:  55 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  5:  56 20(sub) 19(all), aP(31, 0)   15.03   17.83   29.30  89.45  83.77  65.40 pr:   7093.45, r:    7093.45
UM TTTSOLUTION  6:  57 21(sub) 18(all), aP(44, 0)    6.92   17.77   31.19  99.36  92.66 100.46 pr:   3712.30, r:    3712.30
UM TTTSOLUTION  7:  58 18(sub) 15(all), aP(44, 0)    6.91   14.64   98.39  92.75  91.83 102.37 pr:   9694.18, r:    9694.18
Peak table: 105(sub) 105(all)
Best cell:    20 indexed, Niggli aP(44, 0):     6.95    14.10    23.11   104.19    97.17    96.38 prim:   2156.33, red:    2156.33
UM TTTSOLUTION  1:  59 20(sub) 21(all), aP(44, 0)    6.95   14.10   23.11 104.19  97.17  96.38 pr:   2156.33, r:    2156.33
UM TTTSOLUTION  2:  60 19(sub) 22(all), aP(31, 0)   12.42   17.07   20.14  81.31  84.29  83.88 pr:   4183.26, r:    4183.26
UM TTTSOLUTION  3:  61 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  4:  62 20(sub) 19(all), aP(31, 0)   15.03   17.83   29.30  89.45  83.77  65.40 pr:   7093.45, r:    7093.45
UM TTTSOLUTION  5:  63 18(sub) 18(all), aP(44, 0)   12.27   14.28   15.49 109.83 101.67 102.42 pr:   2380.29, r:    2380.29
UM TTTSOLUTION  6:  64 21(sub) 18(all), aP(44, 0)    6.92   17.77   31.19  99.36  92.66 100.46 pr:   3712.30, r:    3712.30
UM TTTSOLUTION  7:  65 18(sub) 15(all), aP(44, 0)    6.91   14.64   98.39  92.75  91.83 102.37 pr:   9694.18, r:    9694.18
Peak table: 105(sub) 105(all)
Best cell:    20 indexed, Niggli aP(44, 0):     6.95    14.10    23.11   104.19    97.17    96.38 prim:   2156.33, red:    2156.33
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  66 20(sub) 21(all), aP(44, 0)    6.95   14.10   23.11 104.19  97.17  96.38 pr:   2156.33, r:    2156.33
UM TTTSOLUTION  2:  67 19(sub) 22(all), aP(31, 0)   12.42   17.07   20.14  81.31  84.29  83.88 pr:   4183.26, r:    4183.26
UM TTTSOLUTION  3:  68 22(sub) 21(all), aP(44, 0)   13.03   15.52   17.36 105.73  90.20 103.67 pr:   3273.51, r:    3273.51
UM TTTSOLUTION  4:  69 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  5:  70 20(sub) 19(all), aP(31, 0)   15.03   17.83   29.30  89.45  83.77  65.40 pr:   7093.45, r:    7093.45
UM TTTSOLUTION  6:  71 18(sub) 18(all), aP(44, 0)   12.27   14.28   15.49 109.83 101.67 102.42 pr:   2380.29, r:    2380.29
UM TTTSOLUTION  7:  72 21(sub) 18(all), aP(44, 0)    6.92   17.77   31.19  99.36  92.66 100.46 pr:   3712.30, r:    3712.30
Peak table: 105(sub) 105(all)
Best cell:    20 indexed, Niggli aP(44, 0):     6.95    14.10    23.11   104.19    97.17    96.38 prim:   2156.33, red:    2156.33
UM TTTSOLUTION  1:  73 20(sub) 21(all), aP(44, 0)    6.95   14.10   23.11 104.19  97.17  96.38 pr:   2156.33, r:    2156.33
UM TTTSOLUTION  2:  74 19(sub) 22(all), aP(31, 0)   12.42   17.07   20.14  81.31  84.29  83.88 pr:   4183.26, r:    4183.26
UM TTTSOLUTION  3:  75 22(sub) 21(all), aP(44, 0)   13.03   15.52   17.36 105.73  90.20 103.67 pr:   3273.51, r:    3273.51
UM TTTSOLUTION  4:  76 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  5:  77 20(sub) 19(all), aP(31, 0)   15.03   17.83   29.30  89.45  83.77  65.40 pr:   7093.45, r:    7093.45
UM TTTSOLUTION  6:  78 18(sub) 18(all), aP(44, 0)   12.27   14.28   15.49 109.83 101.67 102.42 pr:   2380.29, r:    2380.29
UM TTTSOLUTION  7:  79 21(sub) 18(all), aP(44, 0)    6.92   17.77   31.19  99.36  92.66 100.46 pr:   3712.30, r:    3712.30
Peak table: 105(sub) 105(all)
Best cell:    20 indexed, Niggli aP(44, 0):     6.95    14.10    23.11   104.19    97.17    96.38 prim:   2156.33, red:    2156.33
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  80 20(sub) 21(all), aP(44, 0)    9.38   12.95   14.31 116.11  93.37 101.09 pr:   1510.19, r:    1510.19
UM TTTSOLUTION  2:  81 19(sub) 22(all), aP(31, 0)   12.42   17.07   20.14  81.31  84.29  83.88 pr:   4183.26, r:    4183.26
UM TTTSOLUTION  3:  82 20(sub) 21(all), aP(44, 0)    6.95   14.10   23.11 104.19  97.17  96.38 pr:   2156.33, r:    2156.33
UM TTTSOLUTION  4:  83 22(sub) 21(all), aP(44, 0)   13.03   15.52   17.36 105.73  90.20 103.67 pr:   3273.51, r:    3273.51
UM TTTSOLUTION  5:  84 21(sub) 20(all), aP(31, 0)   13.83   14.82   14.94  89.63  73.10  76.14 pr:   2838.72, r:    2838.72
UM TTTSOLUTION  6:  85 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
UM TTTSOLUTION  7:  86 20(sub) 19(all), aP(31, 0)   15.03   17.83   29.30  89.45  83.77  65.40 pr:   7093.45, r:    7093.45
Peak table: 105(sub) 105(all)
Best cell:    20 indexed, Niggli aP(44, 0):     9.38    12.95    14.31   116.11    93.37   101.09 prim:   1510.19, red:    1510.19
UM TTTSOLUTION  1:  87 20(sub) 21(all), aP(44, 0)    9.38   12.95   14.31 116.11  93.37 101.09 pr:   1510.19, r:    1510.19
UM TTTSOLUTION  2:  88 19(sub) 22(all), aP(31, 0)   12.42   17.07   20.14  81.31  84.29  83.88 pr:   4183.26, r:    4183.26
UM TTTSOLUTION  3:  89 15(sub) 21(all), mI(41, 2)   14.14   16.31   32.05  89.65  95.99  89.95 pr:   3674.05, r:    7348.11
UM TTTSOLUTION  4:  90 20(sub) 21(all), aP(44, 0)    6.95   14.10   23.11 104.19  97.17  96.38 pr:   2156.33, r:    2156.33
UM TTTSOLUTION  5:  91 22(sub) 21(all), aP(44, 0)   13.03   15.52   17.36 105.73  90.20 103.67 pr:   3273.51, r:    3273.51
UM TTTSOLUTION  6:  92 21(sub) 20(all), aP(31, 0)   13.83   14.82   14.94  89.63  73.10  76.14 pr:   2838.72, r:    2838.72
UM TTTSOLUTION  7:  93 18(sub) 19(all), aP(44, 0)   13.20   18.54   23.14  94.18 106.08  98.71 pr:   5342.17, r:    5342.17
Peak table: 105(sub) 105(all)
Best cell:    20 indexed, Niggli aP(44, 0):     9.38    12.95    14.31   116.11    93.37   101.09 prim:   1510.19, red:    1510.19
Make subset: 0.00001
Make T-vectors: 0.01036
Make unit cell: 0.19607
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 21 obs out of 105 (total:105,skipped:0) (20.00%)
   UB - matrix:
       0.000149   -0.001928   -0.000029   (  0.000055    0.000002    0.000057 )
       0.001516   -0.000400   -0.001454   (  0.000058    0.000002    0.000060 )
       0.002307    0.001037    0.001344   (  0.000096    0.000004    0.000099 )
   M - matrix:
       0.000008    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        9.3(5) 12.9(5)  14.5(6)       
      116(4)   93(4)   102(4)   
      V = 1511(110) 
UB fit with 21 obs out of 105 (total:105,skipped:0) (20.00%)
   UB - matrix:
       0.000140   -0.001935   -0.000020   (  0.000097    0.000059    0.000095 )
       0.001513   -0.000405   -0.001446   (  0.000056    0.000034    0.000055 )
       0.002341    0.001065    0.001305   (  0.000151    0.000092    0.000147 )
   M - matrix:
       0.000008    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        9.3(5) 12.9(5)  14.5(6)       
      116(4)   93(4)   102(4)   
      V = 1511(110) 
UB fit with 21 obs out of 105 (total:105,skipped:0) (20.00%)
   UB - matrix:
       0.000140   -0.001935   -0.000020   (  0.000097    0.000059    0.000095 )
       0.001513   -0.000405   -0.001446   (  0.000056    0.000034    0.000055 )
       0.002341    0.001065    0.001305   (  0.000151    0.000092    0.000147 )
   M - matrix:
       0.000008    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        9.3(5) 12.9(5)  14.5(6)       
      116(4)   93(4)   102(4)   
      V = 1511(110) 
Primitive unit cell refinement
UB fit with 21 obs out of 105 (total:105,skipped:0) (20.00%)
   UB - matrix:
       0.000140   -0.001935   -0.000020   (  0.000097    0.000059    0.000095 )
       0.001513   -0.000405   -0.001446   (  0.000056    0.000034    0.000055 )
       0.002341    0.001065    0.001305   (  0.000151    0.000092    0.000147 )
   M - matrix:
       0.000008    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        9.3(5) 12.9(5)  14.5(6)       
      116(4)   93(4)   102(4)   
      V = 1511(110) 
   UB - matrix:
       0.000140   -0.001935   -0.000020   (  0.000097    0.000059    0.000095 )
       0.001513   -0.000405   -0.001446   (  0.000056    0.000034    0.000055 )
       0.002341    0.001065    0.001305   (  0.000151    0.000092    0.000147 )
   M - matrix:
       0.000008    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 105 (total:105,skipped:0) (20.00%)
    unit cell:
        9.3(5) 12.9(5)  14.5(6)       
      116(4)   93(4)   102(4)   
      V = 1511(110) 
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 13:44:33 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:33 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: 453 peaks in the peak location table
453 peak locations are merged to 123 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 123 unindexed peaks to the CrysAlis peak table (123 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:33 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...
497 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 1726746273!
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: 497(sub) 497(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 497(sub) 497(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00010
Make T-vectors: 0.07815
Make unit cell: 0.07573
Primitive unit cell refinement
UB fit with 30 obs out of 497 (total:497,skipped:0) (6.04%)
   UB - matrix:
       0.000140   -0.001935   -0.000020   (  0.000097    0.000059    0.000095 )
       0.001513   -0.000405   -0.001446   (  0.000056    0.000034    0.000055 )
       0.002341    0.001065    0.001305   (  0.000151    0.000092    0.000147 )
   M - matrix:
       0.000009    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.7(4) 13.9(6)  17.4(7)       
      123(5)   85(4)   107(4)   
      V = 1670(120) 
   UB - matrix:
       0.000309   -0.001840   -0.000170   (  0.000102    0.000059    0.000097 )
       0.001467   -0.000432   -0.001403   (  0.000051    0.000030    0.000048 )
       0.002656    0.001252    0.001004   (  0.000137    0.000080    0.000130 )
   M - matrix:
       0.000009    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 30 obs out of 497 (total:497,skipped:0) (6.04%)
    unit cell:
        8.7(4) 13.9(6)  17.4(7)       
      123(5)   85(4)   107(4)   
      V = 1670(120) 
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 1726746274!
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: 123(sub) 123(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 13(sub) 24(all), aP(31, 0)    7.77   10.37   13.08  83.77  76.16  81.65 pr:   1009.81, r:    1009.81
UM TTTSOLUTION  2:   2 13(sub) 21(all), aP(44, 0)   12.59   15.03   16.02  92.81 109.43 106.59 pr:   2703.80, r:    2703.80
UM TTTSOLUTION  3:   3 14(sub) 21(all), aP(31, 0)   11.34   14.26   19.76  87.43  75.71  82.75 pr:   3069.95, r:    3069.95
UM TTTSOLUTION  4:   4 19(sub) 21(all), aP(44, 0)   24.63   24.76   28.18 100.35  90.92 100.95 pr:  16577.95, r:   16577.95
UM TTTSOLUTION  5:   5 17(sub) 19(all), aP(31, 0)   13.16   13.69   14.68  79.39  79.73  71.44 pr:   2444.39, r:    2444.39
UM TTTSOLUTION  6:   6 17(sub) 19(all), aP(31, 0)   14.15   15.24   17.63  86.98  85.04  69.60 pr:   3548.68, r:    3548.68
UM TTTSOLUTION  7:   7 16(sub) 18(all), mC(27, 2)   31.19    9.71   33.26  89.61 115.02  89.06 pr:   4562.48, r:    9124.97
Peak table: 123(sub) 123(all)
Best cell:    13 indexed, Niggli aP(31, 0):     7.77    10.37    13.08    83.77    76.16    81.65 prim:   1009.81, red:    1009.81
UM TTTSOLUTION  1:   8 13(sub) 24(all), aP(31, 0)    7.77   10.37   13.08  83.77  76.16  81.65 pr:   1009.81, r:    1009.81
UM TTTSOLUTION  2:   9 13(sub) 21(all), aP(44, 0)   12.59   15.03   16.02  92.81 109.43 106.59 pr:   2703.80, r:    2703.80
UM TTTSOLUTION  3:  10 14(sub) 21(all), aP(31, 0)   11.34   14.26   19.76  87.43  75.71  82.75 pr:   3069.95, r:    3069.95
UM TTTSOLUTION  4:  11 19(sub) 21(all), aP(44, 0)   24.63   24.76   28.18 100.35  90.92 100.95 pr:  16577.95, r:   16577.95
UM TTTSOLUTION  5:  12 17(sub) 19(all), aP(31, 0)   13.16   13.69   14.68  79.39  79.73  71.44 pr:   2444.39, r:    2444.39
UM TTTSOLUTION  6:  13 17(sub) 19(all), aP(31, 0)   14.15   15.24   17.63  86.98  85.04  69.60 pr:   3548.68, r:    3548.68
UM TTTSOLUTION  7:  14 16(sub) 18(all), mC(27, 2)   31.19    9.71   33.26  89.61 115.02  89.06 pr:   4562.48, r:    9124.97
Peak table: 123(sub) 123(all)
Best cell:    13 indexed, Niggli aP(31, 0):     7.77    10.37    13.08    83.77    76.16    81.65 prim:   1009.81, red:    1009.81
UM TTTSOLUTION  1:  15 13(sub) 24(all), aP(31, 0)    7.77   10.37   13.08  83.77  76.16  81.65 pr:   1009.81, r:    1009.81
UM TTTSOLUTION  2:  16 13(sub) 21(all), aP(44, 0)   12.59   15.03   16.02  92.81 109.43 106.59 pr:   2703.80, r:    2703.80
UM TTTSOLUTION  3:  17 14(sub) 21(all), aP(31, 0)   11.34   14.26   19.76  87.43  75.71  82.75 pr:   3069.95, r:    3069.95
UM TTTSOLUTION  4:  18 19(sub) 21(all), aP(44, 0)   24.63   24.76   28.18 100.35  90.92 100.95 pr:  16577.95, r:   16577.95
UM TTTSOLUTION  5:  19 17(sub) 19(all), aP(31, 0)   13.16   13.69   14.68  79.39  79.73  71.44 pr:   2444.39, r:    2444.39
UM TTTSOLUTION  6:  20 17(sub) 19(all), aP(31, 0)   14.15   15.24   17.63  86.98  85.04  69.60 pr:   3548.68, r:    3548.68
UM TTTSOLUTION  7:  21 16(sub) 18(all), mC(27, 2)   31.19    9.71   33.26  89.61 115.02  89.06 pr:   4562.48, r:    9124.97
Peak table: 123(sub) 123(all)
Best cell:    13 indexed, Niggli aP(31, 0):     7.77    10.37    13.08    83.77    76.16    81.65 prim:   1009.81, red:    1009.81
UM TTTSOLUTION  1:  22 13(sub) 24(all), aP(31, 0)    7.77   10.37   13.08  83.77  76.16  81.65 pr:   1009.81, r:    1009.81
UM TTTSOLUTION  2:  23 15(sub) 22(all), aP(31, 0)   19.32   20.82   33.94  89.30  79.49  65.54 pr:  12187.16, r:   12187.16
UM TTTSOLUTION  3:  24 13(sub) 21(all), aP(44, 0)   12.59   15.03   16.02  92.81 109.43 106.59 pr:   2703.80, r:    2703.80
UM TTTSOLUTION  4:  25 14(sub) 21(all), aP(31, 0)   11.34   14.26   19.76  87.43  75.71  82.75 pr:   3069.95, r:    3069.95
UM TTTSOLUTION  5:  26 19(sub) 21(all), aP(44, 0)   24.63   24.76   28.18 100.35  90.92 100.95 pr:  16577.95, r:   16577.95
UM TTTSOLUTION  6:  27 17(sub) 19(all), aP(31, 0)   13.16   13.69   14.68  79.39  79.73  71.44 pr:   2444.39, r:    2444.39
UM TTTSOLUTION  7:  28 17(sub) 19(all), aP(31, 0)   14.15   15.24   17.63  86.98  85.04  69.60 pr:   3548.68, r:    3548.68
Peak table: 123(sub) 123(all)
Best cell:    13 indexed, Niggli aP(31, 0):     7.77    10.37    13.08    83.77    76.16    81.65 prim:   1009.81, red:    1009.81
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 13(sub) 24(all), aP(31, 0)    7.77   10.37   13.08  83.77  76.16  81.65 pr:   1009.81, r:    1009.81
UM TTTSOLUTION  2:  30 15(sub) 22(all), aP(31, 0)   19.32   20.82   33.94  89.30  79.49  65.54 pr:  12187.16, r:   12187.16
UM TTTSOLUTION  3:  31 13(sub) 21(all), aP(44, 0)   12.59   15.03   16.02  92.81 109.43 106.59 pr:   2703.80, r:    2703.80
UM TTTSOLUTION  4:  32 14(sub) 21(all), aP(31, 0)   11.34   14.26   19.76  87.43  75.71  82.75 pr:   3069.95, r:    3069.95
UM TTTSOLUTION  5:  33 19(sub) 21(all), aP(44, 0)   24.63   24.76   28.18 100.35  90.92 100.95 pr:  16577.95, r:   16577.95
UM TTTSOLUTION  6:  34 17(sub) 19(all), aP(31, 0)   13.16   13.69   14.68  79.39  79.73  71.44 pr:   2444.39, r:    2444.39
UM TTTSOLUTION  7:  35 17(sub) 19(all), aP(31, 0)   14.15   15.24   17.63  86.98  85.04  69.60 pr:   3548.68, r:    3548.68
Peak table: 123(sub) 123(all)
Best cell:    13 indexed, Niggli aP(31, 0):     7.77    10.37    13.08    83.77    76.16    81.65 prim:   1009.81, red:    1009.81
UM TTTSOLUTION  1:  36 13(sub) 24(all), aP(31, 0)    7.77   10.37   13.08  83.77  76.16  81.65 pr:   1009.81, r:    1009.81
UM TTTSOLUTION  2:  37 15(sub) 22(all), aP(31, 0)   19.32   20.82   33.94  89.30  79.49  65.54 pr:  12187.16, r:   12187.16
UM TTTSOLUTION  3:  38 13(sub) 21(all), aP(44, 0)   12.59   15.03   16.02  92.81 109.43 106.59 pr:   2703.80, r:    2703.80
UM TTTSOLUTION  4:  39 14(sub) 21(all), aP(31, 0)   11.34   14.26   19.76  87.43  75.71  82.75 pr:   3069.95, r:    3069.95
UM TTTSOLUTION  5:  40 19(sub) 21(all), aP(44, 0)   24.63   24.76   28.18 100.35  90.92 100.95 pr:  16577.95, r:   16577.95
UM TTTSOLUTION  6:  41 17(sub) 19(all), aP(31, 0)   13.16   13.69   14.68  79.39  79.73  71.44 pr:   2444.39, r:    2444.39
UM TTTSOLUTION  7:  42 17(sub) 19(all), aP(31, 0)   14.15   15.24   17.63  86.98  85.04  69.60 pr:   3548.68, r:    3548.68
Peak table: 123(sub) 123(all)
Best cell:    13 indexed, Niggli aP(31, 0):     7.77    10.37    13.08    83.77    76.16    81.65 prim:   1009.81, red:    1009.81
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 13(sub) 24(all), aP(31, 0)    7.77   10.37   13.08  83.77  76.16  81.65 pr:   1009.81, r:    1009.81
UM TTTSOLUTION  2:  44 13(sub) 24(all), aP(44, 0)   10.00   12.63   14.36 100.78 105.35 104.53 pr:   1629.64, r:    1629.64
UM TTTSOLUTION  3:  45 15(sub) 22(all), aP(31, 0)   19.32   20.82   33.94  89.30  79.49  65.54 pr:  12187.16, r:   12187.16
UM TTTSOLUTION  4:  46 13(sub) 21(all), aP(44, 0)   12.59   15.03   16.02  92.81 109.43 106.59 pr:   2703.80, r:    2703.80
UM TTTSOLUTION  5:  47 14(sub) 21(all), aP(31, 0)   11.34   14.26   19.76  87.43  75.71  82.75 pr:   3069.95, r:    3069.95
UM TTTSOLUTION  6:  48 19(sub) 21(all), aP(44, 0)   24.63   24.76   28.18 100.35  90.92 100.95 pr:  16577.95, r:   16577.95
UM TTTSOLUTION  7:  49 17(sub) 19(all), aP(31, 0)   13.16   13.69   14.68  79.39  79.73  71.44 pr:   2444.39, r:    2444.39
Peak table: 123(sub) 123(all)
Best cell:    13 indexed, Niggli aP(31, 0):     7.77    10.37    13.08    83.77    76.16    81.65 prim:   1009.81, red:    1009.81
UM TTTSOLUTION  1:  50 13(sub) 24(all), aP(31, 0)    7.77   10.37   13.08  83.77  76.16  81.65 pr:   1009.81, r:    1009.81
UM TTTSOLUTION  2:  51 15(sub) 22(all), aP(31, 0)   19.32   20.82   33.94  89.30  79.49  65.54 pr:  12187.16, r:   12187.16
UM TTTSOLUTION  3:  52 13(sub) 21(all), aP(44, 0)   12.59   15.03   16.02  92.81 109.43 106.59 pr:   2703.80, r:    2703.80
UM TTTSOLUTION  4:  53 14(sub) 21(all), aP(31, 0)   11.34   14.26   19.76  87.43  75.71  82.75 pr:   3069.95, r:    3069.95
UM TTTSOLUTION  5:  54 19(sub) 21(all), aP(44, 0)   24.63   24.76   28.18 100.35  90.92 100.95 pr:  16577.95, r:   16577.95
UM TTTSOLUTION  6:  55 17(sub) 19(all), aP(31, 0)   13.16   13.69   14.68  79.39  79.73  71.44 pr:   2444.39, r:    2444.39
UM TTTSOLUTION  7:  56 16(sub) 17(all), aP(31, 0)    7.66    8.58   26.17  83.96  89.83  65.51 pr:   1553.74, r:    1553.74
Peak table: 123(sub) 123(all)
Best cell:    13 indexed, Niggli aP(31, 0):     7.77    10.37    13.08    83.77    76.16    81.65 prim:   1009.81, red:    1009.81
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 13(sub) 24(all), aP(31, 0)    7.77   10.37   13.08  83.77  76.16  81.65 pr:   1009.81, r:    1009.81
UM TTTSOLUTION  2:  58 15(sub) 22(all), aP(31, 0)   19.32   20.82   33.94  89.30  79.49  65.54 pr:  12187.16, r:   12187.16
UM TTTSOLUTION  3:  59 13(sub) 21(all), aP(44, 0)   12.59   15.03   16.02  92.81 109.43 106.59 pr:   2703.80, r:    2703.80
UM TTTSOLUTION  4:  60 14(sub) 21(all), aP(31, 0)   11.34   14.26   19.76  87.43  75.71  82.75 pr:   3069.95, r:    3069.95
UM TTTSOLUTION  5:  61 19(sub) 21(all), aP(44, 0)   24.63   24.76   28.18 100.35  90.92 100.95 pr:  16577.95, r:   16577.95
UM TTTSOLUTION  6:  62 17(sub) 19(all), aP(31, 0)   13.16   13.69   14.68  79.39  79.73  71.44 pr:   2444.39, r:    2444.39
UM TTTSOLUTION  7:  63 16(sub) 17(all), aP(31, 0)    7.66    8.58   26.17  83.96  89.83  65.51 pr:   1553.74, r:    1553.74
Peak table: 123(sub) 123(all)
Best cell:    13 indexed, Niggli aP(31, 0):     7.77    10.37    13.08    83.77    76.16    81.65 prim:   1009.81, red:    1009.81
UM TTTSOLUTION  1:  64 13(sub) 24(all), aP(31, 0)    7.77   10.37   13.08  83.77  76.16  81.65 pr:   1009.81, r:    1009.81
UM TTTSOLUTION  2:  65 15(sub) 22(all), aP(31, 0)   19.32   20.82   33.94  89.30  79.49  65.54 pr:  12187.16, r:   12187.16
UM TTTSOLUTION  3:  66 13(sub) 21(all), aP(44, 0)   12.59   15.03   16.02  92.81 109.43 106.59 pr:   2703.80, r:    2703.80
UM TTTSOLUTION  4:  67 14(sub) 21(all), aP(31, 0)   11.34   14.26   19.76  87.43  75.71  82.75 pr:   3069.95, r:    3069.95
UM TTTSOLUTION  5:  68 19(sub) 21(all), aP(44, 0)   24.63   24.76   28.18 100.35  90.92 100.95 pr:  16577.95, r:   16577.95
UM TTTSOLUTION  6:  69 17(sub) 19(all), aP(31, 0)   13.16   13.69   14.68  79.39  79.73  71.44 pr:   2444.39, r:    2444.39
UM TTTSOLUTION  7:  70 16(sub) 17(all), aP(31, 0)    7.66    8.58   26.17  83.96  89.83  65.51 pr:   1553.74, r:    1553.74
Peak table: 123(sub) 123(all)
Best cell:    13 indexed, Niggli aP(31, 0):     7.77    10.37    13.08    83.77    76.16    81.65 prim:   1009.81, red:    1009.81
Make subset: 0.00001
Make T-vectors: 0.00528
Make unit cell: 0.15596
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 21 obs out of 123 (total:123,skipped:0) (17.07%)
   UB - matrix:
      -0.000900   -0.002103    0.000983   (  0.000102    0.000059    0.000097 )
       0.001628   -0.001221   -0.001574   (  0.000051    0.000030    0.000048 )
       0.002788   -0.000330    0.000695   (  0.000137    0.000080    0.000130 )
   M - matrix:
       0.000012   -0.000000   -0.000001   (  0.000001    0.000000    0.000001 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000001    0.000000    0.000000 )
    unit cell:
       7.5(5) 10.4(3) 14.3(7)       
      76(3)   77(5)   85(4)   
      V = 1049(90) 
UB fit with 21 obs out of 123 (total:123,skipped:0) (17.07%)
   UB - matrix:
      -0.001085   -0.002123    0.001173   (  0.000095    0.000009    0.000094 )
       0.001382   -0.001249   -0.001315   (  0.000090    0.000009    0.000090 )
       0.002971   -0.000310    0.000580   (  0.000194    0.000019    0.000192 )
   M - matrix:
       0.000012   -0.000000   -0.000001   (  0.000001    0.000000    0.000001 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000001    0.000000    0.000000 )
    unit cell:
       7.5(5) 10.4(3) 14.3(7)       
      76(3)   77(5)   85(4)   
      V = 1049(90) 
UB fit with 24 obs out of 123 (total:123,skipped:0) (19.51%)
   UB - matrix:
      -0.001078   -0.002123    0.001180   (  0.000093    0.000009    0.000095 )
       0.001395   -0.001247   -0.001325   (  0.000070    0.000006    0.000071 )
       0.002987   -0.000308    0.000583   (  0.000170    0.000016    0.000174 )
   M - matrix:
       0.000012   -0.000000   -0.000001   (  0.000001    0.000000    0.000001 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000001    0.000000    0.000000 )
    unit cell:
       7.4(5) 10.4(3) 14.2(6)       
      76(3)   77(5)   85(4)   
      V = 1037(80) 
Primitive unit cell refinement
UB fit with 21 obs out of 123 (total:123,skipped:0) (17.07%)
   UB - matrix:
      -0.001085   -0.002123    0.001173   (  0.000095    0.000009    0.000094 )
       0.001382   -0.001249   -0.001315   (  0.000090    0.000009    0.000090 )
       0.002971   -0.000310    0.000580   (  0.000194    0.000019    0.000192 )
   M - matrix:
       0.000012   -0.000000   -0.000001   (  0.000001    0.000000    0.000001 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000001    0.000000    0.000000 )
    unit cell:
       7.5(5) 10.4(3) 14.3(7)       
      76(3)   77(5)   85(4)   
      V = 1049(90) 
   UB - matrix:
      -0.001078   -0.002123    0.001180   (  0.000093    0.000009    0.000095 )
       0.001395   -0.001247   -0.001325   (  0.000070    0.000006    0.000071 )
       0.002987   -0.000308    0.000583   (  0.000170    0.000016    0.000174 )
   M - matrix:
       0.000012   -0.000000   -0.000001   (  0.000001    0.000000    0.000001 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000001    0.000000    0.000000 )
UB fit with 24 obs out of 123 (total:123,skipped:0) (19.51%)
    unit cell:
       7.4(5) 10.4(3) 14.2(6)       
      76(3)   77(5)   85(4)   
      V = 1037(80) 
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 13:44:34 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:34 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: 495 peaks in the peak location table
495 peak locations are merged to 137 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 137 unindexed peaks to the CrysAlis peak table (137 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:34 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...
558 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 1726746274!
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
Peak table: 500(sub) 558(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 558(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00384
Make T-vectors: 0.33372
Make unit cell: 0.32539
Primitive unit cell refinement
UB fit with 34 obs out of 558 (total:558,skipped:0) (6.09%)
   UB - matrix:
      -0.001085   -0.002123    0.001173   (  0.000093    0.000009    0.000095 )
       0.001382   -0.001249   -0.001315   (  0.000070    0.000006    0.000071 )
       0.002971   -0.000310    0.000580   (  0.000170    0.000016    0.000174 )
   M - matrix:
       0.000011    0.000000   -0.000001   (  0.000001    0.000000    0.000000 )
       0.000000    0.000006   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.6(4) 10.9(3) 14.6(5)       
      67(3)   82(4)   89(3)   
      V = 1094(70) 
   UB - matrix:
      -0.001293   -0.002142    0.001400   (  0.000102    0.000009    0.000100 )
       0.001131   -0.001275   -0.001059   (  0.000060    0.000005    0.000059 )
       0.002871   -0.000324    0.000709   (  0.000134    0.000012    0.000131 )
   M - matrix:
       0.000011    0.000000   -0.000001   (  0.000001    0.000000    0.000000 )
       0.000000    0.000006   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 558 (total:558,skipped:0) (6.81%)
    unit cell:
       7.6(4) 10.9(3) 14.6(5)       
      67(3)   82(4)   89(3)   
      V = 1094(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 1726746275!
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)!
UM TTTSOLUTION  1:   1 11(sub) 17(all), aP(44, 0)   13.27   14.46   21.52  90.20 100.26 111.52 pr:   3768.36, r:    3768.36
UM TTTSOLUTION  2:   2 12(sub) 17(all), aP(44, 0)   14.75   16.77   20.38 104.67  92.55 112.17 pr:   4462.39, r:    4462.39
UM TTTSOLUTION  3:   3 13(sub) 14(all), aP(44, 0)   14.40   18.96   19.59  96.01 107.84  96.61 pr:   5000.47, r:    5000.47
UM TTTSOLUTION  4:   4 9(sub) 14(all), aP(44, 0)   14.20   23.14   91.19  97.24  90.12 103.79 pr:  28847.81, r:   28847.81
Peak table: 137(sub) 137(all)
Best cell:    11 indexed, Niggli aP(44, 0):    13.27    14.46    21.52    90.20   100.26   111.52 prim:   3768.36, red:    3768.36
UM TTTSOLUTION  1:   5 11(sub) 17(all), aP(44, 0)   13.27   14.46   21.52  90.20 100.26 111.52 pr:   3768.36, r:    3768.36
UM TTTSOLUTION  2:   6 12(sub) 17(all), aP(44, 0)   14.75   16.77   20.38 104.67  92.55 112.17 pr:   4462.39, r:    4462.39
UM TTTSOLUTION  3:   7 13(sub) 14(all), aP(44, 0)   14.40   18.96   19.59  96.01 107.84  96.61 pr:   5000.47, r:    5000.47
UM TTTSOLUTION  4:   8 9(sub) 14(all), aP(44, 0)   14.20   23.14   91.19  97.24  90.12 103.79 pr:  28847.81, r:   28847.81
Peak table: 137(sub) 137(all)
Best cell:    11 indexed, Niggli aP(44, 0):    13.27    14.46    21.52    90.20   100.26   111.52 prim:   3768.36, red:    3768.36
UM TTTSOLUTION  1:   9 11(sub) 17(all), aP(44, 0)   13.27   14.46   21.52  90.20 100.26 111.52 pr:   3768.36, r:    3768.36
UM TTTSOLUTION  2:  10 12(sub) 17(all), aP(44, 0)   14.75   16.77   20.38 104.67  92.55 112.17 pr:   4462.39, r:    4462.39
UM TTTSOLUTION  3:  11 13(sub) 14(all), aP(44, 0)   14.40   18.96   19.59  96.01 107.84  96.61 pr:   5000.47, r:    5000.47
UM TTTSOLUTION  4:  12 9(sub) 14(all), aP(44, 0)   14.20   23.14   91.19  97.24  90.12 103.79 pr:  28847.81, r:   28847.81
Peak table: 137(sub) 137(all)
Best cell:    11 indexed, Niggli aP(44, 0):    13.27    14.46    21.52    90.20   100.26   111.52 prim:   3768.36, red:    3768.36
UM TTTSOLUTION  1:  13 11(sub) 17(all), aP(44, 0)   13.27   14.46   21.52  90.20 100.26 111.52 pr:   3768.36, r:    3768.36
UM TTTSOLUTION  2:  14 12(sub) 17(all), aP(44, 0)   14.75   16.77   20.38 104.67  92.55 112.17 pr:   4462.39, r:    4462.39
UM TTTSOLUTION  3:  15 13(sub) 14(all), aP(44, 0)   14.40   18.96   19.59  96.01 107.84  96.61 pr:   5000.47, r:    5000.47
UM TTTSOLUTION  4:  16 9(sub) 14(all), aP(44, 0)   14.20   23.14   91.19  97.24  90.12 103.79 pr:  28847.81, r:   28847.81
Peak table: 137(sub) 137(all)
Best cell:    11 indexed, Niggli aP(44, 0):    13.27    14.46    21.52    90.20   100.26   111.52 prim:   3768.36, red:    3768.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 15(sub) 23(all), aP(31, 0)    9.72   10.07   13.78  89.69  76.03  82.68 pr:   1298.55, r:    1298.55
UM TTTSOLUTION  2:  18 18(sub) 17(all), aP(44, 0)    9.55   10.87   11.08 102.88 111.57  99.43 pr:   1002.93, r:    1002.93
UM TTTSOLUTION  3:  19 19(sub) 17(all), aP(44, 0)    9.57   11.21   11.66  94.38 113.07  98.33 pr:   1126.38, r:    1126.38
UM TTTSOLUTION  4:  20 13(sub) 14(all), aP(44, 0)   14.40   18.96   19.59  96.01 107.84  96.61 pr:   5000.47, r:    5000.47
Peak table: 137(sub) 137(all)
Best cell:    15 indexed, Niggli aP(31, 0):     9.72    10.07    13.78    89.69    76.03    82.68 prim:   1298.55, red:    1298.55
UM TTTSOLUTION  1:  21 15(sub) 23(all), aP(31, 0)    9.72   10.07   13.78  89.69  76.03  82.68 pr:   1298.55, r:    1298.55
UM TTTSOLUTION  2:  22 18(sub) 17(all), aP(44, 0)    9.55   10.87   11.08 102.88 111.57  99.43 pr:   1002.93, r:    1002.93
UM TTTSOLUTION  3:  23 19(sub) 17(all), aP(44, 0)    9.57   11.21   11.66  94.38 113.07  98.33 pr:   1126.38, r:    1126.38
UM TTTSOLUTION  4:  24 15(sub) 15(all), aP(31, 0)    9.63   10.40   28.33  84.33  85.49  79.55 pr:   2772.42, r:    2772.42
UM TTTSOLUTION  5:  25 13(sub) 14(all), aP(44, 0)   14.40   18.96   19.59  96.01 107.84  96.61 pr:   5000.47, r:    5000.47
Peak table: 137(sub) 137(all)
Best cell:    15 indexed, Niggli aP(31, 0):     9.72    10.07    13.78    89.69    76.03    82.68 prim:   1298.55, red:    1298.55
UM TTTSOLUTION  1:  26 15(sub) 23(all), aP(31, 0)    9.72   10.07   13.78  89.69  76.03  82.68 pr:   1298.55, r:    1298.55
UM TTTSOLUTION  2:  27 18(sub) 17(all), aP(44, 0)    9.55   10.87   11.08 102.88 111.57  99.43 pr:   1002.93, r:    1002.93
UM TTTSOLUTION  3:  28 19(sub) 17(all), aP(44, 0)    9.57   11.21   11.66  94.38 113.07  98.33 pr:   1126.38, r:    1126.38
UM TTTSOLUTION  4:  29 15(sub) 15(all), aP(31, 0)    9.63   10.40   28.33  84.33  85.49  79.55 pr:   2772.42, r:    2772.42
UM TTTSOLUTION  5:  30 13(sub) 14(all), aP(44, 0)   14.40   18.96   19.59  96.01 107.84  96.61 pr:   5000.47, r:    5000.47
Peak table: 137(sub) 137(all)
Best cell:    15 indexed, Niggli aP(31, 0):     9.72    10.07    13.78    89.69    76.03    82.68 prim:   1298.55, red:    1298.55
UM TTTSOLUTION  1:  31 15(sub) 23(all), aP(31, 0)    9.72   10.07   13.78  89.69  76.03  82.68 pr:   1298.55, r:    1298.55
UM TTTSOLUTION  2:  32 18(sub) 17(all), aP(44, 0)    9.55   10.87   11.08 102.88 111.57  99.43 pr:   1002.93, r:    1002.93
UM TTTSOLUTION  3:  33 19(sub) 17(all), aP(44, 0)    9.57   11.21   11.66  94.38 113.07  98.33 pr:   1126.38, r:    1126.38
UM TTTSOLUTION  4:  34 15(sub) 15(all), aP(31, 0)    9.63   10.40   28.33  84.33  85.49  79.55 pr:   2772.42, r:    2772.42
UM TTTSOLUTION  5:  35 13(sub) 14(all), aP(44, 0)   14.40   18.96   19.59  96.01 107.84  96.61 pr:   5000.47, r:    5000.47
Peak table: 137(sub) 137(all)
Best cell:    15 indexed, Niggli aP(31, 0):     9.72    10.07    13.78    89.69    76.03    82.68 prim:   1298.55, red:    1298.55
Make subset: 0.00001
Make T-vectors: 0.00840
Make unit cell: 0.06758
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 24 obs out of 137 (total:137,skipped:0) (17.52%)
   UB - matrix:
       0.000292   -0.000185    0.001758   (  0.000102    0.000009    0.000100 )
       0.001978   -0.001897   -0.000550   (  0.000060    0.000005    0.000059 )
       0.001788    0.001639   -0.000362   (  0.000134    0.000012    0.000131 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000007    0.000000   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000000    0.000004   (  0.000001    0.000001    0.000000 )
    unit cell:
       9.8(7)  9.6(7) 13.8(10)       
      93(7)   77(7)   81(6)    
      V = 1246(150) 
UB fit with 24 obs out of 137 (total:137,skipped:0) (17.52%)
   UB - matrix:
       0.000295   -0.000194    0.001752   (  0.000127    0.000129    0.000125 )
       0.002051   -0.001976   -0.000619   (  0.000135    0.000137    0.000133 )
       0.001675    0.001761   -0.000256   (  0.000219    0.000223    0.000215 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000007    0.000000   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000000    0.000004   (  0.000001    0.000001    0.000000 )
    unit cell:
       9.8(7)  9.6(7) 13.8(10)       
      93(7)   77(7)   81(6)    
      V = 1246(150) 
UB fit with 23 obs out of 137 (total:137,skipped:0) (16.79%)
   UB - matrix:
       0.000295   -0.000194    0.001752   (  0.000127    0.000129    0.000125 )
       0.002051   -0.001976   -0.000619   (  0.000135    0.000137    0.000133 )
       0.001675    0.001761   -0.000256   (  0.000219    0.000223    0.000215 )
   M - matrix:
       0.000006   -0.000001   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000001    0.000008    0.000001   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000001    0.000004   (  0.000000    0.000001    0.000000 )
    unit cell:
      10.2(7)  9.3(7) 13.6(8)       
      96(6)   80(6)   83(6)   
      V = 1254(140) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 24 obs out of 137 (total:137,skipped:0) (17.52%)
   UB - matrix:
       0.000292   -0.000185    0.001758   (  0.000127    0.000129    0.000125 )
       0.001978   -0.001897   -0.000550   (  0.000135    0.000137    0.000133 )
       0.001788    0.001639   -0.000362   (  0.000219    0.000223    0.000215 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000007    0.000000   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000000    0.000004   (  0.000001    0.000001    0.000000 )
    unit cell:
       9.8(7)  9.6(7) 13.8(10)       
      93(7)   77(7)   81(6)    
      V = 1246(150) 
   UB - matrix:
       0.000295   -0.000194    0.001752   (  0.000127    0.000129    0.000125 )
       0.002051   -0.001976   -0.000619   (  0.000135    0.000137    0.000133 )
       0.001675    0.001761   -0.000256   (  0.000219    0.000223    0.000215 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000007    0.000000   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000000    0.000004   (  0.000001    0.000001    0.000000 )
UB fit with 23 obs out of 137 (total:137,skipped:0) (16.79%)
    unit cell:
       9.8(7)  9.6(7) 13.8(10)       
      93(7)   77(7)   81(6)    
      V = 1246(150) 
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 13:44:35 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:35 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: 579 peaks in the peak location table
579 peak locations are merged to 161 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 161 unindexed peaks to the CrysAlis peak table (161 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:35 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...
670 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 1726746275!
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
Peak table: 500(sub) 670(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 670(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00376
Make T-vectors: 0.35676
Make unit cell: 0.33878
Primitive unit cell refinement
UB fit with 57 obs out of 670 (total:670,skipped:0) (8.51%)
   UB - matrix:
       0.000292   -0.000185    0.001758   (  0.000127    0.000129    0.000125 )
       0.001978   -0.001897   -0.000550   (  0.000135    0.000137    0.000133 )
       0.001788    0.001639   -0.000362   (  0.000219    0.000223    0.000215 )
   M - matrix:
       0.000007   -0.000001   -0.000001   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000007    0.000000   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000000    0.000004   (  0.000001    0.000001    0.000000 )
    unit cell:
       9.7(7) 10.1(7) 13.8(10)       
      90(7)   76(7)   83(6)    
      V = 1299(160) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 57 obs out of 670 (total:670,skipped:0) (8.51%)
    unit cell:
       9.7(7) 10.1(7) 13.8(10)       
      90(7)   76(7)   83(6)    
      V = 1299(160) 
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 1726746276!
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 2(sub) 13(all), aP(31, 0)    4.18   13.03   23.79  74.35  86.99  87.05 pr:   1244.15, r:    1244.15
Peak table: 161(sub) 161(all)
Best cell:     2 indexed, Niggli aP(31, 0):     4.18    13.03    23.79    74.35    86.99    87.05 prim:   1244.15, red:    1244.15
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)!
UM TTTSOLUTION  1:   2 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  2:   3 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  3:   4 18(sub) 18(all), aP(31, 0)    9.15   10.87   11.82  89.02  68.01  73.90 pr:   1042.51, r:    1042.51
UM TTTSOLUTION  4:   5 17(sub) 16(all), aP(31, 0)    9.76   10.93   17.41  89.43  75.71  79.36 pr:   1768.52, r:    1768.52
Peak table: 161(sub) 161(all)
Best cell:    20 indexed, Niggli aP(44, 0):    10.06    11.88    12.37   103.85    93.42   105.14 prim:   1374.37, red:    1374.37
UM TTTSOLUTION  1:   6 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  2:   7 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  3:   8 18(sub) 18(all), aP(31, 0)    9.15   10.87   11.82  89.02  68.01  73.90 pr:   1042.51, r:    1042.51
UM TTTSOLUTION  4:   9 17(sub) 16(all), aP(31, 0)    9.76   10.93   17.41  89.43  75.71  79.36 pr:   1768.52, r:    1768.52
Peak table: 161(sub) 161(all)
Best cell:    20 indexed, Niggli aP(44, 0):    10.06    11.88    12.37   103.85    93.42   105.14 prim:   1374.37, red:    1374.37
UM TTTSOLUTION  1:  10 18(sub) 23(all), aP(31, 0)    7.52   10.88   11.46  80.35  72.69  78.65 pr:    872.61, r:     872.61
UM TTTSOLUTION  2:  11 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  3:  12 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  4:  13 25(sub) 23(all), aP(31, 0)   18.38   25.67   29.91  68.73  88.58  71.03 pr:  12365.80, r:   12365.80
UM TTTSOLUTION  5:  14 18(sub) 18(all), aP(31, 0)    9.15   10.87   11.82  89.02  68.01  73.90 pr:   1042.51, r:    1042.51
Peak table: 161(sub) 161(all)
Best cell:    18 indexed, Niggli aP(31, 0):     7.52    10.88    11.46    80.35    72.69    78.65 prim:    872.61, red:     872.61
UM TTTSOLUTION  1:  15 18(sub) 23(all), aP(31, 0)    7.52   10.88   11.46  80.35  72.69  78.65 pr:    872.61, r:     872.61
UM TTTSOLUTION  2:  16 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  3:  17 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  4:  18 25(sub) 23(all), aP(31, 0)   18.38   25.67   29.91  68.73  88.58  71.03 pr:  12365.80, r:   12365.80
UM TTTSOLUTION  5:  19 18(sub) 18(all), aP(31, 0)    9.15   10.87   11.82  89.02  68.01  73.90 pr:   1042.51, r:    1042.51
Peak table: 161(sub) 161(all)
Best cell:    18 indexed, Niggli aP(31, 0):     7.52    10.88    11.46    80.35    72.69    78.65 prim:    872.61, red:     872.61
UM TTTSOLUTION  1:  20 18(sub) 23(all), aP(31, 0)    7.52   10.88   11.46  80.35  72.69  78.65 pr:    872.61, r:     872.61
UM TTTSOLUTION  2:  21 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  3:  22 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  4:  23 25(sub) 23(all), aP(31, 0)   18.38   25.67   29.91  68.73  88.58  71.03 pr:  12365.80, r:   12365.80
UM TTTSOLUTION  5:  24 18(sub) 18(all), aP(31, 0)    9.15   10.87   11.82  89.02  68.01  73.90 pr:   1042.51, r:    1042.51
Peak table: 161(sub) 161(all)
Best cell:    18 indexed, Niggli aP(31, 0):     7.52    10.88    11.46    80.35    72.69    78.65 prim:    872.61, red:     872.61
UM TTTSOLUTION  1:  25 18(sub) 31(all), aP(31, 0)   13.10   13.15   16.60  71.10  85.15  70.00 pr:   2541.53, r:    2541.53
UM TTTSOLUTION  2:  26 24(sub) 27(all), aP(44, 0)   11.33   11.34   14.92 101.46  99.94 109.92 pr:   1706.54, r:    1706.54
UM TTTSOLUTION  3:  27 23(sub) 25(all), aP(31, 0)   12.46   13.47   13.94  72.96  68.78  80.87 pr:   2082.05, r:    2082.05
UM TTTSOLUTION  4:  28 18(sub) 23(all), aP(31, 0)    7.52   10.88   11.46  80.35  72.69  78.65 pr:    872.61, r:     872.61
UM TTTSOLUTION  5:  29 19(sub) 23(all), aP(31, 0)    8.33   11.83   13.13  70.37  84.57  73.45 pr:   1169.12, r:    1169.12
UM TTTSOLUTION  6:  30 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  7:  31 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
Peak table: 161(sub) 161(all)
Best cell:    18 indexed, Niggli aP(31, 0):    13.10    13.15    16.60    71.10    85.15    70.00 prim:   2541.53, red:    2541.53
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 18(sub) 31(all), aP(31, 0)   13.10   13.15   16.60  71.10  85.15  70.00 pr:   2541.53, r:    2541.53
UM TTTSOLUTION  2:  33 24(sub) 27(all), aP(44, 0)   11.33   11.34   14.92 101.46  99.94 109.92 pr:   1706.54, r:    1706.54
UM TTTSOLUTION  3:  34 23(sub) 25(all), aP(31, 0)   12.46   13.47   13.94  72.96  68.78  80.87 pr:   2082.05, r:    2082.05
UM TTTSOLUTION  4:  35 18(sub) 23(all), aP(31, 0)    7.52   10.88   11.46  80.35  72.69  78.65 pr:    872.61, r:     872.61
UM TTTSOLUTION  5:  36 19(sub) 23(all), aP(31, 0)    8.33   11.83   13.13  70.37  84.57  73.45 pr:   1169.12, r:    1169.12
UM TTTSOLUTION  6:  37 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  7:  38 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
Peak table: 161(sub) 161(all)
Best cell:    18 indexed, Niggli aP(31, 0):    13.10    13.15    16.60    71.10    85.15    70.00 prim:   2541.53, red:    2541.53
UM TTTSOLUTION  1:  39 18(sub) 31(all), aP(31, 0)   13.10   13.15   16.60  71.10  85.15  70.00 pr:   2541.53, r:    2541.53
UM TTTSOLUTION  2:  40 24(sub) 27(all), aP(44, 0)   11.33   11.34   14.92 101.46  99.94 109.92 pr:   1706.54, r:    1706.54
UM TTTSOLUTION  3:  41 23(sub) 25(all), aP(31, 0)   12.46   13.47   13.94  72.96  68.78  80.87 pr:   2082.05, r:    2082.05
UM TTTSOLUTION  4:  42 18(sub) 23(all), aP(31, 0)    7.52   10.88   11.46  80.35  72.69  78.65 pr:    872.61, r:     872.61
UM TTTSOLUTION  5:  43 19(sub) 23(all), aP(31, 0)    8.33   11.83   13.13  70.37  84.57  73.45 pr:   1169.12, r:    1169.12
UM TTTSOLUTION  6:  44 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  7:  45 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
Peak table: 161(sub) 161(all)
Best cell:    18 indexed, Niggli aP(31, 0):    13.10    13.15    16.60    71.10    85.15    70.00 prim:   2541.53, red:    2541.53
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  46 18(sub) 31(all), aP(31, 0)   13.10   13.15   16.60  71.10  85.15  70.00 pr:   2541.53, r:    2541.53
UM TTTSOLUTION  2:  47 24(sub) 27(all), aP(44, 0)   11.33   11.34   14.92 101.46  99.94 109.92 pr:   1706.54, r:    1706.54
UM TTTSOLUTION  3:  48 23(sub) 25(all), aP(31, 0)   12.46   13.47   13.94  72.96  68.78  80.87 pr:   2082.05, r:    2082.05
UM TTTSOLUTION  4:  49 18(sub) 23(all), aP(31, 0)    7.52   10.88   11.46  80.35  72.69  78.65 pr:    872.61, r:     872.61
UM TTTSOLUTION  5:  50 19(sub) 23(all), aP(31, 0)    8.33   11.83   13.13  70.37  84.57  73.45 pr:   1169.12, r:    1169.12
UM TTTSOLUTION  6:  51 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
UM TTTSOLUTION  7:  52 20(sub) 23(all), aP(44, 0)   10.06   11.88   12.37 103.85  93.42 105.14 pr:   1374.37, r:    1374.37
Peak table: 161(sub) 161(all)
Best cell:    18 indexed, Niggli aP(31, 0):    13.10    13.15    16.60    71.10    85.15    70.00 prim:   2541.53, red:    2541.53
UM TTTSOLUTION  1:  53 30(sub) 39(all), aP(44, 0)   21.35   26.71   28.43  99.06  98.57  90.11 pr:  15827.94, r:   15827.94
UM TTTSOLUTION  2:  54 24(sub) 27(all), aP(44, 0)   11.33   11.34   14.92 101.46  99.94 109.92 pr:   1706.54, r:    1706.54
UM TTTSOLUTION  3:  55 23(sub) 25(all), aP(31, 0)   12.46   13.47   13.94  72.96  68.78  80.87 pr:   2082.05, r:    2082.05
Peak table: 161(sub) 161(all)
Best cell:    30 indexed, Niggli aP(44, 0):    21.35    26.71    28.43    99.06    98.57    90.11 prim:  15827.94, red:   15827.94
UM TTTSOLUTION  1:  56 30(sub) 39(all), aP(44, 0)   21.35   26.71   28.43  99.06  98.57  90.11 pr:  15827.94, r:   15827.94
UM TTTSOLUTION  2:  57 24(sub) 27(all), aP(44, 0)   11.33   11.34   14.92 101.46  99.94 109.92 pr:   1706.54, r:    1706.54
UM TTTSOLUTION  3:  58 23(sub) 25(all), aP(31, 0)   12.46   13.47   13.94  72.96  68.78  80.87 pr:   2082.05, r:    2082.05
Peak table: 161(sub) 161(all)
Best cell:    30 indexed, Niggli aP(44, 0):    21.35    26.71    28.43    99.06    98.57    90.11 prim:  15827.94, red:   15827.94
UM TTTSOLUTION  1:  59 30(sub) 39(all), aP(44, 0)   21.35   26.71   28.43  99.06  98.57  90.11 pr:  15827.94, r:   15827.94
UM TTTSOLUTION  2:  60 24(sub) 27(all), aP(44, 0)   11.33   11.34   14.92 101.46  99.94 109.92 pr:   1706.54, r:    1706.54
UM TTTSOLUTION  3:  61 23(sub) 25(all), aP(31, 0)   12.46   13.47   13.94  72.96  68.78  80.87 pr:   2082.05, r:    2082.05
Peak table: 161(sub) 161(all)
Best cell:    30 indexed, Niggli aP(44, 0):    21.35    26.71    28.43    99.06    98.57    90.11 prim:  15827.94, red:   15827.94
UM TTTSOLUTION  1:  62 30(sub) 39(all), aP(44, 0)   21.35   26.71   28.43  99.06  98.57  90.11 pr:  15827.94, r:   15827.94
UM TTTSOLUTION  2:  63 24(sub) 27(all), aP(44, 0)   11.33   11.34   14.92 101.46  99.94 109.92 pr:   1706.54, r:    1706.54
UM TTTSOLUTION  3:  64 23(sub) 25(all), aP(31, 0)   12.46   13.47   13.94  72.96  68.78  80.87 pr:   2082.05, r:    2082.05
Peak table: 161(sub) 161(all)
Best cell:    30 indexed, Niggli aP(44, 0):    21.35    26.71    28.43    99.06    98.57    90.11 prim:  15827.94, red:   15827.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  65 30(sub) 39(all), aP(44, 0)   21.35   26.71   28.43  99.06  98.57  90.11 pr:  15827.94, r:   15827.94
UM TTTSOLUTION  2:  66 24(sub) 27(all), aP(44, 0)   11.33   11.34   14.92 101.46  99.94 109.92 pr:   1706.54, r:    1706.54
UM TTTSOLUTION  3:  67 23(sub) 25(all), aP(31, 0)   12.46   13.47   13.94  72.96  68.78  80.87 pr:   2082.05, r:    2082.05
UM TTTSOLUTION  4:  68 21(sub) 17(all), aP(31, 0)   11.79   12.45   20.03  79.64  80.91  80.79 pr:   2829.60, r:    2829.60
Peak table: 161(sub) 161(all)
Best cell:    30 indexed, Niggli aP(44, 0):    21.35    26.71    28.43    99.06    98.57    90.11 prim:  15827.94, red:   15827.94
UM TTTSOLUTION  1:  69 30(sub) 39(all), aP(44, 0)   21.35   26.71   28.43  99.06  98.57  90.11 pr:  15827.94, r:   15827.94
UM TTTSOLUTION  2:  70 24(sub) 27(all), aP(44, 0)   11.33   11.34   14.92 101.46  99.94 109.92 pr:   1706.54, r:    1706.54
UM TTTSOLUTION  3:  71 23(sub) 25(all), aP(31, 0)   12.46   13.47   13.94  72.96  68.78  80.87 pr:   2082.05, r:    2082.05
UM TTTSOLUTION  4:  72 21(sub) 17(all), aP(31, 0)   11.79   12.45   20.03  79.64  80.91  80.79 pr:   2829.60, r:    2829.60
Peak table: 161(sub) 161(all)
Best cell:    30 indexed, Niggli aP(44, 0):    21.35    26.71    28.43    99.06    98.57    90.11 prim:  15827.94, red:   15827.94
Make subset: 0.00001
Make T-vectors: 0.01436
Make unit cell: 0.12861
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 39 obs out of 161 (total:161,skipped:0) (24.22%)
   UB - matrix:
       0.001154    0.000246    0.000223   (  0.000127    0.000129    0.000125 )
       0.000254   -0.000657   -0.000674   (  0.000135    0.000137    0.000133 )
      -0.000137    0.000643   -0.000560   (  0.000219    0.000223    0.000215 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      21.2(4) 27.1(7) 28.0(7)       
      99(2)   100(2)   90(2)   
      V = 15660(600) 
UB fit with 39 obs out of 161 (total:161,skipped:0) (24.22%)
   UB - matrix:
       0.001163    0.000258    0.000233   (  0.000019    0.000027    0.000027 )
       0.000254   -0.000656   -0.000674   (  0.000013    0.000018    0.000018 )
      -0.000155    0.000619   -0.000585   (  0.000019    0.000027    0.000027 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      21.2(4) 27.1(7) 28.0(7)       
      99(2)   100(2)   90(2)   
      V = 15660(600) 
UB fit with 39 obs out of 161 (total:161,skipped:0) (24.22%)
   UB - matrix:
       0.001160    0.000256    0.000230   (  0.000018    0.000026    0.000026 )
       0.000255   -0.000656   -0.000674   (  0.000013    0.000018    0.000018 )
      -0.000160    0.000613   -0.000592   (  0.000018    0.000026    0.000026 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      21.3(4) 27.2(7) 27.9(7)       
      99(2)   100(2)   90(2)   
      V = 15693(600) 
UM TTT INFO: No smaller volume found
   UB - matrix:
       0.001150    0.000242    0.000216   (  0.000017    0.000025    0.000025 )
       0.000248   -0.000665   -0.000682   (  0.000012    0.000017    0.000017 )
      -0.000171    0.000598   -0.000607   (  0.000017    0.000025    0.000025 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 40 obs out of 161 (total:161,skipped:0) (24.84%)
    unit cell:
      21.4(3) 27.5(7) 27.5(7)       
      99(2)   99(2)   89(2)   
      V = 15735(500) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.000241   -0.000150    0.001793   (  0.000107    0.000109    0.000105 )
       0.002002   -0.001929   -0.000577   (  0.000125    0.000128    0.000123 )
       0.001494    0.001960   -0.000082   (  0.000192    0.000197    0.000189 )
   M - matrix:
       0.000006   -0.000001   -0.000001   (  0.000001    0.000001    0.000000 )
      -0.000001    0.000008    0.000001   (  0.000001    0.000001    0.000000 )
      -0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 27 obs out of 161 (total:161,skipped:0) (16.77%)
    unit cell:
      10.2(6)  9.3(6) 13.6(8)       
      96(6)   81(6)   83(5)   
      V = 1253(130) 

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:36 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: 692 peaks in the peak location table
692 peak locations are merged to 194 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 194 unindexed peaks to the CrysAlis peak table (194 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:36 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...
820 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 1726746276!
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
Peak table: 500(sub) 820(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 820(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00378
Make T-vectors: 0.41741
Make unit cell: 0.27169
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 1726746277!
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: 194(sub) 194(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 194(sub) 194(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.04362
Make unit cell: 0.05228
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000107    0.000109    0.000105 )
       0.000000    0.025000    0.000000   (  0.000125    0.000128    0.000123 )
       0.000000    0.000000    0.025000   (  0.000192    0.000197    0.000189 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000005    0.000004    0.000005 )
       0.000000    0.000625    0.000000   (  0.000004    0.000006    0.000006 )
       0.000000    0.000000    0.000625   (  0.000005    0.000006    0.000009 )
UB fit with 7 obs out of 194 (total:194,skipped:0) (3.61%)
    unit cell:
       1.004(4)  1.004(5)  1.004(8)       
      90.0(5)   90.0(5)   90.0(4)   
      V = 1.012(10) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:37 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:37 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: 759 peaks in the peak location table
759 peak locations are merged to 215 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 215 unindexed peaks to the CrysAlis peak table (215 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:37 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...
214 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 1726746278!
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: 214(sub) 214(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 214(sub) 214(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.05361
Make unit cell: 0.04372
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 1726746278!
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) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
UM TTTSOLUTION  2:   2 16(sub) 15(all), aP(31, 0)    5.67    6.50    7.05  80.74  89.70  76.47 pr:    249.24, r:     249.24
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli mC(39, 2):    12.41     5.53     7.86    89.05    93.22    89.32 prim:    269.43, red:     538.86
UM TTTSOLUTION  1:   3 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
UM TTTSOLUTION  2:   4 16(sub) 15(all), aP(31, 0)    5.67    6.50    7.05  80.74  89.70  76.47 pr:    249.24, r:     249.24
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli mC(39, 2):    12.41     5.53     7.86    89.05    93.22    89.32 prim:    269.43, red:     538.86
UM TTTSOLUTION  1:   5 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
UM TTTSOLUTION  2:   6 16(sub) 15(all), aP(31, 0)    5.67    6.50    7.05  80.74  89.70  76.47 pr:    249.24, r:     249.24
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli mC(39, 2):    12.41     5.53     7.86    89.05    93.22    89.32 prim:    269.43, red:     538.86
UM TTTSOLUTION  1:   7 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
UM TTTSOLUTION  2:   8 16(sub) 15(all), aP(31, 0)    5.67    6.50    7.05  80.74  89.70  76.47 pr:    249.24, r:     249.24
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli mC(39, 2):    12.41     5.53     7.86    89.05    93.22    89.32 prim:    269.43, red:     538.86
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
UM TTTSOLUTION  2:  10 16(sub) 15(all), aP(31, 0)    5.67    6.50    7.05  80.74  89.70  76.47 pr:    249.24, r:     249.24
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli mC(39, 2):    12.41     5.53     7.86    89.05    93.22    89.32 prim:    269.43, red:     538.86
UM TTTSOLUTION  1:  11 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
UM TTTSOLUTION  2:  12 16(sub) 15(all), aP(31, 0)    5.67    6.50    7.05  80.74  89.70  76.47 pr:    249.24, r:     249.24
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli mC(39, 2):    12.41     5.53     7.86    89.05    93.22    89.32 prim:    269.43, red:     538.86
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 18(sub) 18(all), aP(44, 0)    5.62    6.46    7.47 102.85  96.80 112.60 pr:    237.88, r:     237.88
UM TTTSOLUTION  2:  14 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli aP(44, 0):     5.62     6.46     7.47   102.85    96.80   112.60 prim:    237.88, red:     237.88
UM TTTSOLUTION  1:  15 18(sub) 18(all), aP(44, 0)    5.62    6.46    7.47 102.85  96.80 112.60 pr:    237.88, r:     237.88
UM TTTSOLUTION  2:  16 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli aP(44, 0):     5.62     6.46     7.47   102.85    96.80   112.60 prim:    237.88, red:     237.88
UM TTTSOLUTION  1:  17 18(sub) 18(all), aP(44, 0)    5.62    6.46    7.47 102.85  96.80 112.60 pr:    237.88, r:     237.88
UM TTTSOLUTION  2:  18 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli aP(44, 0):     5.62     6.46     7.47   102.85    96.80   112.60 prim:    237.88, red:     237.88
UM TTTSOLUTION  1:  19 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli mC(39, 2):    12.41     5.53     7.86    89.05    93.22    89.32 prim:    269.43, red:     538.86
UM TTTSOLUTION  1:  20 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli mC(39, 2):    12.41     5.53     7.86    89.05    93.22    89.32 prim:    269.43, red:     538.86
UM TTTSOLUTION  1:  21 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli mC(39, 2):    12.41     5.53     7.86    89.05    93.22    89.32 prim:    269.43, red:     538.86
UM TTTSOLUTION  1:  22 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli mC(39, 2):    12.41     5.53     7.86    89.05    93.22    89.32 prim:    269.43, red:     538.86
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  23 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli mC(39, 2):    12.41     5.53     7.86    89.05    93.22    89.32 prim:    269.43, red:     538.86
UM TTTSOLUTION  1:  24 18(sub) 16(all), mC(39, 2)   12.41    5.53    7.86  89.05  93.22  89.32 pr:    269.43, r:     538.86
Peak table: 215(sub) 215(all)
Best cell:    18 indexed, Niggli mC(39, 2):    12.41     5.53     7.86    89.05    93.22    89.32 prim:    269.43, red:     538.86
Make subset: 0.00001
Make T-vectors: 0.01186
Make unit cell: 0.06969
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 17 obs out of 215 (total:215,skipped:0) (7.91%)
   UB - matrix:
      -0.003228   -0.000919   -0.001645   (  0.000107    0.000109    0.000105 )
      -0.002019   -0.000667    0.002740   (  0.000125    0.000128    0.000123 )
      -0.003159    0.003888   -0.000107   (  0.000192    0.000197    0.000189 )
   M - matrix:
       0.000024   -0.000008   -0.000003   (  0.000000    0.000000    0.000001 )
      -0.000008    0.000017   -0.000000   (  0.000000    0.000000    0.000001 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000001    0.000001 )
    unit cell:
       5.7(3)  6.7(3)  9.2(4)       
      85(5)   78(4)   66(4)   
      V = 315(17) 
UB fit with 17 obs out of 215 (total:215,skipped:0) (7.91%)
   UB - matrix:
      -0.003114   -0.000965   -0.001035   (  0.000026    0.000020    0.000225 )
      -0.002041   -0.000669    0.002584   (  0.000011    0.000009    0.000099 )
      -0.003154    0.003948    0.000170   (  0.000036    0.000029    0.000316 )
   M - matrix:
       0.000024   -0.000008   -0.000003   (  0.000000    0.000000    0.000001 )
      -0.000008    0.000017   -0.000000   (  0.000000    0.000000    0.000001 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000001    0.000001 )
    unit cell:
       5.7(3)  6.7(3)  9.2(4)       
      85(5)   78(4)   66(4)   
      V = 315(17) 
UB fit with 18 obs out of 215 (total:215,skipped:0) (8.37%)
   UB - matrix:
      -0.003113   -0.000968   -0.001035   (  0.000024    0.000019    0.000218 )
      -0.002048   -0.000656    0.002584   (  0.000016    0.000012    0.000140 )
      -0.003164    0.003966    0.000170   (  0.000038    0.000029    0.000338 )
   M - matrix:
       0.000024   -0.000008   -0.000003   (  0.000000    0.000000    0.000001 )
      -0.000008    0.000017   -0.000000   (  0.000000    0.000000    0.000001 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000001    0.000001 )
    unit cell:
       5.7(3)  6.7(3)  9.2(4)       
      85(5)   78(4)   66(5)   
      V = 314(19) 
Primitive unit cell refinement
UB fit with 17 obs out of 215 (total:215,skipped:0) (7.91%)
   UB - matrix:
      -0.003114   -0.000965   -0.001035   (  0.000026    0.000020    0.000225 )
      -0.002041   -0.000669    0.002584   (  0.000011    0.000009    0.000099 )
      -0.003154    0.003948    0.000170   (  0.000036    0.000029    0.000316 )
   M - matrix:
       0.000024   -0.000008   -0.000003   (  0.000000    0.000000    0.000001 )
      -0.000008    0.000017   -0.000000   (  0.000000    0.000000    0.000001 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000001    0.000001 )
    unit cell:
       5.7(3)  6.7(3)  9.2(4)       
      85(5)   78(4)   66(4)   
      V = 315(17) 
   UB - matrix:
      -0.003113   -0.000968   -0.001035   (  0.000024    0.000019    0.000218 )
      -0.002048   -0.000656    0.002584   (  0.000016    0.000012    0.000140 )
      -0.003164    0.003966    0.000170   (  0.000038    0.000029    0.000338 )
   M - matrix:
       0.000024   -0.000008   -0.000003   (  0.000000    0.000000    0.000001 )
      -0.000008    0.000017   -0.000000   (  0.000000    0.000000    0.000001 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000001    0.000001 )
UB fit with 18 obs out of 215 (total:215,skipped:0) (8.37%)
    unit cell:
       5.7(3)  6.7(3)  9.2(4)       
      85(5)   78(4)   66(5)   
      V = 314(19) 
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 13:44:38 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:38 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: 775 peaks in the peak location table
775 peak locations are merged to 219 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 219 unindexed peaks to the CrysAlis peak table (219 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:38 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...
218 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 1726746278!
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: 218(sub) 218(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 218(sub) 218(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.05188
Make unit cell: 0.04517
Primitive unit cell refinement
UB fit with 1 obs out of 218 (total:218,skipped:0) (0.46%)
   UB - matrix:
      -0.003114   -0.000965   -0.001035   (  0.000024    0.000019    0.000218 )
      -0.002041   -0.000669    0.002584   (  0.000016    0.000012    0.000140 )
      -0.003154    0.003948    0.000170   (  0.000038    0.000029    0.000338 )
   M - matrix:
       0.000024   -0.000008   -0.000003   (  0.000000    0.000000    0.000001 )
      -0.000008    0.000017   -0.000000   (  0.000000    0.000000    0.000001 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000001    0.000001 )
    unit cell:
       5.7(3)  6.7(3)  9.2(4)       
      85(5)   78(4)   66(5)   
      V = 315(20) 
? singular matrix due to nobs<3 (nobs:1,count:218,pRefineOrientODX_CRY)
UB fit with 1 obs out of 218 (total:218,skipped:0) (0.46%)
    unit cell:
       5.7(3)  6.7(3)  9.2(4)       
      85(5)   78(4)   66(5)   
      V = 315(20) 
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 1726746278!
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: 219(sub) 219(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 219(sub) 219(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 4(sub) 11(all), aP(31, 0)    3.18    3.30   14.60  84.48  87.13  77.63 pr:    148.72, r:     148.72
Peak table: 219(sub) 219(all)
Best cell:     4 indexed, Niggli aP(31, 0):     3.18     3.30    14.60    84.48    87.13    77.63 prim:    148.72, red:     148.72
UM TTTSOLUTION  1:   2 4(sub) 11(all), aP(31, 0)    3.18    3.30   14.60  84.48  87.13  77.63 pr:    148.72, r:     148.72
Peak table: 219(sub) 219(all)
Best cell:     4 indexed, Niggli aP(31, 0):     3.18     3.30    14.60    84.48    87.13    77.63 prim:    148.72, red:     148.72
UM TTTSOLUTION  1:   3 4(sub) 11(all), aP(31, 0)    3.18    3.30   14.60  84.48  87.13  77.63 pr:    148.72, r:     148.72
UM TTTSOLUTION  2:   4 3(sub) 10(all), aP(31, 0)    2.81    4.32   17.70  84.06  86.77  86.14 pr:    212.45, r:     212.45
Peak table: 219(sub) 219(all)
Best cell:     4 indexed, Niggli aP(31, 0):     3.18     3.30    14.60    84.48    87.13    77.63 prim:    148.72, red:     148.72
UM TTTSOLUTION  1:   5 4(sub) 11(all), aP(31, 0)    3.18    3.30   14.60  84.48  87.13  77.63 pr:    148.72, r:     148.72
UM TTTSOLUTION  2:   6 3(sub) 10(all), aP(31, 0)    2.81    4.32   17.70  84.06  86.77  86.14 pr:    212.45, r:     212.45
Peak table: 219(sub) 219(all)
Best cell:     4 indexed, Niggli aP(31, 0):     3.18     3.30    14.60    84.48    87.13    77.63 prim:    148.72, red:     148.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 4(sub) 11(all), aP(31, 0)    3.18    3.30   14.60  84.48  87.13  77.63 pr:    148.72, r:     148.72
UM TTTSOLUTION  2:   8 3(sub) 10(all), aP(31, 0)    2.81    4.32   17.70  84.06  86.77  86.14 pr:    212.45, r:     212.45
Peak table: 219(sub) 219(all)
Best cell:     4 indexed, Niggli aP(31, 0):     3.18     3.30    14.60    84.48    87.13    77.63 prim:    148.72, red:     148.72
UM TTTSOLUTION  1:   9 4(sub) 11(all), aP(31, 0)    3.18    3.30   14.60  84.48  87.13  77.63 pr:    148.72, r:     148.72
UM TTTSOLUTION  2:  10 3(sub) 10(all), aP(31, 0)    2.81    4.32   17.70  84.06  86.77  86.14 pr:    212.45, r:     212.45
Peak table: 219(sub) 219(all)
Best cell:     4 indexed, Niggli aP(31, 0):     3.18     3.30    14.60    84.48    87.13    77.63 prim:    148.72, red:     148.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  11 4(sub) 11(all), aP(31, 0)    3.18    3.30   14.60  84.48  87.13  77.63 pr:    148.72, r:     148.72
UM TTTSOLUTION  2:  12 3(sub) 10(all), aP(31, 0)    2.81    4.32   17.70  84.06  86.77  86.14 pr:    212.45, r:     212.45
Peak table: 219(sub) 219(all)
Best cell:     4 indexed, Niggli aP(31, 0):     3.18     3.30    14.60    84.48    87.13    77.63 prim:    148.72, red:     148.72
UM TTTSOLUTION  1:  13 4(sub) 11(all), aP(31, 0)    3.18    3.30   14.60  84.48  87.13  77.63 pr:    148.72, r:     148.72
UM TTTSOLUTION  2:  14 3(sub) 10(all), aP(31, 0)    2.81    4.32   17.70  84.06  86.77  86.14 pr:    212.45, r:     212.45
Peak table: 219(sub) 219(all)
Best cell:     4 indexed, Niggli aP(31, 0):     3.18     3.30    14.60    84.48    87.13    77.63 prim:    148.72, red:     148.72
Make subset: 0.00001
Make T-vectors: 0.01478
Make unit cell: 0.03800
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 10 obs out of 219 (total:219,skipped:0) (4.57%)
   UB - matrix:
      -0.005799   -0.002538    0.000977   (  0.000024    0.000019    0.000218 )
      -0.001876    0.006823    0.000709   (  0.000016    0.000012    0.000140 )
      -0.005316    0.002868   -0.001236   (  0.000038    0.000029    0.000338 )
   M - matrix:
       0.000060   -0.000022   -0.000001   (  0.000001    0.000002    0.000000 )
      -0.000022    0.000048   -0.000002   (  0.000002    0.000002    0.000000 )
      -0.000001   -0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.56(6)  4.02(9) 14.9(3)       
      79(2)    83(1)    65(2)   
      V = 190(5) 
UB fit with 10 obs out of 219 (total:219,skipped:0) (4.57%)
   UB - matrix:
      -0.005382   -0.001633    0.001011   (  0.000075    0.000212    0.000004 )
      -0.002314    0.005874    0.000673   (  0.000053    0.000149    0.000003 )
      -0.005110    0.003314   -0.001219   (  0.000087    0.000247    0.000004 )
   M - matrix:
       0.000060   -0.000022   -0.000001   (  0.000001    0.000002    0.000000 )
      -0.000022    0.000048   -0.000002   (  0.000002    0.000002    0.000000 )
      -0.000001   -0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.56(6)  4.02(9) 14.9(3)       
      79(2)    83(1)    65(2)   
      V = 190(5) 
UB fit with 11 obs out of 219 (total:219,skipped:0) (5.02%)
   UB - matrix:
      -0.005382   -0.001633    0.001011   (  0.000075    0.000212    0.000004 )
      -0.002314    0.005874    0.000673   (  0.000053    0.000149    0.000003 )
      -0.005110    0.003314   -0.001219   (  0.000087    0.000247    0.000004 )
   M - matrix:
       0.000056   -0.000026   -0.000001   (  0.000003    0.000005    0.000000 )
      -0.000026    0.000053   -0.000002   (  0.000005    0.000008    0.000001 )
      -0.000001   -0.000002    0.000003   (  0.000000    0.000001    0.000000 )
    unit cell:
       3.9(2)  4.0(2) 14.9(8)       
      80(5)   81(4)   61(7)   
      V = 195(17) 
Primitive unit cell refinement
UB fit with 10 obs out of 219 (total:219,skipped:0) (4.57%)
   UB - matrix:
      -0.005799   -0.002538    0.000977   (  0.000075    0.000212    0.000004 )
      -0.001876    0.006823    0.000709   (  0.000053    0.000149    0.000003 )
      -0.005316    0.002868   -0.001236   (  0.000087    0.000247    0.000004 )
   M - matrix:
       0.000060   -0.000022   -0.000001   (  0.000001    0.000002    0.000000 )
      -0.000022    0.000048   -0.000002   (  0.000002    0.000002    0.000000 )
      -0.000001   -0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.56(6)  4.02(9) 14.9(3)       
      79(2)    83(1)    65(2)   
      V = 190(5) 
   UB - matrix:
      -0.005382   -0.001633    0.001011   (  0.000075    0.000212    0.000004 )
      -0.002314    0.005874    0.000673   (  0.000053    0.000149    0.000003 )
      -0.005110    0.003314   -0.001219   (  0.000087    0.000247    0.000004 )
   M - matrix:
       0.000060   -0.000022   -0.000001   (  0.000001    0.000002    0.000000 )
      -0.000022    0.000048   -0.000002   (  0.000002    0.000002    0.000000 )
      -0.000001   -0.000002    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 219 (total:219,skipped:0) (5.02%)
    unit cell:
       3.56(6)  4.02(9) 14.9(3)       
      79(2)    83(1)    65(2)   
      V = 190(5) 
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 13:44:38 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:38 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: 837 peaks in the peak location table
837 peak locations are merged to 239 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 239 unindexed peaks to the CrysAlis peak table (239 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:38 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...
238 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 1726746278!
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: 238(sub) 238(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 238(sub) 238(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00004
Make T-vectors: 0.06030
Make unit cell: 0.03879
Primitive unit cell refinement
UB fit with 3 obs out of 238 (total:238,skipped:0) (1.26%)
   UB - matrix:
      -0.005799   -0.002538    0.000977   (  0.000075    0.000212    0.000004 )
      -0.001876    0.006823    0.000709   (  0.000053    0.000149    0.000003 )
      -0.005316    0.002868   -0.001236   (  0.000087    0.000247    0.000004 )
   M - matrix:
       0.000060   -0.000022   -0.000001   (  0.000001    0.000002    0.000000 )
      -0.000022    0.000048   -0.000002   (  0.000002    0.000002    0.000000 )
      -0.000001   -0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.18(4)  3.30(6) 14.6(2)       
      84(2)    87(1)    78(2)   
      V = 149(4) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 3 obs out of 238 (total:238,skipped:0) (1.26%)
    unit cell:
       3.18(4)  3.30(6) 14.6(2)       
      84(2)    87(1)    78(2)   
      V = 149(4) 
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 1726746279!
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: 239(sub) 239(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 5(sub) 13(all), aP(31, 0)    2.27    3.51    6.55  83.71  80.27  88.89 pr:     51.16, r:      51.16
Peak table: 239(sub) 239(all)
Best cell:     5 indexed, Niggli aP(31, 0):     2.27     3.51     6.55    83.71    80.27    88.89 prim:     51.16, red:      51.16
UM TTTSOLUTION  1:   2 5(sub) 13(all), aP(31, 0)    2.27    3.51    6.55  83.71  80.27  88.89 pr:     51.16, r:      51.16
Peak table: 239(sub) 239(all)
Best cell:     5 indexed, Niggli aP(31, 0):     2.27     3.51     6.55    83.71    80.27    88.89 prim:     51.16, red:      51.16
UM TTTSOLUTION  1:   3 5(sub) 13(all), aP(31, 0)    2.27    3.51    6.55  83.71  80.27  88.89 pr:     51.16, r:      51.16
Peak table: 239(sub) 239(all)
Best cell:     5 indexed, Niggli aP(31, 0):     2.27     3.51     6.55    83.71    80.27    88.89 prim:     51.16, red:      51.16
UM TTTSOLUTION  1:   4 5(sub) 13(all), aP(31, 0)    2.27    3.51    6.55  83.71  80.27  88.89 pr:     51.16, r:      51.16
Peak table: 239(sub) 239(all)
Best cell:     5 indexed, Niggli aP(31, 0):     2.27     3.51     6.55    83.71    80.27    88.89 prim:     51.16, red:      51.16
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 5(sub) 13(all), aP(31, 0)    2.27    3.51    6.55  83.71  80.27  88.89 pr:     51.16, r:      51.16
Peak table: 239(sub) 239(all)
Best cell:     5 indexed, Niggli aP(31, 0):     2.27     3.51     6.55    83.71    80.27    88.89 prim:     51.16, red:      51.16
UM TTTSOLUTION  1:   6 5(sub) 13(all), aP(31, 0)    2.27    3.51    6.55  83.71  80.27  88.89 pr:     51.16, r:      51.16
Peak table: 239(sub) 239(all)
Best cell:     5 indexed, Niggli aP(31, 0):     2.27     3.51     6.55    83.71    80.27    88.89 prim:     51.16, red:      51.16
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 5(sub) 13(all), aP(31, 0)    2.27    3.51    6.55  83.71  80.27  88.89 pr:     51.16, r:      51.16
Peak table: 239(sub) 239(all)
Best cell:     5 indexed, Niggli aP(31, 0):     2.27     3.51     6.55    83.71    80.27    88.89 prim:     51.16, red:      51.16
UM TTTSOLUTION  1:   8 5(sub) 13(all), aP(31, 0)    2.27    3.51    6.55  83.71  80.27  88.89 pr:     51.16, r:      51.16
Peak table: 239(sub) 239(all)
Best cell:     5 indexed, Niggli aP(31, 0):     2.27     3.51     6.55    83.71    80.27    88.89 prim:     51.16, red:      51.16
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 5(sub) 13(all), aP(31, 0)    2.27    3.51    6.55  83.71  80.27  88.89 pr:     51.16, r:      51.16
Peak table: 239(sub) 239(all)
Best cell:     5 indexed, Niggli aP(31, 0):     2.27     3.51     6.55    83.71    80.27    88.89 prim:     51.16, red:      51.16
UM TTTSOLUTION  1:  10 5(sub) 13(all), aP(31, 0)    2.27    3.51    6.55  83.71  80.27  88.89 pr:     51.16, r:      51.16
Peak table: 239(sub) 239(all)
Best cell:     5 indexed, Niggli aP(31, 0):     2.27     3.51     6.55    83.71    80.27    88.89 prim:     51.16, red:      51.16
Make subset: 0.00001
Make T-vectors: 0.01314
Make unit cell: 0.04283
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 12 obs out of 239 (total:239,skipped:0) (5.02%)
   UB - matrix:
       0.010882    0.000437   -0.001550   (  0.000075    0.000212    0.000004 )
      -0.001272    0.006972   -0.001172   (  0.000053    0.000149    0.000003 )
       0.002359    0.001711    0.003397   (  0.000087    0.000247    0.000004 )
   M - matrix:
       0.000085    0.000021   -0.000005   (  0.000018    0.000008    0.000002 )
       0.000021    0.000042   -0.000004   (  0.000008    0.000007    0.000001 )
      -0.000005   -0.000004    0.000016   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.9(3)  4.2(4)   6.48(15)       
      83(4)   85(4)   110(9)     
      V = 74(10) 
UB fit with 12 obs out of 239 (total:239,skipped:0) (5.02%)
   UB - matrix:
       0.008844    0.001794   -0.001555   (  0.000995    0.000733    0.000046 )
       0.000232    0.005988   -0.001117   (  0.000727    0.000536    0.000033 )
       0.002611    0.001559    0.003445   (  0.000275    0.000202    0.000013 )
   M - matrix:
       0.000085    0.000021   -0.000005   (  0.000018    0.000008    0.000002 )
       0.000021    0.000042   -0.000004   (  0.000008    0.000007    0.000001 )
      -0.000005   -0.000004    0.000016   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.9(3)  4.2(4)   6.48(15)       
      83(4)   85(4)   110(9)     
      V = 74(10) 
UB fit with 13 obs out of 239 (total:239,skipped:0) (5.44%)
   UB - matrix:
       0.008897    0.001768   -0.001529   (  0.001050    0.000774    0.000044 )
       0.000244    0.005982   -0.001111   (  0.000698    0.000515    0.000029 )
       0.002656    0.001537    0.003467   (  0.000471    0.000347    0.000020 )
   M - matrix:
       0.000086    0.000021   -0.000005   (  0.000019    0.000008    0.000002 )
       0.000021    0.000041   -0.000004   (  0.000008    0.000007    0.000002 )
      -0.000005   -0.000004    0.000016   (  0.000002    0.000002    0.000000 )
    unit cell:
       2.9(3)  4.2(3)   6.5(2)       
      83(4)   86(5)   110(9)   
      V = 73(10) 
Primitive unit cell refinement
UB fit with 12 obs out of 239 (total:239,skipped:0) (5.02%)
   UB - matrix:
       0.008844    0.001794   -0.001555   (  0.000995    0.000733    0.000046 )
       0.000232    0.005988   -0.001117   (  0.000727    0.000536    0.000033 )
       0.002611    0.001559    0.003445   (  0.000275    0.000202    0.000013 )
   M - matrix:
       0.000085    0.000021   -0.000005   (  0.000018    0.000008    0.000002 )
       0.000021    0.000042   -0.000004   (  0.000008    0.000007    0.000001 )
      -0.000005   -0.000004    0.000016   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.9(3)  4.2(4)   6.48(15)       
      83(4)   85(4)   110(9)     
      V = 74(10) 
   UB - matrix:
      -0.008897   -0.001768   -0.001529   (  0.001050    0.000774    0.000044 )
      -0.000244   -0.005982   -0.001111   (  0.000698    0.000515    0.000029 )
      -0.002656   -0.001537    0.003467   (  0.000471    0.000347    0.000020 )
   M - matrix:
       0.000086    0.000021    0.000005   (  0.000019    0.000008    0.000002 )
       0.000021    0.000041    0.000004   (  0.000008    0.000007    0.000002 )
       0.000005    0.000004    0.000016   (  0.000002    0.000002    0.000000 )
UB fit with 14 obs out of 239 (total:239,skipped:0) (5.86%)
    unit cell:
       2.9(3)  4.2(3)   6.5(2)       
      97(4)   94(5)   110(9)   
      V = 73(10) 
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 13:44:39 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:39 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: 874 peaks in the peak location table
874 peak locations are merged to 253 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 253 unindexed peaks to the CrysAlis peak table (253 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:39 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...
252 peak differences on 47 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 1726746279!
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: 252(sub) 252(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 252(sub) 252(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.06558
Make unit cell: 0.04785
Primitive unit cell refinement
UB fit with 5 obs out of 252 (total:252,skipped:0) (1.98%)
   UB - matrix:
       0.008844    0.001794   -0.001555   (  0.001050    0.000774    0.000044 )
       0.000232    0.005988   -0.001117   (  0.000698    0.000515    0.000029 )
       0.002611    0.001559    0.003445   (  0.000471    0.000347    0.000020 )
   M - matrix:
       0.000086    0.000021    0.000005   (  0.000019    0.000008    0.000002 )
       0.000021    0.000041    0.000004   (  0.000008    0.000007    0.000002 )
       0.000005    0.000004    0.000016   (  0.000002    0.000002    0.000000 )
    unit cell:
       2.9(3)  4.2(3)   6.5(2)       
      83(4)   85(5)   110(9)   
      V = 74(10) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 252 (total:252,skipped:0) (1.98%)
    unit cell:
       2.9(3)  4.2(3)   6.5(2)       
      97(4)   95(5)   110(9)   
      V = 74(10) 
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 1726746279!
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: 253(sub) 253(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 253(sub) 253(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 4(sub) 14(all), aP(31, 0)    4.91   14.06   19.00  85.05  88.42  83.43 pr:   1298.30, r:    1298.30
Peak table: 253(sub) 253(all)
Best cell:     4 indexed, Niggli aP(31, 0):     4.91    14.06    19.00    85.05    88.42    83.43 prim:   1298.30, red:    1298.30
UM TTTSOLUTION  1:   2 4(sub) 14(all), aP(31, 0)    4.91   14.06   19.00  85.05  88.42  83.43 pr:   1298.30, r:    1298.30
Peak table: 253(sub) 253(all)
Best cell:     4 indexed, Niggli aP(31, 0):     4.91    14.06    19.00    85.05    88.42    83.43 prim:   1298.30, red:    1298.30
UM TTTSOLUTION  1:   3 4(sub) 14(all), aP(31, 0)    4.91   14.06   19.00  85.05  88.42  83.43 pr:   1298.30, r:    1298.30
Peak table: 253(sub) 253(all)
Best cell:     4 indexed, Niggli aP(31, 0):     4.91    14.06    19.00    85.05    88.42    83.43 prim:   1298.30, red:    1298.30
UM TTTSOLUTION  1:   4 4(sub) 14(all), aP(31, 0)    4.91   14.06   19.00  85.05  88.42  83.43 pr:   1298.30, r:    1298.30
Peak table: 253(sub) 253(all)
Best cell:     4 indexed, Niggli aP(31, 0):     4.91    14.06    19.00    85.05    88.42    83.43 prim:   1298.30, red:    1298.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 4(sub) 14(all), aP(31, 0)    4.91   14.06   19.00  85.05  88.42  83.43 pr:   1298.30, r:    1298.30
Peak table: 253(sub) 253(all)
Best cell:     4 indexed, Niggli aP(31, 0):     4.91    14.06    19.00    85.05    88.42    83.43 prim:   1298.30, red:    1298.30
UM TTTSOLUTION  1:   6 4(sub) 14(all), aP(31, 0)    4.91   14.06   19.00  85.05  88.42  83.43 pr:   1298.30, r:    1298.30
Peak table: 253(sub) 253(all)
Best cell:     4 indexed, Niggli aP(31, 0):     4.91    14.06    19.00    85.05    88.42    83.43 prim:   1298.30, red:    1298.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 4(sub) 14(all), aP(31, 0)    4.91   14.06   19.00  85.05  88.42  83.43 pr:   1298.30, r:    1298.30
Peak table: 253(sub) 253(all)
Best cell:     4 indexed, Niggli aP(31, 0):     4.91    14.06    19.00    85.05    88.42    83.43 prim:   1298.30, red:    1298.30
UM TTTSOLUTION  1:   8 4(sub) 14(all), aP(31, 0)    4.91   14.06   19.00  85.05  88.42  83.43 pr:   1298.30, r:    1298.30
Peak table: 253(sub) 253(all)
Best cell:     4 indexed, Niggli aP(31, 0):     4.91    14.06    19.00    85.05    88.42    83.43 prim:   1298.30, red:    1298.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 4(sub) 14(all), aP(31, 0)    4.91   14.06   19.00  85.05  88.42  83.43 pr:   1298.30, r:    1298.30
Peak table: 253(sub) 253(all)
Best cell:     4 indexed, Niggli aP(31, 0):     4.91    14.06    19.00    85.05    88.42    83.43 prim:   1298.30, red:    1298.30
UM TTTSOLUTION  1:  10 4(sub) 14(all), aP(31, 0)    4.91   14.06   19.00  85.05  88.42  83.43 pr:   1298.30, r:    1298.30
UM TTTSOLUTION  2:  11 6(sub) 13(all), aP(31, 0)    6.47    9.54   19.38  77.55  87.26  89.88 pr:   1167.61, r:    1167.61
Peak table: 253(sub) 253(all)
Best cell:     4 indexed, Niggli aP(31, 0):     4.91    14.06    19.00    85.05    88.42    83.43 prim:   1298.30, red:    1298.30
Make subset: 0.00001
Make T-vectors: 0.02082
Make unit cell: 0.03951
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 10 obs out of 253 (total:253,skipped:0) (3.95%)
   UB - matrix:
      -0.003657    0.000230    0.000939   (  0.001050    0.000774    0.000044 )
       0.003421   -0.000641    0.000930   (  0.000698    0.000515    0.000029 )
       0.001193    0.001669    0.000108   (  0.000471    0.000347    0.000020 )
   M - matrix:
       0.000035   -0.000000   -0.000001   (  0.000003    0.000000    0.000000 )
      -0.000000    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.27(10) 14.7(4) 19.2(4)       
      88(2)     83(2)   89(2)   
      V = 1198(50) 
UB fit with 10 obs out of 253 (total:253,skipped:0) (3.95%)
   UB - matrix:
      -0.004464    0.000314    0.000941   (  0.000234    0.000028    0.000006 )
       0.003292   -0.000611    0.000915   (  0.000178    0.000021    0.000005 )
       0.002070    0.001560    0.000120   (  0.000281    0.000034    0.000008 )
   M - matrix:
       0.000035   -0.000000   -0.000001   (  0.000003    0.000000    0.000000 )
      -0.000000    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.27(10) 14.7(4) 19.2(4)       
      88(2)     83(2)   89(2)   
      V = 1198(50) 
UB fit with 14 obs out of 253 (total:253,skipped:0) (5.53%)
   UB - matrix:
      -0.004247    0.000298    0.000938   (  0.000203    0.000028    0.000009 )
       0.003104   -0.000600    0.000920   (  0.000219    0.000030    0.000010 )
       0.001938    0.001569    0.000119   (  0.000203    0.000028    0.000009 )
   M - matrix:
       0.000031   -0.000000   -0.000001   (  0.000002    0.000000    0.000000 )
      -0.000000    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.51(11) 14.7(3) 19.2(5)       
      88(2)     83(2)   89(2)   
      V = 1264(50) 
Primitive unit cell refinement
UB fit with 10 obs out of 253 (total:253,skipped:0) (3.95%)
   UB - matrix:
      -0.004464    0.000314    0.000941   (  0.000234    0.000028    0.000006 )
       0.003292   -0.000611    0.000915   (  0.000178    0.000021    0.000005 )
       0.002070    0.001560    0.000120   (  0.000281    0.000034    0.000008 )
   M - matrix:
       0.000035   -0.000000   -0.000001   (  0.000003    0.000000    0.000000 )
      -0.000000    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.27(10) 14.7(4) 19.2(4)       
      88(2)     83(2)   89(2)   
      V = 1198(50) 
   UB - matrix:
       0.003309    0.000298   -0.000938   (  0.000212    0.000028    0.000009 )
      -0.004023   -0.000600   -0.000920   (  0.000229    0.000030    0.000010 )
      -0.002057    0.001569   -0.000119   (  0.000212    0.000028    0.000009 )
   M - matrix:
       0.000031    0.000000    0.000001   (  0.000002    0.000000    0.000000 )
       0.000000    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 253 (total:253,skipped:0) (5.53%)
    unit cell:
       4.51(12) 14.7(3) 19.2(5)       
      92(2)     97(2)   91(2)   
      V = 1264(50) 
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 13:44:39 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:40 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: 932 peaks in the peak location table
932 peak locations are merged to 274 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 274 unindexed peaks to the CrysAlis peak table (274 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:40 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...
273 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 1726746280!
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: 273(sub) 273(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 273(sub) 273(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.07825
Make unit cell: 0.04836
Primitive unit cell refinement
UB fit with 7 obs out of 273 (total:273,skipped:0) (2.56%)
   UB - matrix:
      -0.004464    0.000314    0.000941   (  0.000212    0.000028    0.000009 )
       0.003292   -0.000611    0.000915   (  0.000229    0.000030    0.000010 )
       0.002070    0.001560    0.000120   (  0.000212    0.000028    0.000009 )
   M - matrix:
       0.000035    0.000000   -0.000001   (  0.000008    0.000001    0.000001 )
       0.000000    0.000003   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000001    0.000000    0.000000 )
    unit cell:
       4.3(3) 15.2(10) 19(1)       
      89(5)   81(5)    92(5) 
      V = 1231(130) 
   UB - matrix:
       0.003442    0.000312   -0.000934   (  0.000953    0.000118    0.000033 )
      -0.004215   -0.000624   -0.000936   (  0.000693    0.000086    0.000024 )
      -0.002377    0.001522   -0.000132   (  0.000499    0.000062    0.000017 )
   M - matrix:
       0.000035    0.000000    0.000001   (  0.000009    0.000001    0.000001 )
       0.000000    0.000003    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000001    0.000000    0.000000 )
UB fit with 9 obs out of 273 (total:273,skipped:0) (3.30%)
    unit cell:
       4.3(4) 15.0(8) 19(2)       
      92(6)   98(8)   90(6) 
      V = 1208(170) 
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 1726746280!
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: 274(sub) 274(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 274(sub) 274(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00005
Make T-vectors: 0.05494
Make unit cell: 0.04253
   UB - matrix:
       0.003442    0.000312   -0.000934   (  0.000953    0.000118    0.000033 )
      -0.004215   -0.000624   -0.000936   (  0.000693    0.000086    0.000024 )
      -0.002377    0.001522   -0.000132   (  0.000499    0.000062    0.000017 )
   M - matrix:
       0.000041    0.000001    0.000002   (  0.000004    0.000000    0.000000 )
       0.000001    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 274 (total:274,skipped:0) (5.11%)
    unit cell:
       3.97(13)  14.9(3) 19.2(6)       
      93(2)     101(3)   92(2)   
      V = 1112(50) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.003309    0.000298   -0.000938   (  0.000212    0.000028    0.000009 )
      -0.004023   -0.000600   -0.000920   (  0.000229    0.000030    0.000010 )
      -0.002057    0.001569   -0.000119   (  0.000212    0.000028    0.000009 )
   M - matrix:
       0.000031    0.000000    0.000001   (  0.000002    0.000000    0.000000 )
       0.000000    0.000003    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 274 (total:274,skipped:0) (5.11%)
    unit cell:
       4.51(12) 14.7(3) 19.2(5)       
      92(2)     97(2)   91(2)   
      V = 1264(50) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:40 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:40 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: 968 peaks in the peak location table
968 peak locations are merged to 283 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 283 unindexed peaks to the CrysAlis peak table (283 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:40 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...
282 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 1726746280!
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: 282(sub) 282(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 282(sub) 282(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.07401
Make unit cell: 0.05228
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 1726746280!
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: 283(sub) 283(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 283(sub) 283(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 8(sub) 20(all), aP(31, 0)    2.77    3.20   14.62  86.52  89.85  65.65 pr:    117.76, r:     117.76
Peak table: 283(sub) 283(all)
Best cell:     8 indexed, Niggli aP(31, 0):     2.77     3.20    14.62    86.52    89.85    65.65 prim:    117.76, red:     117.76
UM TTTSOLUTION  1:   2 16(sub) 27(all), aP(31, 0)    2.12    3.14    9.49  84.81  88.73  86.72 pr:     62.86, r:      62.86
Peak table: 283(sub) 283(all)
Best cell:    16 indexed, Niggli aP(31, 0):     2.12     3.14     9.49    84.81    88.73    86.72 prim:     62.86, red:      62.86
UM TTTSOLUTION  1:   3 16(sub) 27(all), aP(31, 0)    2.12    3.14    9.49  84.81  88.73  86.72 pr:     62.86, r:      62.86
Peak table: 283(sub) 283(all)
Best cell:    16 indexed, Niggli aP(31, 0):     2.12     3.14     9.49    84.81    88.73    86.72 prim:     62.86, red:      62.86
Make subset: 0.00005
Make T-vectors: 0.05721
Make unit cell: 0.05894
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 283 (total:283,skipped:0) (4.59%)
   UB - matrix:
       0.010121    0.001924    0.001034   (  0.000212    0.000028    0.000009 )
      -0.005404    0.006728    0.000790   (  0.000229    0.000030    0.000010 )
      -0.002913   -0.003981    0.002314   (  0.000212    0.000028    0.000009 )
   M - matrix:
       0.000130   -0.000007    0.000000   (  0.000026    0.000007    0.000002 )
      -0.000007    0.000066   -0.000002   (  0.000007    0.000004    0.000001 )
       0.000000   -0.000002    0.000007   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.20(18)  3.12(11)  9.3(4)       
      86(3)     90(5)     86(4)   
      V = 64(7) 
UB fit with 13 obs out of 283 (total:283,skipped:0) (4.59%)
   UB - matrix:
       0.009630    0.001971    0.001134   (  0.001293    0.000466    0.000052 )
      -0.005476    0.006729    0.000807   (  0.000479    0.000173    0.000019 )
      -0.002789   -0.004044    0.002315   (  0.000743    0.000268    0.000030 )
   M - matrix:
       0.000130   -0.000007    0.000000   (  0.000026    0.000007    0.000002 )
      -0.000007    0.000066   -0.000002   (  0.000007    0.000004    0.000001 )
       0.000000   -0.000002    0.000007   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.20(18)  3.12(11)  9.3(4)       
      86(3)     90(5)     86(4)   
      V = 64(7) 
UB fit with 27 obs out of 283 (total:283,skipped:0) (9.54%)
   UB - matrix:
       0.009630    0.001971    0.001134   (  0.001293    0.000466    0.000052 )
      -0.005476    0.006729    0.000807   (  0.000479    0.000173    0.000019 )
      -0.002789   -0.004044    0.002315   (  0.000743    0.000268    0.000030 )
   M - matrix:
       0.000069    0.000007   -0.000000   (  0.000017    0.000007    0.000002 )
       0.000007    0.000064   -0.000002   (  0.000007    0.000005    0.000001 )
      -0.000000   -0.000002    0.000007   (  0.000002    0.000001    0.000000 )
    unit cell:
       3.0(3)  3.18(18)  9.2(5)       
      85(4)   90(6)     96(6)   
      V = 88(11) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 13 obs out of 283 (total:283,skipped:0) (4.59%)
   UB - matrix:
       0.010121    0.001924    0.001034   (  0.001293    0.000466    0.000052 )
      -0.005404    0.006728    0.000790   (  0.000479    0.000173    0.000019 )
      -0.002913   -0.003981    0.002314   (  0.000743    0.000268    0.000030 )
   M - matrix:
       0.000130   -0.000007    0.000000   (  0.000026    0.000007    0.000002 )
      -0.000007    0.000066   -0.000002   (  0.000007    0.000004    0.000001 )
       0.000000   -0.000002    0.000007   (  0.000002    0.000001    0.000000 )
    unit cell:
       2.20(18)  3.12(11)  9.3(4)       
      86(3)     90(5)     86(4)   
      V = 64(7) 
   UB - matrix:
       0.009630    0.001971    0.001134   (  0.001293    0.000466    0.000052 )
      -0.005476    0.006729    0.000807   (  0.000479    0.000173    0.000019 )
      -0.002789   -0.004044    0.002315   (  0.000743    0.000268    0.000030 )
   M - matrix:
       0.000130   -0.000007    0.000000   (  0.000026    0.000007    0.000002 )
      -0.000007    0.000066   -0.000002   (  0.000007    0.000004    0.000001 )
       0.000000   -0.000002    0.000007   (  0.000002    0.000001    0.000000 )
UB fit with 27 obs out of 283 (total:283,skipped:0) (9.54%)
    unit cell:
       2.20(18)  3.12(11)  9.3(4)       
      86(3)     90(5)     86(4)   
      V = 64(7) 
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 13:44:41 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:41 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: 983 peaks in the peak location table
983 peak locations are merged to 286 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 286 unindexed peaks to the CrysAlis peak table (286 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:41 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...
285 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 1726746281!
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: 285(sub) 285(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 285(sub) 285(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.09049
Make unit cell: 0.07646
Primitive unit cell refinement
UB fit with 6 obs out of 285 (total:285,skipped:0) (2.11%)
   UB - matrix:
       0.010121    0.001924    0.001034   (  0.001293    0.000466    0.000052 )
      -0.005404    0.006728    0.000790   (  0.000479    0.000173    0.000019 )
      -0.002913   -0.003981    0.002314   (  0.000743    0.000268    0.000030 )
   M - matrix:
       0.000065    0.000034    0.000003   (  0.000015    0.000008    0.000003 )
       0.000034    0.000047   -0.000004   (  0.000008    0.000006    0.000001 )
       0.000003   -0.000004    0.000007   (  0.000003    0.000001    0.000000 )
    unit cell:
       4.3(5)   5.1(7)  10(1)        
      67(12)  111(11)  133(18) 
      V = 154(20) 
   UB - matrix:
       0.007645    0.002856    0.001069   (  0.000870    0.000335    0.000045 )
       0.000506    0.004541    0.000628   (  0.001085    0.000418    0.000056 )
      -0.002412   -0.004210    0.002323   (  0.001196    0.000460    0.000062 )
   M - matrix:
       0.000065    0.000034    0.000003   (  0.000015    0.000008    0.000003 )
       0.000034    0.000047   -0.000004   (  0.000008    0.000006    0.000001 )
       0.000003   -0.000004    0.000007   (  0.000003    0.000001    0.000000 )
UB fit with 9 obs out of 285 (total:285,skipped:0) (3.16%)
    unit cell:
       4.3(5)   5.1(7)  10(1)        
      67(12)  111(11)  133(18) 
      V = 154(20) 
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 1726746281!
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: 286(sub) 286(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 286(sub) 286(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 6(sub) 16(all), aP(44, 0)    4.33    5.83    6.56 106.69  98.73 111.19 pr:    141.76, r:     141.76
Peak table: 286(sub) 286(all)
Best cell:     6 indexed, Niggli aP(44, 0):     4.33     5.83     6.56   106.69    98.73   111.19 prim:    141.76, red:     141.76
UM TTTSOLUTION  1:   2 6(sub) 16(all), aP(44, 0)    4.33    5.83    6.56 106.69  98.73 111.19 pr:    141.76, r:     141.76
Peak table: 286(sub) 286(all)
Best cell:     6 indexed, Niggli aP(44, 0):     4.33     5.83     6.56   106.69    98.73   111.19 prim:    141.76, red:     141.76
UM TTTSOLUTION  1:   3 6(sub) 16(all), aP(44, 0)    4.33    5.83    6.56 106.69  98.73 111.19 pr:    141.76, r:     141.76
Peak table: 286(sub) 286(all)
Best cell:     6 indexed, Niggli aP(44, 0):     4.33     5.83     6.56   106.69    98.73   111.19 prim:    141.76, red:     141.76
UM TTTSOLUTION  1:   4 6(sub) 16(all), aP(44, 0)    4.33    5.83    6.56 106.69  98.73 111.19 pr:    141.76, r:     141.76
Peak table: 286(sub) 286(all)
Best cell:     6 indexed, Niggli aP(44, 0):     4.33     5.83     6.56   106.69    98.73   111.19 prim:    141.76, red:     141.76
Make subset: 0.00004
Make T-vectors: 0.05194
Make unit cell: 0.04798
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 286 (total:286,skipped:0) (4.55%)
   UB - matrix:
      -0.005536   -0.003907   -0.002446   (  0.000870    0.000335    0.000045 )
       0.002654   -0.003070    0.000444   (  0.001085    0.000418    0.000056 )
      -0.002085   -0.000149    0.003349   (  0.001196    0.000460    0.000062 )
   M - matrix:
       0.000037    0.000011    0.000003   (  0.000001    0.000000    0.000001 )
       0.000011    0.000026    0.000005   (  0.000000    0.000000    0.000000 )
       0.000003    0.000005    0.000014   (  0.000001    0.000000    0.000000 )
    unit cell:
        4.39(6)  5.48(7)   7.01(12)       
      104(1)    93(1)    109(1)     
      V = 153(4) 
UB fit with 13 obs out of 286 (total:286,skipped:0) (4.55%)
   UB - matrix:
      -0.004859   -0.004016   -0.001862   (  0.000092    0.000010    0.000044 )
       0.002929   -0.003065    0.000558   (  0.000100    0.000011    0.000048 )
      -0.002271   -0.000135    0.003191   (  0.000118    0.000013    0.000057 )
   M - matrix:
       0.000037    0.000011    0.000003   (  0.000001    0.000000    0.000001 )
       0.000011    0.000026    0.000005   (  0.000000    0.000000    0.000000 )
       0.000003    0.000005    0.000014   (  0.000001    0.000000    0.000000 )
    unit cell:
        4.39(6)  5.48(7)   7.01(12)       
      104(1)    93(1)    109(1)     
      V = 153(4) 
UB fit with 16 obs out of 286 (total:286,skipped:0) (5.59%)
   UB - matrix:
      -0.004859   -0.004016   -0.001862   (  0.000092    0.000010    0.000044 )
       0.002929   -0.003065    0.000558   (  0.000100    0.000011    0.000048 )
      -0.002271   -0.000135    0.003191   (  0.000118    0.000013    0.000057 )
   M - matrix:
       0.000039    0.000010    0.000004   (  0.000002    0.000001    0.000001 )
       0.000010    0.000026    0.000005   (  0.000001    0.000000    0.000000 )
       0.000004    0.000005    0.000013   (  0.000001    0.000000    0.000000 )
    unit cell:
        4.28(9)  5.39(12)   7.16(14)       
      104(2)    96(2)     107(2)     
      V = 151(5) 
Primitive unit cell refinement
UB fit with 13 obs out of 286 (total:286,skipped:0) (4.55%)
   UB - matrix:
      -0.005536   -0.003907   -0.002446   (  0.000092    0.000010    0.000044 )
       0.002654   -0.003070    0.000444   (  0.000100    0.000011    0.000048 )
      -0.002085   -0.000149    0.003349   (  0.000118    0.000013    0.000057 )
   M - matrix:
       0.000037    0.000011    0.000003   (  0.000001    0.000000    0.000001 )
       0.000011    0.000026    0.000005   (  0.000000    0.000000    0.000000 )
       0.000003    0.000005    0.000014   (  0.000001    0.000000    0.000000 )
    unit cell:
        4.39(6)  5.48(7)   7.01(12)       
      104(1)    93(1)    109(1)     
      V = 153(4) 
   UB - matrix:
      -0.004859   -0.004016   -0.001862   (  0.000092    0.000010    0.000044 )
       0.002929   -0.003065    0.000558   (  0.000100    0.000011    0.000048 )
      -0.002271   -0.000135    0.003191   (  0.000118    0.000013    0.000057 )
   M - matrix:
       0.000037    0.000011    0.000003   (  0.000001    0.000000    0.000001 )
       0.000011    0.000026    0.000005   (  0.000000    0.000000    0.000000 )
       0.000003    0.000005    0.000014   (  0.000001    0.000000    0.000000 )
UB fit with 16 obs out of 286 (total:286,skipped:0) (5.59%)
    unit cell:
        4.39(6)  5.48(7)   7.01(12)       
      104(1)    93(1)    109(1)     
      V = 153(4) 
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 13:44:41 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:41 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: 1017 peaks in the peak location table
1017 peak locations are merged to 295 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 295 unindexed peaks to the CrysAlis peak table (295 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:41 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...
294 peak differences on 55 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 1726746281!
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: 294(sub) 294(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 294(sub) 294(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.10614
Make unit cell: 0.05553
Primitive unit cell refinement
UB fit with 2 obs out of 294 (total:294,skipped:0) (0.68%)
   UB - matrix:
      -0.005536   -0.003907   -0.002446   (  0.000092    0.000010    0.000044 )
       0.002654   -0.003070    0.000444   (  0.000100    0.000011    0.000048 )
      -0.002085   -0.000149    0.003349   (  0.000118    0.000013    0.000057 )
   M - matrix:
       0.000037    0.000011    0.000003   (  0.000001    0.000000    0.000001 )
       0.000011    0.000026    0.000005   (  0.000000    0.000000    0.000000 )
       0.000003    0.000005    0.000014   (  0.000001    0.000000    0.000000 )
    unit cell:
        4.33(5)  5.83(7)   6.56(11)       
      107(1)    99(1)    111(1)     
      V = 142(3) 
? singular matrix due to nobs<3 (nobs:2,count:294,pRefineOrientODX_CRY)
UB fit with 2 obs out of 294 (total:294,skipped:0) (0.68%)
    unit cell:
        4.33(5)  5.83(7)   6.56(11)       
      107(1)    99(1)    111(1)     
      V = 142(3) 
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 1726746282!
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: 295(sub) 295(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 295(sub) 295(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.06464
Make unit cell: 0.07090
   UB - matrix:
      -0.005536   -0.003907   -0.002446   (  0.000092    0.000010    0.000044 )
       0.002654   -0.003070    0.000444   (  0.000100    0.000011    0.000048 )
      -0.002085   -0.000149    0.003349   (  0.000118    0.000013    0.000057 )
   M - matrix:
       0.000037    0.000011    0.000003   (  0.000001    0.000000    0.000000 )
       0.000011    0.000026    0.000005   (  0.000000    0.000000    0.000000 )
       0.000003    0.000005    0.000014   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 295 (total:295,skipped:0) (4.75%)
    unit cell:
        4.39(6)  5.48(7)   7.01(11)       
      104(1)    93(1)    109(1)     
      V = 153(4) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
      -0.004892   -0.004007   -0.001900   (  0.000083    0.000007    0.000031 )
       0.003052   -0.003104    0.000690   (  0.000205    0.000016    0.000076 )
      -0.002389   -0.000100    0.003060   (  0.000152    0.000012    0.000056 )
   M - matrix:
       0.000039    0.000010    0.000004   (  0.000002    0.000001    0.000001 )
       0.000010    0.000026    0.000005   (  0.000001    0.000000    0.000000 )
       0.000004    0.000005    0.000013   (  0.000001    0.000000    0.000000 )
UB fit with 17 obs out of 295 (total:295,skipped:0) (5.76%)
    unit cell:
        4.28(8)  5.39(12)   7.16(14)       
      104(2)    96(2)     107(2)     
      V = 151(5) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:42 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:42 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: 1100 peaks in the peak location table
1100 peak locations are merged to 319 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 319 unindexed peaks to the CrysAlis peak table (319 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:42 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...
318 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 1726746282!
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: 318(sub) 318(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 318(sub) 318(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.10352
Make unit cell: 0.05196
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 1726746282!
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: 319(sub) 319(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 319(sub) 319(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 33(sub) 31(all), aP(31, 0)    4.01    5.17    7.03  76.72  82.69  81.35 pr:    139.59, r:     139.59
Peak table: 319(sub) 319(all)
Best cell:    33 indexed, Niggli aP(31, 0):     4.01     5.17     7.03    76.72    82.69    81.35 prim:    139.59, red:     139.59
UM TTTSOLUTION  1:   2 33(sub) 31(all), aP(31, 0)    4.01    5.17    7.03  76.72  82.69  81.35 pr:    139.59, r:     139.59
Peak table: 319(sub) 319(all)
Best cell:    33 indexed, Niggli aP(31, 0):     4.01     5.17     7.03    76.72    82.69    81.35 prim:    139.59, red:     139.59
UM TTTSOLUTION  1:   3 33(sub) 31(all), aP(31, 0)    4.01    5.17    7.03  76.72  82.69  81.35 pr:    139.59, r:     139.59
Peak table: 319(sub) 319(all)
Best cell:    33 indexed, Niggli aP(31, 0):     4.01     5.17     7.03    76.72    82.69    81.35 prim:    139.59, red:     139.59
UM TTTSOLUTION  1:   4 33(sub) 31(all), aP(31, 0)    4.01    5.17    7.03  76.72  82.69  81.35 pr:    139.59, r:     139.59
Peak table: 319(sub) 319(all)
Best cell:    33 indexed, Niggli aP(31, 0):     4.01     5.17     7.03    76.72    82.69    81.35 prim:    139.59, red:     139.59
Make subset: 0.00001
Make T-vectors: 0.03027
Make unit cell: 0.03141
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 20 obs out of 319 (total:319,skipped:0) (6.27%)
   UB - matrix:
      -0.004036    0.000856    0.002889   (  0.000083    0.000007    0.000031 )
       0.002180   -0.004489    0.001973   (  0.000205    0.000016    0.000076 )
       0.004418    0.002088    0.001154   (  0.000152    0.000012    0.000056 )
   M - matrix:
       0.000070   -0.000014   -0.000014   (  0.000005    0.000003    0.000001 )
      -0.000014    0.000015    0.000003   (  0.000003    0.000002    0.000001 )
      -0.000014    0.000003    0.000017   (  0.000001    0.000001    0.000000 )
    unit cell:
       3.59(15)  7.3(4)  6.6(4)       
      93(5)     70(5)   66(5)   
      V = 146(13) 
UB fit with 20 obs out of 319 (total:319,skipped:0) (6.27%)
   UB - matrix:
      -0.005908    0.002781    0.003285   (  0.000341    0.000325    0.000055 )
       0.000337   -0.002598    0.002361   (  0.000318    0.000303    0.000051 )
       0.005879    0.000510    0.000815   (  0.000204    0.000194    0.000033 )
   M - matrix:
       0.000070   -0.000014   -0.000014   (  0.000005    0.000003    0.000001 )
      -0.000014    0.000015    0.000003   (  0.000003    0.000002    0.000001 )
      -0.000014    0.000003    0.000017   (  0.000001    0.000001    0.000000 )
    unit cell:
       3.59(15)  7.3(4)  6.6(4)       
      93(5)     70(5)   66(5)   
      V = 146(13) 
UB fit with 31 obs out of 319 (total:319,skipped:0) (9.72%)
   UB - matrix:
      -0.005563    0.002547    0.003260   (  0.000386    0.000371    0.000035 )
       0.000365   -0.002619    0.002358   (  0.000191    0.000184    0.000018 )
       0.005832    0.000514    0.000808   (  0.000251    0.000241    0.000023 )
   M - matrix:
       0.000065   -0.000012   -0.000013   (  0.000005    0.000003    0.000001 )
      -0.000012    0.000014    0.000003   (  0.000003    0.000002    0.000001 )
      -0.000013    0.000003    0.000017   (  0.000001    0.000001    0.000000 )
    unit cell:
       3.63(18)  7.5(4)  6.6(3)       
      91(4)     70(5)   68(5)   
      V = 153(13) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 20 obs out of 319 (total:319,skipped:0) (6.27%)
   UB - matrix:
      -0.005908    0.002781    0.003285   (  0.000341    0.000325    0.000055 )
       0.000337   -0.002598    0.002361   (  0.000318    0.000303    0.000051 )
       0.005879    0.000510    0.000815   (  0.000204    0.000194    0.000033 )
   M - matrix:
       0.000070   -0.000014   -0.000014   (  0.000005    0.000003    0.000001 )
      -0.000014    0.000015    0.000003   (  0.000003    0.000002    0.000001 )
      -0.000014    0.000003    0.000017   (  0.000001    0.000001    0.000000 )
    unit cell:
       3.59(15)  7.3(4)  6.6(4)       
      93(5)     70(5)   66(5)   
      V = 146(13) 
   UB - matrix:
      -0.000205   -0.003355   -0.003153   (  0.000014    0.000018    0.000144 )
      -0.000102   -0.002337    0.002743   (  0.000018    0.000023    0.000188 )
      -0.007245   -0.000891   -0.000923   (  0.000023    0.000030    0.000237 )
   M - matrix:
       0.000053    0.000007    0.000007   (  0.000000    0.000000    0.000002 )
       0.000007    0.000018    0.000005   (  0.000000    0.000000    0.000001 )
       0.000007    0.000005    0.000018   (  0.000002    0.000001    0.000001 )
UB fit with 32 obs out of 319 (total:319,skipped:0) (10.03%)
    unit cell:
        3.62(3)  6.36(19)   6.2(2)       
      104(3)    100(3)     101(2)   
      V = 133(6) 
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 13:44:42 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:43 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: 1142 peaks in the peak location table
1142 peak locations are merged to 334 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 334 unindexed peaks to the CrysAlis peak table (334 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:43 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...
333 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 1726746283!
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: 333(sub) 333(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 333(sub) 333(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00006
Make T-vectors: 0.11138
Make unit cell: 0.06897
Primitive unit cell refinement
UB fit with 11 obs out of 333 (total:333,skipped:0) (3.30%)
   UB - matrix:
      -0.005908    0.002781    0.003285   (  0.000014    0.000018    0.000144 )
       0.000337   -0.002598    0.002361   (  0.000018    0.000023    0.000188 )
       0.005879    0.000510    0.000815   (  0.000023    0.000030    0.000237 )
   M - matrix:
       0.000091   -0.000026   -0.000023   (  0.000019    0.000009    0.000004 )
      -0.000026    0.000019    0.000012   (  0.000009    0.000008    0.000003 )
      -0.000023    0.000012    0.000018   (  0.000004    0.000003    0.000001 )
    unit cell:
        3.5(6)  8(1)   7.9(9)       
      115(12)  75(13) 64(15)  
      V = 156(30) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 8 obs out of 333 (total:333,skipped:0) (2.40%)
    unit cell:
        3.59(3)  6.4(2)   6.7(2)       
      101(3)    95(3)   102(3)   
      V = 146(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 1726746283!
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: 334(sub) 334(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 334(sub) 334(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.08752
Make unit cell: 0.06978
   UB - matrix:
      -0.000158   -0.003285   -0.002781   (  0.000014    0.000018    0.000144 )
      -0.000100   -0.002361    0.002598   (  0.000018    0.000023    0.000188 )
      -0.007205   -0.000815   -0.000510   (  0.000023    0.000030    0.000237 )
   M - matrix:
       0.000053    0.000007    0.000007   (  0.000000    0.000000    0.000002 )
       0.000007    0.000018    0.000005   (  0.000000    0.000000    0.000001 )
       0.000007    0.000005    0.000018   (  0.000002    0.000001    0.000001 )
UB fit with 28 obs out of 334 (total:334,skipped:0) (8.38%)
    unit cell:
        3.62(3)  6.36(19)   6.2(2)       
      104(3)    100(3)     101(2)   
      V = 133(6) 
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
      -0.000199   -0.003386   -0.003347   (  0.000015    0.000014    0.000141 )
      -0.000100   -0.002277    0.003099   (  0.000024    0.000022    0.000226 )
      -0.007174   -0.000820   -0.000566   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000052    0.000007    0.000004   (  0.000001    0.000000    0.000002 )
       0.000007    0.000017    0.000005   (  0.000000    0.000000    0.000001 )
       0.000004    0.000005    0.000021   (  0.000002    0.000001    0.000002 )
UB fit with 32 obs out of 334 (total:334,skipped:0) (9.58%)
    unit cell:
        3.60(4)  6.4(2)   5.7(2)       
      103(3)    95(3)   102(3)   
      V = 122(6) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:43 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:43 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: 1197 peaks in the peak location table
1197 peak locations are merged to 354 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 354 unindexed peaks to the CrysAlis peak table (354 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:43 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...
353 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 1726746283!
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: 353(sub) 353(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 353(sub) 353(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.13856
Make unit cell: 0.06776
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 1726746284!
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: 354(sub) 354(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 354(sub) 354(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.08748
Make unit cell: 0.07669
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 14 obs out of 354 (total:354,skipped:0) (3.95%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:44 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: 1222 peaks in the peak location table
1222 peak locations are merged to 362 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 362 unindexed peaks to the CrysAlis peak table (362 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:44 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...
361 peak differences on 67 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 1726746284!
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: 361(sub) 361(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 361(sub) 361(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.12898
Make unit cell: 0.04876
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 1726746284!
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: 362(sub) 362(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 362(sub) 362(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.08955
Make unit cell: 0.07178
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 14 obs out of 362 (total:362,skipped:0) (3.87%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

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

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:44 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: 1243 peaks in the peak location table
1243 peak locations are merged to 368 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 368 unindexed peaks to the CrysAlis peak table (368 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:44 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...
367 peak differences on 69 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 1726746284!
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: 367(sub) 367(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 367(sub) 367(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.13033
Make unit cell: 0.06010
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 1726746285!
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: 368(sub) 368(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 368(sub) 368(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.09840
Make unit cell: 0.08356
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 14 obs out of 368 (total:368,skipped:0) (3.80%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:45 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:45 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: 1268 peaks in the peak location table
1268 peak locations are merged to 382 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 382 unindexed peaks to the CrysAlis peak table (382 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:45 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...
381 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 1726746285!
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: 381(sub) 381(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 381(sub) 381(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00012
Make T-vectors: 0.14635
Make unit cell: 0.08900
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 1726746285!
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: 382(sub) 382(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 382(sub) 382(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.10313
Make unit cell: 0.07695
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 14 obs out of 382 (total:382,skipped:0) (3.66%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:46 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:46 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: 1302 peaks in the peak location table
1302 peak locations are merged to 391 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 391 unindexed peaks to the CrysAlis peak table (391 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:46 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...
390 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 1726746286!
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: 390(sub) 390(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 390(sub) 390(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.14596
Make unit cell: 0.08172
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 1726746286!
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: 391(sub) 391(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 391(sub) 391(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.11372
Make unit cell: 0.08379
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 15 obs out of 391 (total:391,skipped:0) (3.84%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:46 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:46 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: 1325 peaks in the peak location table
1325 peak locations are merged to 399 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 399 unindexed peaks to the CrysAlis peak table (399 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:46 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...
397 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 1726746286!
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: 397(sub) 397(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 397(sub) 397(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00010
Make T-vectors: 0.15440
Make unit cell: 0.08558
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 1726746286!
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: 399(sub) 399(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 399(sub) 399(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.11662
Make unit cell: 0.08030
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 15 obs out of 399 (total:399,skipped:0) (3.76%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:47 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: 1389 peaks in the peak location table
1389 peak locations are merged to 426 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 426 unindexed peaks to the CrysAlis peak table (426 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:47 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...
424 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 1726746287!
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: 424(sub) 424(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 424(sub) 424(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.14881
Make unit cell: 0.05605
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 1726746287!
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: 426(sub) 426(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 426(sub) 426(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.11636
Make unit cell: 0.07325
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 16 obs out of 426 (total:426,skipped:0) (3.76%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:48 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: 1432 peaks in the peak location table
1432 peak locations are merged to 440 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 440 unindexed peaks to the CrysAlis peak table (440 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:48 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...
438 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 1726746288!
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: 438(sub) 438(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 438(sub) 438(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 0.16285
Make unit cell: 0.06005
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 1726746288!
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: 440(sub) 440(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 440(sub) 440(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.13114
Make unit cell: 0.09897
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 16 obs out of 440 (total:440,skipped:0) (3.64%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:48 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:48 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: 1487 peaks in the peak location table
1487 peak locations are merged to 465 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 465 unindexed peaks to the CrysAlis peak table (465 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:48 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...
463 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 1726746289!
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: 463(sub) 463(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 463(sub) 463(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00011
Make T-vectors: 0.20089
Make unit cell: 0.08768
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 1726746289!
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: 465(sub) 465(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 465(sub) 465(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.13285
Make unit cell: 0.07336
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 19 obs out of 465 (total:465,skipped:0) (4.09%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:49 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:49 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: 1533 peaks in the peak location table
1533 peak locations are merged to 481 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 481 unindexed peaks to the CrysAlis peak table (481 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:49 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...
479 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 1726746289!
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: 479(sub) 479(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 479(sub) 479(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00012
Make T-vectors: 0.20742
Make unit cell: 0.08355
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 1726746289!
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: 481(sub) 481(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 481(sub) 481(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 0.14386
Make unit cell: 0.09045
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 19 obs out of 481 (total:481,skipped:0) (3.95%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:50 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:50 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: 1626 peaks in the peak location table
1626 peak locations are merged to 503 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 503 unindexed peaks to the CrysAlis peak table (503 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:50 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...
501 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 1726746290!
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
Peak table: 500(sub) 501(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 501(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00382
Make T-vectors: 0.80521
Make unit cell: 0.29979
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 1726746291!
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
Peak table: 500(sub) 503(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 503(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00381
Make T-vectors: 0.57721
Make unit cell: 0.33000
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 19 obs out of 503 (total:503,skipped:0) (3.78%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:52 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:52 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: 1782 peaks in the peak location table
1782 peak locations are merged to 551 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 551 unindexed peaks to the CrysAlis peak table (551 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:52 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...
549 peak differences on 100 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 1726746292!
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
Peak table: 500(sub) 549(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 549(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00371
Make T-vectors: 0.85325
Make unit cell: 0.30733
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 1726746294!
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
Peak table: 500(sub) 551(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 551(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00383
Make T-vectors: 0.63287
Make unit cell: 0.31615
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 20 obs out of 551 (total:551,skipped:0) (3.63%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:55 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:55 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: 1890 peaks in the peak location table
1890 peak locations are merged to 589 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 589 unindexed peaks to the CrysAlis peak table (589 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:55 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...
585 peak differences on 109 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 1726746295!
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
Peak table: 500(sub) 585(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 585(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00426
Make T-vectors: 1.04698
Make unit cell: 0.34912
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 1726746296!
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
Peak table: 500(sub) 589(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 589(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00440
Make T-vectors: 0.74376
Make unit cell: 0.37980
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 21 obs out of 589 (total:589,skipped:0) (3.57%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:44:58 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:44:58 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: 2072 peaks in the peak location table
2072 peak locations are merged to 646 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 646 unindexed peaks to the CrysAlis peak table (646 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:44:58 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...
642 peak differences on 121 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 1726746298!
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
Peak table: 500(sub) 642(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 642(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00454
Make T-vectors: 1.09581
Make unit cell: 0.38291
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 1726746299!
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
Peak table: 500(sub) 646(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 646(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00465
Make T-vectors: 0.75083
Make unit cell: 0.38167
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 23 obs out of 646 (total:646,skipped:0) (3.56%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:45:01 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:45:01 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: 2312 peaks in the peak location table
2312 peak locations are merged to 714 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 714 unindexed peaks to the CrysAlis peak table (714 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:45:01 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...
710 peak differences on 133 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 1726746301!
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
Peak table: 500(sub) 710(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 710(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00518
Make T-vectors: 1.25486
Make unit cell: 0.39946
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 1726746303!
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
Peak table: 500(sub) 714(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 714(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00454
Make T-vectors: 0.82051
Make unit cell: 0.36163
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 29 obs out of 714 (total:714,skipped:0) (4.06%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:45:04 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:45:04 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: 2568 peaks in the peak location table
2568 peak locations are merged to 791 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 791 unindexed peaks to the CrysAlis peak table (791 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:45:04 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...
787 peak differences on 147 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 1726746304!
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
Peak table: 500(sub) 787(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 787(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00471
Make T-vectors: 1.25594
Make unit cell: 0.37653
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 1726746306!
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
Peak table: 500(sub) 791(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 791(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00465
Make T-vectors: 0.86853
Make unit cell: 0.36547
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 34 obs out of 791 (total:791,skipped:0) (4.30%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 13:45:07 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: 2819 peaks in the peak location table
2819 peak locations are merged to 847 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 847 unindexed peaks to the CrysAlis peak table (847 with profile info)

! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
AUTO INFO: Reallocating peak table for 1696 peaks
AUTO INFO: 2819 peaks in the peak location table
2819 peak locations are merged to 881 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 881 unindexed peaks to the CrysAlis peak table (881 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:45:08 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...
877 peak differences on 161 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 1726746308!
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
Peak table: 500(sub) 877(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00481
Make T-vectors: 1.40116
Make unit cell: 0.37832
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 1726746310!
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
Peak table: 500(sub) 881(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00497
Make T-vectors: 0.97631
Make unit cell: 0.37046
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 37 obs out of 881 (total:881,skipped:0) (4.20%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 13:45:11 2024)
*******************************************************************************************************

UB fit with 37 obs out of 881 (total:881,skipped:0) (4.20%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:45:11 2024)
*******************************************************************************************************

AUTO INFO: Dirax started...
877 peak differences on 161 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 1726746311!
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
Peak table: 500(sub) 877(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 877(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00483
Make T-vectors: 1.36007
Make unit cell: 0.39501
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 1726746313!
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
Peak table: 500(sub) 881(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 881(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00468
Make T-vectors: 0.97402
Make unit cell: 0.34745
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
UB fit with 37 obs out of 881 (total:881,skipped:0) (4.20%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 13:45:14 2024)
*******************************************************************************************************

UB fit with 37 obs out of 881 (total:881,skipped:0) (4.20%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 13:45:15 2024)
*******************************************************************************************************

Bravais lattice type: P
2819 peak locations are merged to 881 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 881 unindexed peaks to the CrysAlis peak table (881 with profile info)

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

  ?

	4.200 %(37/881)

  cell not found
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 13:45:15 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 13:45:15 2024)
ID: 16048; threads 61; handles 1569; mem 600788.00 (5962440.00)kB; time: 3d 1h 49m 20s

MEMORY INFO: Memory PF:12379.0, Ph:7172.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1568, Memory: PF:586.7,peak PF: 966.5, WS: 206.6, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:1.2 (#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:12381.0, Ph:7172.0, V:5824.0;  
MEMORY INFO: Process info - Handles: 1568, Memory: PF:588.5,peak PF: 966.5, WS: 208.4, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:1.2 (#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 13:45:15 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   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
      1.00400 (    0.00059 )     1.00400 (    0.00088 )     1.00400 (    0.01391 )
     90.00000 (    0.52427 )    90.00000 (    0.33271 )    90.00000 (    0.06277 )
  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)
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 13:45:16 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   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=193, 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=193, 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=193, 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=193, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=144, end=193,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_144.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_144.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_144.rpb
PROFFITPEAK info: 2790 peaks in the peak location table
UB fit with 46 obs out of 982 (total:982,skipped:0) (4.68%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
********************** 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: 982
#indexed refl 47, indexation with best UB:  4.7862%

Lattice: 1.0040 1.0040 1.0040 90.000 90.000 90.000 1.012
Rotation: 0.500 0.000 -0.250

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 47 obs out of 982 (total:982,skipped:0) (4.79%)
   UB - matrix:
       0.025000   -0.000109   -0.000001   (  0.000015    0.000014    0.000141 )
       0.000109    0.024999    0.000218   (  0.000024    0.000022    0.000226 )
       0.000000   -0.000218    0.024999   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
OTKP changes: 46 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: 46 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: 46 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: 46 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: 46 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: 46 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 47 obs out of 982 (total:982,skipped:0) (4.79%)
   UB - matrix:
       0.025000   -0.000109   -0.000001   (  0.000015    0.000014    0.000141 )
       0.000109    0.024999    0.000218   (  0.000024    0.000022    0.000226 )
       0.000000   -0.000218    0.024999   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
OTKP changes: 46 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: 46 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: 46 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: 46 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: 46 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: 46 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
982 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 - -11.750,193 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: 0 refl (0 shortened)
HKL list info: 0 refl (0 shortened)
HKL list warning: list with no reflections!
? 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 13:45:18 2024
DC PROFFIT INFO: Proffit peak failed!

Process information (Thu Sep 19 13:45:19 2024)
ID: 16048; threads 61; handles 1569; mem 601588.00 (5962192.00)kB; time: 3d 1h 49m 23s

MEMORY INFO: Memory PF:12349.0, Ph:7153.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1568, Memory: PF:587.5,peak PF: 966.5, WS: 207.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.3 (#30)
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 13:45:19 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 13:45:19 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 13:45:19 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: 2 skipped due to low intensity
PEAK EXTRACT INFO: 1 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.04deg e2=0.04deg
Realloc peak table for 21 peaks
Realloc peak location table for 21 peaks
PEAK EXTRACT INFO: 18 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: 18 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   7.216   2.680    27.5      246.4    25.2
       5   2.434   1.953    13.7      105.8     8.2
       5   1.942   1.352     8.4       41.4     4.5
       3   1.311   1.110    15.5       94.7     3.5
All:
      18   7.216   1.110    16.4      125.1    11.1
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5   7.216   2.680    27.5      246.4    25.2
      10   7.216   1.953    20.6      176.1    16.7
      15   7.216   1.352    16.5      131.2    12.6
      18   7.216   1.110    16.4      125.1    11.1
All:
      18   7.216   1.110    16.4      125.1    11.1
Realloc peak table for 118 peaks
Realloc peak location table for 118 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 18 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:45:19 2024

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

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
18 peak locations are merged to 18 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 18 unindexed peaks to the CrysAlis peak table (18 with profile info)

AUTO INFO: Finished at Thu Sep 19 13:45:19 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 13:45:20 2024)
ID: 16048; threads 61; handles 1569; mem 603416.00 (5962192.00)kB; time: 3d 1h 49m 24s

MEMORY INFO: Memory PF:12351.0, Ph:7158.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1568, Memory: PF:589.3,peak PF: 966.5, WS: 209.6, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:25.3 (#30)
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:12353.0, Ph:7158.0, V:5824.0;  
MEMORY INFO: Process info - Handles: 1568, Memory: PF:591.1,peak PF: 966.5, WS: 211.4, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:27.1 (#31)
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 13:45:20 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   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
      1.00400 (    0.00059 )     1.00400 (    0.00088 )     1.00400 (    0.01391 )
     90.00000 (    0.52427 )    90.00000 (    0.33271 )    90.00000 (    0.06277 )
  V =         1.01
Selected cell (from UM rr/UM ttt/UM f):
 1     1.0040     1.0040     1.0040    90.0000    90.0000    90.0000         cF
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 13:45:20 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   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=209, 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 (117,max:118)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=209, 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=209, 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=209, 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=209, 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=209, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=160, end=209,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_160.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_160.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_160.rpb
PROFFITPEAK info: 3062 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
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 55 obs out of 1084 (total:1084,skipped:0) (5.07%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
********************** 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: 1084
#indexed refl 60, indexation with best UB:  5.5351%

Lattice: 1.0040 1.0040 1.0040 90.000 90.000 90.000 1.012
Rotation: -0.250 0.000 1.000

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 60 obs out of 1084 (total:1084,skipped:0) (5.54%)
   UB - matrix:
       0.024996    0.000436   -0.000002   (  0.000015    0.000014    0.000141 )
      -0.000436    0.024996   -0.000109   (  0.000024    0.000022    0.000226 )
       0.000000    0.000109    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 13 pars)...
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 12 pars)...
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 11 pars)...
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 10 pars)...
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 10 pars)...
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 9 pars)...
UB fit with 60 obs out of 1084 (total:1084,skipped:0) (5.54%)
   UB - matrix:
       0.024996    0.000436   -0.000002   (  0.000015    0.000014    0.000141 )
      -0.000436    0.024996   -0.000109   (  0.000024    0.000022    0.000226 )
       0.000000    0.000109    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 13 pars)...
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 12 pars)...
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 11 pars)...
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 10 pars)...
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 10 pars)...
OTKP changes: 53 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 9 pars)...
1084 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 - -7.750,209 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=209, 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=209, 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=209, 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=209, 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=209, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=160, end=209,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_160.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_160.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_160.rpb
! 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 13:45:22 2024
DC PROFFIT INFO: Proffit peak failed!
DC FULLAUTOANALYSECONCURRENT

Process information (Thu Sep 19 13:45:28 2024)
ID: 16048; threads 61; handles 1569; mem 604920.00 (5962440.00)kB; time: 3d 1h 49m 33s

MEMORY INFO: Memory PF:12363.0, Ph:7166.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1568, Memory: PF:590.7,peak PF: 966.5, WS: 210.4, 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!
 
LDB: failed to add experiment to database

Process information (Thu Sep 19 13:45:29 2024)
ID: 16048; threads 61; handles 1571; mem 616884.00 (5962440.00)kB; time: 3d 1h 49m 33s

MEMORY INFO: Memory PF:12377.0, Ph:7165.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1568, Memory: PF:602.4,peak PF: 966.5, WS: 221.7, 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 13:45:29 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 13:45:29 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 13:45:29 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: 2 skipped due to low intensity
PEAK EXTRACT INFO: 1 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.04deg e2=0.04deg
Realloc peak table for 21 peaks
Realloc peak location table for 21 peaks
PEAK EXTRACT INFO: 18 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: 18 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   7.216   2.680    27.5      246.4    25.2
       5   2.434   1.953    13.7      105.8     8.2
       5   1.942   1.352     8.4       41.4     4.5
       3   1.311   1.110    15.5       94.7     3.5
All:
      18   7.216   1.110    16.4      125.1    11.1
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5   7.216   2.680    27.5      246.4    25.2
      10   7.216   1.953    20.6      176.1    16.7
      15   7.216   1.352    16.5      131.2    12.6
      18   7.216   1.110    16.4      125.1    11.1
All:
      18   7.216   1.110    16.4      125.1    11.1
Realloc peak table for 118 peaks
Realloc peak location table for 118 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 18 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:45:29 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:45:29 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 13:45:29 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:45:29 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 13:45:29 2024)
*******************************************************************************************************

18 peak locations are merged to 18 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 18 unindexed peaks to the CrysAlis peak table (18 with profile info)

AUTO INFO: Finished at Thu Sep 19 13:45:29 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 13:45:30 2024)
ID: 16048; threads 61; handles 1569; mem 615860.00 (5962440.00)kB; time: 3d 1h 49m 34s

MEMORY INFO: Memory PF:12375.0, Ph:7168.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1568, Memory: PF:601.4,peak PF: 966.5, WS: 220.8, 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!
 
MEMORY INFO: Memory PF:12378.0, Ph:7168.0, V:5824.0;  
MEMORY INFO: Process info - Handles: 1568, Memory: PF:603.2,peak PF: 966.5, WS: 222.6, 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 13:45:30 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   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
      1.00400 (    0.00059 )     1.00400 (    0.00088 )     1.00400 (    0.01391 )
     90.00000 (    0.52427 )    90.00000 (    0.33271 )    90.00000 (    0.06277 )
  V =         1.01
Selected cell (from UM rr/UM ttt/UM f):
44     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 13:45:30 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   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, 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 (117,max:118)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, 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=251, 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=251, 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=251, 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=251, 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=251, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=202, end=251,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_202.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_202.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_202.rpb
PROFFITPEAK info: 3709 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
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 65 obs out of 1322 (total:1322,skipped:0) (4.92%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000015    0.000014    0.000141 )
       0.000000    0.025000    0.000000   (  0.000024    0.000022    0.000226 )
       0.000000    0.000000    0.025000   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
********************** 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: 1322
#indexed refl 72, indexation with best UB:  5.4463%

Lattice: 1.0040 1.0040 1.0040 90.000 90.000 90.000 1.012
Rotation: 1.500 0.000 1.000

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 72 obs out of 1322 (total:1322,skipped:0) (5.45%)
   UB - matrix:
       0.024996    0.000436    0.000011   (  0.000015    0.000014    0.000141 )
      -0.000436    0.024988    0.000654   (  0.000024    0.000022    0.000226 )
       0.000000   -0.000654    0.024991   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
OTKP changes: 64 1 1 1 
New UB matrix singular.
OTKP changes: 64 1 1 1 
New UB matrix singular.
OTKP changes: 64 1 1 1 
New UB matrix singular.
OTKP changes: 64 1 1 1 
New UB matrix singular.
OTKP changes: 64 1 1 1 
New UB matrix singular.
OTKP changes: 64 1 1 1 
New UB matrix singular.
UB fit with 72 obs out of 1322 (total:1322,skipped:0) (5.45%)
   UB - matrix:
       0.024996    0.000436    0.000011   (  0.000015    0.000014    0.000141 )
      -0.000436    0.024988    0.000654   (  0.000024    0.000022    0.000226 )
       0.000000   -0.000654    0.024991   (  0.000036    0.000033    0.000346 )
   M - matrix:
       0.000625    0.000000    0.000000   (  0.000001    0.000001    0.000004 )
       0.000000    0.000625    0.000000   (  0.000001    0.000001    0.000006 )
       0.000000    0.000000    0.000625   (  0.000004    0.000006    0.000017 )
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
OTKP changes: 64 1 1 1 
New UB matrix singular.
OTKP changes: 64 1 1 1 
New UB matrix singular.
OTKP changes: 64 1 1 1 
New UB matrix singular.
OTKP changes: 64 1 1 1 
New UB matrix singular.
OTKP changes: 64 1 1 1 
New UB matrix singular.
OTKP changes: 64 1 1 1 
New UB matrix singular.
1322 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 - 2.750,251 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)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 72 obs out of 1322 (total:1322,skipped:0) (5.45%)
    unit cell:
       1.0040(6)  1.0040(9)  1.004(14)       
      90.0(5)    90.0(3)    90.00(6)   
      V = 1.012(14) 
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
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 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
New UB matrix singular.
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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)...
New UB matrix singular.
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 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 5 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 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 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 5 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 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 5 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
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 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 5 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 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 2 used reflections and 5 pars)...
New UB matrix singular.
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)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 5 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 2 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)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
New UB matrix singular.
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 5 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
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 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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)...
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 2 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)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
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 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 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 2 used reflections and 5 pars)...
New UB matrix singular.
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)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 4 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 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 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 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 72 obs out of 1322 (total:1322,skipped:0) (5.45%)
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=251, 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=251, 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=251, 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=251, 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=251, 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
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end 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=251, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=202, end=251,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_202.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_202.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_202.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
0 of 1 peaks identified as outliers and rejected
1 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
1 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1.tabbin file
1 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.02- 1.02  |         1    |    0.014 ( 0.000)   |    0.025 ( 0.000)   |    1.977 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.02- 1.02  |         1    |    0.014 ( 0.000)   |    0.025 ( 0.000)   |    1.977 ( 0.000)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 2.750,251 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=251, 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=251, 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=251, 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=251, 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=251, 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
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
! ROTATION PATTERN SIMULATION WARNING: Unexpected end 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=251, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=202, end=251,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_202.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_202.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_202.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
0 of 1 peaks identified as outliers and rejected
1 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
1 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1.tabbin file
1 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.02- 1.02  |         1    |    0.014 ( 0.000)   |    0.025 ( 0.000)   |    1.977 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  1.02- 1.02  |         1    |    0.014 ( 0.000)   |    0.025 ( 0.000)   |    1.977 ( 0.000)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.4  |         1    |    0.014 ( 0.000)   |    0.025 ( 0.000)   |    1.977 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.4  |         1    |    0.014 ( 0.000)   |    0.025 ( 0.000)   |    1.977 ( 0.000)   |

Too few strong peaks to use incidence angle mask size adjustment
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
Maximum peak integral for reflections I/sig<=    100 - raw:      2676 lp-corr:         3
Maximum peak integral for reflections I/sig<=  10000 - raw:      2676 lp-corr:         3
PROFFITPEAK - Finished at Thu Sep 19 13:45:35 2024
PROFFITMAIN - Started at Thu Sep 19 13:45:35 2024

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
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), 
Run 1 Omega scan: (-60.000 - 2.750,251 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: 2 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
Cell refinement skipped due to low number of extracted reflection positions
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
Smart background used for integration: frame range=       1
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
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=251, 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=251, 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=251, 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=251, 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=251, 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=251, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=202, end=251,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_202.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_202.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_202.rpb
! ROTATION PATTERN SIMULATION WARNING: Unexpected end of reflection list encountered
Discarded reflections (end of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 1 ***

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.rrpprof
1 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 13:45:35 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto
Laue class: 1bar - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - 2.750,251 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-7.0000 max=-7.0000
PROFFIT INFO: signal sum lp corr: min=-0.1750 max=-0.1750
PROFFIT INFO: background sum: min=12.0000 max=12.0000
PROFFIT INFO: background sum sig2: min=37.0000 max=37.0000
PROFFIT INFO: num of signal pixels: min=37 max=37
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10            1    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall            1    100.00%
Overall                   0.00% overlapped pixels
 

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.tmp
Laue: 0, Friedel: 1
No reflections in input file
*************************************************
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:-999999.000,used system gain:1.0)!

? CrysAlisPro silent exception: fileio failure ? RRP file without valid reflections (pTmpToHKLEVALRINT) (Thu Sep 19 13:45:36 2024)
? RRP file without valid reflections (pTmpToHKLEVALRINT)

Process information (Thu Sep 19 13:45:37 2024)
ID: 16048; threads 61; handles 1569; mem 774524.00 (6120536.00)kB; time: 3d 1h 49m 41s

MEMORY INFO: Memory PF:12543.0, Ph:7336.0, V:5977.0;  
MEMORY INFO: Process info - Handles: 1568, Memory: PF:756.4,peak PF: 966.5, WS: 376.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:180.0 (#36)
MEMORY INFO: Tracker: RED 182.8 (#17)
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 13:45:37 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.run
AUTO INFO: Clearing peak tables (hunting=1000000 peaks,xyz=1000000 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 13:45:37 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: 4784 peaks in the peak location table
4784 peak locations are merged to 1533 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1533 unindexed peaks to the CrysAlis peak table (1533 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:45:38 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...
1526 peak differences on 279 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 1726746338!
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
Peak table: 500(sub) 1526(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1526(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 18(sub) 59(all), aP(44, 0)    2.08    3.18    6.31  92.21  96.49 102.07 pr:     40.34, r:      40.34
UM TTTSOLUTION  2:   2 16(sub) 56(all), aP(31, 0)    2.13    3.06    5.55  82.53  89.70  77.77 pr:     35.11, r:      35.11
UM TTTSOLUTION  3:   3 14(sub) 40(all), aP(31, 0)    3.04    3.19    8.32  83.80  87.65  66.24 pr:     73.32, r:      73.32
Peak table: 500(sub) 1526(all)
Best cell:    18 indexed, Niggli aP(44, 0):     2.08     3.18     6.31    92.21    96.49   102.07 prim:     40.34, red:      40.34
UM TTTSOLUTION  1:   4 18(sub) 59(all), aP(44, 0)    2.08    3.18    6.31  92.21  96.49 102.07 pr:     40.34, r:      40.34
UM TTTSOLUTION  2:   5 16(sub) 56(all), aP(31, 0)    2.13    3.06    5.55  82.53  89.70  77.77 pr:     35.11, r:      35.11
UM TTTSOLUTION  3:   6 14(sub) 40(all), aP(31, 0)    3.04    3.19    8.32  83.80  87.65  66.24 pr:     73.32, r:      73.32
Peak table: 500(sub) 1526(all)
Best cell:    18 indexed, Niggli aP(44, 0):     2.08     3.18     6.31    92.21    96.49   102.07 prim:     40.34, red:      40.34
UM TTTSOLUTION  1:   7 18(sub) 59(all), aP(44, 0)    2.08    3.18    6.31  92.21  96.49 102.07 pr:     40.34, r:      40.34
UM TTTSOLUTION  2:   8 16(sub) 56(all), aP(31, 0)    2.13    3.06    5.55  82.53  89.70  77.77 pr:     35.11, r:      35.11
UM TTTSOLUTION  3:   9 14(sub) 40(all), aP(31, 0)    3.04    3.19    8.32  83.80  87.65  66.24 pr:     73.32, r:      73.32
Peak table: 500(sub) 1526(all)
Best cell:    18 indexed, Niggli aP(44, 0):     2.08     3.18     6.31    92.21    96.49   102.07 prim:     40.34, red:      40.34
UM TTTSOLUTION  1:  10 18(sub) 59(all), aP(44, 0)    2.08    3.18    6.31  92.21  96.49 102.07 pr:     40.34, r:      40.34
UM TTTSOLUTION  2:  11 16(sub) 56(all), aP(31, 0)    2.13    3.06    5.55  82.53  89.70  77.77 pr:     35.11, r:      35.11
UM TTTSOLUTION  3:  12 14(sub) 40(all), aP(31, 0)    3.04    3.19    8.32  83.80  87.65  66.24 pr:     73.32, r:      73.32
Peak table: 500(sub) 1526(all)
Best cell:    18 indexed, Niggli aP(44, 0):     2.08     3.18     6.31    92.21    96.49   102.07 prim:     40.34, red:      40.34
Make subset: 0.00375
Make T-vectors: 1.29397
Make unit cell: 0.31062
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 43 obs out of 1526 (total:1526,skipped:0) (2.82%)
   UB - matrix:
      -0.007305   -0.007407   -0.000180   (  0.000000    0.000000    0.000000 )
      -0.010001    0.003264    0.000038   (  0.000000    0.000000    0.000000 )
      -0.001312   -0.000154   -0.004010   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000146    0.000022    0.000004   (  0.000003    0.000002    0.000000 )
       0.000022    0.000065    0.000001   (  0.000002    0.000002    0.000000 )
       0.000004    0.000001    0.000016   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.14(3)  3.20(4)   6.33(2)       
      89.9(5)  94.9(6)  103(1)    
      V = 42.1(9) 
UB fit with 43 obs out of 1526 (total:1526,skipped:0) (2.82%)
   UB - matrix:
      -0.007077   -0.007393   -0.000022   (  0.000078    0.000101    0.000021 )
      -0.009751    0.003157    0.000047   (  0.000137    0.000177    0.000037 )
      -0.001127   -0.000059   -0.003979   (  0.000047    0.000061    0.000013 )
   M - matrix:
       0.000146    0.000022    0.000004   (  0.000003    0.000002    0.000000 )
       0.000022    0.000065    0.000001   (  0.000002    0.000002    0.000000 )
       0.000004    0.000001    0.000016   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.14(3)  3.20(4)   6.33(2)       
      89.9(5)  94.9(6)  103(1)    
      V = 42.1(9) 
UB fit with 59 obs out of 1526 (total:1526,skipped:0) (3.87%)
   UB - matrix:
      -0.007028   -0.007261    0.000002   (  0.000074    0.000109    0.000019 )
      -0.009609    0.003148    0.000041   (  0.000088    0.000130    0.000022 )
      -0.001070   -0.000005   -0.003968   (  0.000039    0.000057    0.000010 )
   M - matrix:
       0.000143    0.000021    0.000004   (  0.000002    0.000002    0.000000 )
       0.000021    0.000063    0.000000   (  0.000002    0.000002    0.000000 )
       0.000004    0.000000    0.000016   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.16(3)  3.25(4)   6.346(16)       
      89.2(4)  94.7(5)  103(1)      
      V = 43.3(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 43 obs out of 1526 (total:1526,skipped:0) (2.82%)
   UB - matrix:
      -0.007077   -0.007393   -0.000022   (  0.000078    0.000101    0.000021 )
      -0.009751    0.003157    0.000047   (  0.000137    0.000177    0.000037 )
      -0.001127   -0.000059   -0.003979   (  0.000047    0.000061    0.000013 )
   M - matrix:
       0.000146    0.000022    0.000004   (  0.000003    0.000002    0.000000 )
       0.000022    0.000065    0.000001   (  0.000002    0.000002    0.000000 )
       0.000004    0.000001    0.000016   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.14(3)  3.20(4)   6.33(2)       
      89.9(5)  94.9(6)  103(1)    
      V = 42.1(9) 
   UB - matrix:
      -0.007028    0.007261   -0.000002   (  0.000074    0.000109    0.000019 )
      -0.009609   -0.003148   -0.000041   (  0.000088    0.000130    0.000022 )
      -0.001070    0.000005    0.003968   (  0.000039    0.000057    0.000010 )
   M - matrix:
       0.000143   -0.000021   -0.000004   (  0.000002    0.000002    0.000000 )
      -0.000021    0.000063    0.000000   (  0.000002    0.000002    0.000000 )
      -0.000004    0.000000    0.000016   (  0.000000    0.000000    0.000000 )
UB fit with 59 obs out of 1526 (total:1526,skipped:0) (3.87%)
    unit cell:
       2.16(3)  3.25(4)  6.346(16)       
      89.2(4)  85.3(5)  77(1)      
      V = 43.3(7) 
   UB - matrix:
      -0.007081    0.007588   -0.000072   (  0.000153    0.000212    0.000031 )
      -0.009133   -0.003164   -0.000068   (  0.000151    0.000210    0.000031 )
      -0.000899    0.000080    0.003949   (  0.000074    0.000103    0.000015 )
   M - matrix:
       0.000134   -0.000025   -0.000002   (  0.000004    0.000003    0.000000 )
      -0.000025    0.000068   -0.000000   (  0.000003    0.000003    0.000000 )
      -0.000002   -0.000000    0.000016   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 1533 (total:1533,skipped:0) (5.87%)
    unit cell:
       2.25(5)  3.16(7)  6.36(2)       
      89.2(8)  86.9(7)  75(2)    
      V = 44(1) 
   UB - matrix:
      -0.007153    0.007954   -0.000080   (  0.000121    0.000163    0.000029 )
      -0.009305   -0.002818   -0.000031   (  0.000140    0.000189    0.000034 )
      -0.000816    0.000070    0.003940   (  0.000062    0.000084    0.000015 )
   M - matrix:
       0.000138   -0.000031   -0.000002   (  0.000003    0.000002    0.000000 )
      -0.000031    0.000071   -0.000000   (  0.000002    0.000003    0.000000 )
      -0.000002   -0.000000    0.000016   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 1533 (total:1533,skipped:0) (6.33%)
    unit cell:
       2.25(4)  3.13(5)  6.38(2)       
      88.6(7)  86.8(7)  72(2)    
      V = 43(1) 
   UB - matrix:
      -0.007121    0.007990   -0.000076   (  0.000081    0.000112    0.000025 )
      -0.009208   -0.002862   -0.000007   (  0.000104    0.000143    0.000032 )
      -0.000744    0.000053    0.003918   (  0.000049    0.000068    0.000015 )
   M - matrix:
       0.000136   -0.000031   -0.000002   (  0.000002    0.000002    0.000000 )
      -0.000031    0.000072   -0.000000   (  0.000002    0.000002    0.000000 )
      -0.000002   -0.000000    0.000015   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 1533 (total:1533,skipped:0) (6.33%)
    unit cell:
       2.27(3)  3.11(4)  6.42(2)       
      88.4(6)  86.7(6)  72(1)    
      V = 42.9(8) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 7.1%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 16.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 3.6%
 New detector origin: x=387.500 y=192.500 (17.6% indexed)
FINDCENTERHKLSHIFT INFO: indexation on full set 8.3%; starting indexation 7.1%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

   UB - matrix:
      -0.007690    0.007220    0.000111   (  0.000096    0.000118    0.000021 )
      -0.008910   -0.003083    0.000055   (  0.000081    0.000100    0.000018 )
      -0.000423    0.000219    0.003652   (  0.000039    0.000048    0.000009 )
   M - matrix:
       0.000139   -0.000028   -0.000003   (  0.000002    0.000001    0.000000 )
      -0.000028    0.000062    0.000001   (  0.000001    0.000002    0.000000 )
      -0.000003    0.000001    0.000013   (  0.000000    0.000000    0.000000 )
UB fit with 126 obs out of 1533 (total:1533,skipped:0) (8.22%)
    unit cell:
       2.24(2)  3.36(4)  6.888(16)       
      91.8(4)  86.9(4)  72(1)      
      V = 49.3(8) 
   UB - matrix:
      -0.007669    0.007189    0.000128   (  0.000089    0.000109    0.000019 )
      -0.008936   -0.003057    0.000053   (  0.000078    0.000096    0.000017 )
      -0.000442    0.000244    0.003642   (  0.000038    0.000046    0.000008 )
   M - matrix:
       0.000139   -0.000028   -0.000003   (  0.000002    0.000001    0.000000 )
      -0.000028    0.000061    0.000002   (  0.000001    0.000002    0.000000 )
      -0.000003    0.000002    0.000013   (  0.000000    0.000000    0.000000 )
UB fit with 126 obs out of 1533 (total:1533,skipped:0) (8.22%)
    unit cell:
       2.24(2)  3.37(4)  6.909(15)       
      92.2(4)  86.8(4)  72.5(10)   
      V = 49.6(8) 
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 13:45:40 2024)
*******************************************************************************************************

Bravais lattice type: P
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
4784 peak locations are merged to 1533 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1533 unindexed peaks to the CrysAlis peak table (1533 with profile info)

   UB - matrix:
      -0.007669    0.007189    0.000128   (  0.000089    0.000109    0.000019 )
      -0.008936   -0.003057    0.000053   (  0.000078    0.000096    0.000017 )
      -0.000442    0.000244    0.003642   (  0.000038    0.000046    0.000008 )
   M - matrix:
       0.000139   -0.000028   -0.000003   (  0.000002    0.000001    0.000000 )
      -0.000028    0.000061    0.000002   (  0.000001    0.000002    0.000000 )
      -0.000003    0.000002    0.000013   (  0.000000    0.000000    0.000000 )
UB fit with 126 obs out of 1533 (total:1533,skipped:0) (8.22%)
    unit cell:
       2.24(2)  3.37(4)  6.909(15)       
      92.2(4)  86.8(4)  72.5(10)   
      V = 49.6(8) 
AUTO INFO: Finished at Thu Sep 19 13:45:40 2024
UB fit with 73 obs out of 1533 (total:1533,skipped:0) (4.76%)
   UB - matrix:
       0.025000    0.000000    0.000000   (  0.000089    0.000109    0.000019 )
       0.000000    0.025000    0.000000   (  0.000078    0.000096    0.000017 )
       0.000000    0.000000    0.025000   (  0.000038    0.000046    0.000008 )
   M - matrix:
       0.000139   -0.000028   -0.000003   (  0.000002    0.000001    0.000000 )
      -0.000028    0.000061    0.000002   (  0.000001    0.000002    0.000000 )
      -0.000003    0.000002    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       1.004(4)  1.004(4)  1.0040(3)       
      90.00(11) 90.00(10) 90.0(3)    
      V = 1.012(5) 
UB fit with 126 obs out of 1533 (total:1533,skipped:0) (8.22%)
   UB - matrix:
      -0.007669    0.007189    0.000128   (  0.000089    0.000109    0.000019 )
      -0.008936   -0.003057    0.000053   (  0.000078    0.000096    0.000017 )
      -0.000442    0.000244    0.003642   (  0.000038    0.000046    0.000008 )
   M - matrix:
       0.000139   -0.000028   -0.000003   (  0.000002    0.000001    0.000000 )
      -0.000028    0.000061    0.000002   (  0.000001    0.000002    0.000000 )
      -0.000003    0.000002    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.24(2)  3.37(4)  6.909(15)       
      92.2(4)  86.8(4)  72.5(10)   
      V = 49.6(8) 
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 13:45:40 2024)
ID: 16048; threads 61; handles 1569; mem 774536.00 (6120536.00)kB; time: 3d 1h 49m 45s

MEMORY INFO: Memory PF:12537.0, Ph:7348.0, V:5977.0;  
MEMORY INFO: Process info - Handles: 1568, Memory: PF:756.4,peak PF: 966.5, WS: 376.9, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:180.0 (#36)
MEMORY INFO: Tracker: RED 182.8 (#17)
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:12539.0, Ph:7349.0, V:5978.0;  
MEMORY INFO: Process info - Handles: 1568, Memory: PF:758.2,peak PF: 966.5, WS: 378.7, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:181.8 (#37)
MEMORY INFO: Tracker: RED 184.6 (#18)
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 13:45:41 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:
      -0.007669    0.007189    0.000128   (  0.000089    0.000109    0.000019 )
      -0.008936   -0.003057    0.000053   (  0.000078    0.000096    0.000017 )
      -0.000442    0.000244    0.003642   (  0.000038    0.000046    0.000008 )
      2.23873 (    0.02399 )     3.37229 (    0.03769 )     6.90888 (    0.01536 )
     92.17961 (    0.40499 )    86.75367 (    0.39821 )    72.52447 (    0.97190 )
  V =        49.59
Selected cell (from UM rr/UM ttt/UM f):
31     2.2387     3.3723     6.9089    92.1796    86.7537    72.5245         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 2.23873 3.37229 6.90888 92.17961 86.75367 72.52447
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 13:45:41 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.007669    0.007189    0.000128   (  0.000089    0.000109    0.000019 )
      -0.008936   -0.003057    0.000053   (  0.000078    0.000096    0.000017 )
      -0.000442    0.000244    0.003642   (  0.000038    0.000046    0.000008 )
   M - matrix:
       0.000139   -0.000028   -0.000003   (  0.000002    0.000001    0.000000 )
      -0.000028    0.000061    0.000002   (  0.000001    0.000002    0.000000 )
      -0.000003    0.000002    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.24(2)  3.37(4)  6.909(15)       
      92.2(4)  86.8(4)  72.5(10)   
      V = 49.6(8) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=293, 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=293, 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=293, 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=293, 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=293, 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=293, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=244, end=293,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_244.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_244.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_244.rpb
PROFFITPEAK info: 4388 peaks in the peak location table
UB fit with 97 obs out of 1515 (total:1515,skipped:0) (6.40%)
   UB - matrix:
      -0.007677    0.007184    0.000133   (  0.000110    0.000134    0.000025 )
      -0.008960   -0.003093    0.000046   (  0.000076    0.000093    0.000018 )
      -0.000493    0.000285    0.003648   (  0.000038    0.000047    0.000009 )
   M - matrix:
       0.000139   -0.000028   -0.000003   (  0.000002    0.000002    0.000000 )
      -0.000028    0.000061    0.000002   (  0.000002    0.000002    0.000000 )
      -0.000003    0.000002    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.23(2)  3.36(4)  6.902(17)       
      92.6(5)  86.7(4)  73(1)      
      V = 49.3(9) 
********************** 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)
UB fit with 97 obs out of 1515 (total:1515,skipped:0) (6.40%)
   UB - matrix:
      -0.007669    0.007189    0.000128   (  0.000089    0.000133    0.000023 )
      -0.008936   -0.003057    0.000053   (  0.000065    0.000098    0.000017 )
      -0.000442    0.000244    0.003642   (  0.000031    0.000047    0.000008 )
   M - matrix:
       0.000139   -0.000028   -0.000003   (  0.000002    0.000002    0.000000 )
      -0.000028    0.000061    0.000002   (  0.000002    0.000002    0.000000 )
      -0.000003    0.000002    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.23(2)  3.36(4)  6.902(17)       
      92.6(5)  86.7(4)  73(1)      
      V = 49.3(9) 
OTKP changes: 80 1 1 1 
OTKP changes: 80 1 1 1 
OTKP changes: 80 1 1 1 
OTKP changes: 80 1 1 1 
OTKP changes: 80 1 1 1 
OTKP changes: 80 1 1 1 
   UB - matrix:
      -0.007615    0.007119    0.000143   (  0.000106    0.000128    0.000023 )
      -0.008939   -0.003109    0.000041   (  0.000076    0.000091    0.000016 )
      -0.000531    0.000331    0.003635   (  0.000037    0.000045    0.000008 )
   M - matrix:
       0.000138   -0.000027   -0.000003   (  0.000002    0.000001    0.000000 )
      -0.000027    0.000060    0.000002   (  0.000001    0.000002    0.000000 )
      -0.000003    0.000002    0.000013   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 1515 (total:1515,skipped:0) (6.40%)
    unit cell:
       2.24(2)  3.38(4)  6.931(16)       
      93.1(4)  86.5(4)  73(1)      
      V = 49.9(8) 
UB fit with 97 obs out of 1515 (total:1515,skipped:0) (6.40%)
   UB - matrix:
      -0.007615    0.007119    0.000143   (  0.000106    0.000128    0.000023 )
      -0.008939   -0.003109    0.000041   (  0.000076    0.000091    0.000016 )
      -0.000531    0.000331    0.003635   (  0.000037    0.000045    0.000008 )
   M - matrix:
       0.000138   -0.000027   -0.000003   (  0.000002    0.000001    0.000000 )
      -0.000027    0.000060    0.000002   (  0.000001    0.000002    0.000000 )
      -0.000003    0.000002    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.24(2)  3.38(4)  6.931(16)       
      93.1(4)  86.5(4)  73(1)      
      V = 49.9(8) 
OTKP changes: 80 1 1 1 
OTKP changes: 80 1 1 1 
OTKP changes: 80 1 1 1 
   UB - matrix:
      -0.007453    0.006968    0.000140   (  0.000103    0.000125    0.000022 )
      -0.008748   -0.003043    0.000040   (  0.000074    0.000089    0.000016 )
      -0.000519    0.000326    0.003555   (  0.000036    0.000044    0.000008 )
   M - matrix:
       0.000132   -0.000025   -0.000003   (  0.000002    0.000001    0.000000 )
      -0.000025    0.000058    0.000002   (  0.000001    0.000002    0.000000 )
      -0.000003    0.000002    0.000013   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 1515 (total:1515,skipped:0) (6.40%)
    unit cell:
       2.28(2)  3.45(4)  7.086(16)       
      93.1(4)  86.5(4)  73(1)      
      V = 53.3(9) 
1515 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 - 13.250,293 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=661.100)
HKL list info: 179 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 97 obs out of 1515 (total:1515,skipped:0) (6.40%)
    unit cell:
       2.28(2)  3.45(4)  7.086(16)       
      93.1(4)  86.5(4)  73(1)      
      V = 53.3(9) 
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 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)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 1 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
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 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
New UB matrix singular.
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 4 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 3 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 2 used reflections and 5 pars)...
Not enough observations available (check whether you can reduce the number of refined pars; currently 5 reflections and 5 pars)...
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 114 obs out of 1515 (total:1515,skipped:0) (7.52%)
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=293, 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=293, 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=293, 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=293, 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=293, 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=293, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=244, end=293,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_244.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_244.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_244.rpb
3 of 20 peaks identified as outliers and rejected
17 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
17 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1.tabbin file
17 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.13- 2.07  |         2    |    0.040 ( 0.004)   |    0.040 ( 0.004)   |    1.154 ( 0.073)   |
  2.02- 1.92  |         2    |    0.087 ( 0.047)   |    0.060 ( 0.026)   |    0.937 ( 0.403)   |
  1.80- 1.60  |         2    |    0.037 ( 0.002)   |    0.036 ( 0.001)   |    0.968 ( 0.265)   |
  1.60- 1.31  |         2    |    0.038 ( 0.003)   |    0.041 ( 0.003)   |    0.818 ( 0.250)   |
  1.19- 1.13  |         2    |    0.075 ( 0.034)   |    0.028 ( 0.005)   |    1.438 ( 0.384)   |
  1.12- 1.09  |         2    |    0.039 ( 0.005)   |    0.052 ( 0.017)   |    0.636 ( 0.430)   |
  1.06- 1.02  |         2    |    0.062 ( 0.014)   |    0.058 ( 0.017)   |    0.937 ( 0.238)   |
  1.02- 0.96  |         2    |    0.040 ( 0.000)   |    0.041 ( 0.007)   |    1.961 ( 1.128)   |
  0.95- 0.95  |         1    |    0.043 ( 0.000)   |    0.034 ( 0.000)   |    0.781 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.13- 0.95  |        17    |    0.052 ( 0.028)   |    0.044 ( 0.016)   |    1.087 ( 0.617)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 13.250,293 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=661.100)
HKL list info: 179 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=293, 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=293, 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=293, 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=293, 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=293, 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=293, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=244, end=293,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_244.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_244.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_244.rpb
2 of 18 peaks identified as outliers and rejected
16 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
16 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1.tabbin file
16 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.13- 2.13  |         2    |    0.072 ( 0.037)   |    0.045 ( 0.009)   |    2.047 ( 0.820)   |
  1.64- 1.60  |         2    |    0.053 ( 0.016)   |    0.038 ( 0.000)   |    2.026 ( 1.035)   |
  1.60- 1.47  |         2    |    0.038 ( 0.002)   |    0.033 ( 0.005)   |    0.663 ( 0.334)   |
  1.46- 1.28  |         2    |    0.042 ( 0.005)   |    0.031 ( 0.001)   |    0.618 ( 0.018)   |
  1.28- 1.19  |         2    |    0.031 ( 0.002)   |    0.032 ( 0.007)   |    1.505 ( 0.930)   |
  1.19- 1.12  |         2    |    0.057 ( 0.002)   |    0.042 ( 0.014)   |    1.003 ( 0.263)   |
  1.10- 1.10  |         2    |    0.035 ( 0.001)   |    0.037 ( 0.001)   |    1.723 ( 0.629)   |
  0.96- 0.96  |         2    |    0.040 ( 0.001)   |    0.037 ( 0.006)   |    0.551 ( 0.203)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.13- 0.96  |        16    |    0.046 ( 0.019)   |    0.037 ( 0.008)   |    1.267 ( 0.869)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.0  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |

Too few strong peaks to use incidence angle mask size adjustment
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       205 lp-corr:         0
Maximum peak integral for reflections I/sig<=    100 - raw:      2601 lp-corr:        28
Maximum peak integral for reflections I/sig<=  10000 - raw:      2601 lp-corr:        28
PROFFITPEAK - Finished at Thu Sep 19 13:45:48 2024
PROFFITMAIN - Started at Thu Sep 19 13:45:48 2024

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
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), 
Run 1 Omega scan: (-60.000 - 13.250,293 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: 178 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   UB - matrix:
      -0.007369    0.007096    0.000109   (  0.000102    0.000173    0.000038 )
      -0.008591   -0.002873   -0.000031   (  0.000133    0.000226    0.000050 )
      -0.000467    0.000426    0.003617   (  0.000060    0.000102    0.000022 )
   M - matrix:
       0.000128   -0.000028   -0.000002   (  0.000003    0.000002    0.000001 )
      -0.000028    0.000059    0.000002   (  0.000002    0.000003    0.000000 )
      -0.000002    0.000002    0.000013   (  0.000001    0.000000    0.000000 )
UB fit with 8 obs out of 16 (total:16,skipped:0) (50.00%)
    unit cell:
       2.34(5)  3.46(7)  6.97(4)       
      94.2(9)  88.4(10) 72(2)    
      V = 53(2) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
Smart background used for integration: frame range=       1
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
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=293, 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=293, 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=293, 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=293, 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=293, 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=293, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=244, end=293,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_244.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_244.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_244.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 2 reflections under beam stop or inside a detector rejection region
 14 reflections due to failed background evaluation

*** 3D integration ended - run 1 ***

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   UB - matrix:
       0.011328   -0.002454   -0.000196   (  0.000160    0.000273    0.000060 )
      -0.000000    0.007264    0.000264   (  0.000041    0.000071    0.000015 )
      -0.000000   -0.000000    0.003604   (  0.000064    0.000109    0.000024 )
   M - matrix:
       0.000128   -0.000028   -0.000002   (  0.000004    0.000003    0.000001 )
      -0.000028    0.000059    0.000002   (  0.000003    0.000002    0.000000 )
      -0.000002    0.000002    0.000013   (  0.000001    0.000000    0.000000 )
UB fit with 8 obs out of 16 (total:16,skipped:0) (50.00%)
    unit cell:
       2.34(4)  3.46(3)  6.97(5)       
      94.2(9)  88(1)    72(2)    
      V = 53.3(10) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
Discarded reflections of currently worked up meta piece:
 2 reflections under beam stop or inside a detector rejection region
 14 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.rrpprof
155 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 13:45:49 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto
Laue class: 1bar - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - 13.250,293 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
PROFFIT INFO: signal sum: min=-70.0000 max=2409.0000
PROFFIT INFO: signal sum lp corr: min=-0.5581 max=26.6460
PROFFIT INFO: background sum: min=16.0000 max=644.0000
PROFFIT INFO: background sum sig2: min=86.0000 max=703.0000
PROFFIT INFO: num of signal pixels: min=84 max=224
PROFFIT INFO: Inet: min=-558.1021 max=26646.0352
PROFFIT INFO: sig(Inet): min=87.6083 max=603.0073
PROFFIT INFO: Inet/sig(Inet): min=-2.47 max=44.19
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       80     134     148     151     151     152     152     153     155     155     155
Percent     51.6    86.5    95.5    97.4    97.4    98.1    98.1    98.7   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          155    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          155    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     26646-       242            15          4083.68           8.22      26.67
       241-       161            15           201.06           0.91       0.00
       159-       104            15           137.34           0.60       0.00
        92-        68            15            80.94           0.42       0.00
        67-        11            15            34.72           0.16       0.00
       -11-       -23            15           -19.62          -0.10       0.00
       -26-       -80            15           -52.52          -0.30       0.00
       -80-      -107            15           -93.03          -0.52       0.00
      -112-      -144            15          -124.77          -0.73       0.00
      -162-      -558            20          -278.00          -1.36       0.00
------------------------------------------------------------------------------------
     26646-      -558           155           375.21           0.66       2.58
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2.22-      1.85            15             6.29           0.00        0.00
      1.85-      1.40            15          3272.30           5.64       13.33
      1.36-      1.16            15           539.45           1.33       13.33
      1.16-      1.09            15            22.68           0.04        0.00
      1.08-      1.04            15           -34.03          -0.21        0.00
      1.04-      0.99            15           -20.21          -0.17        0.00
      0.99-      0.94            15            12.10           0.04        0.00
      0.94-      0.91            15            45.55           0.21        0.00
      0.91-      0.86            15           -30.29          -0.20        0.00
      0.86-      0.81            20            47.47           0.14        0.00
------------------------------------------------------------------------------------
      2.22-      0.81           155           375.21           0.66        2.58
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscale.dat
Started at Thu Sep 19 13:45:49 2024
Sorting 155 observations
2 unique observations with >     7.00 F2/sig(F2)
155 observations in 1 runs
Run #  start #  end #  total #
    1       5     289     285
Total number of frames 285
Maximum number of 2 frame scales suggested for reliable scaling
Glued frame scales: 143 frame = 1 scale
155 observations in 1 runs
Run #  start #  end #  total #
    1       0       2       3
Total number of frames 3
3 observations >     7.00 F2/sig(F2)
3 observations in 1 runs
Run #  start #  end #  total #
    1       0       1       2
Total number of frames 2
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 3 removed 1 = 2, unique = 1)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-558.1021 max=26646.0352
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=87.6083 max=603.0073

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:6/290
155 reflections read from tmp file
3 reflections are rejected (1 as outliers, 2 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     76

Initial Chi^2=   0.69629
Cycle 1, Chi^2=   0.94950
Current error model SIG(F2)^2 =   0.68*(I_RAW + I_BACK)+(0.12877*<F2>)^2
Cycle 2, Chi^2=   0.99938
Current error model SIG(F2)^2 =   0.65*(I_RAW + I_BACK)+(0.13419*<F2>)^2
Cycle 3, Chi^2=   0.99992
Current error model SIG(F2)^2 =   0.64*(I_RAW + I_BACK)+(0.13633*<F2>)^2
Cycle 4, Chi^2=   0.99998
Current error model SIG(F2)^2 =   0.64*(I_RAW + I_BACK)+(0.13686*<F2>)^2
Final Chi^2=   0.99998
Final error model SIG(F2)^2 =   0.64*(I_RAW + I_BACK)+(0.13686*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     26646-       242            15          4083.68           3.35      26.67
       241-       161            15           201.06           1.12       0.00
       159-       104            15           137.34           0.74       0.00
        92-        68            15            80.94           0.51       0.00
        67-        11            15            34.72           0.20       0.00
       -11-       -23            15           -19.62          -0.11       0.00
       -26-       -80            15           -52.52          -0.33       0.00
       -80-      -107            15           -93.03          -0.61       0.00
      -112-      -144            15          -124.77          -0.81       0.00
      -162-      -558            20          -278.00          -1.36       0.00
------------------------------------------------------------------------------------
     26646-      -558           155           375.21           0.22       2.58
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2.22-      1.85            15             6.29           0.01        0.00
      1.85-      1.40            15          3272.30           1.08       13.33
      1.36-      1.16            15           539.45           0.83        6.67
      1.16-      1.09            15            22.68           0.12        0.00
      1.08-      1.04            15           -34.03          -0.22        0.00
      1.04-      0.99            15           -20.21          -0.14        0.00
      0.99-      0.94            15            12.10           0.08        0.00
      0.94-      0.91            15            45.55           0.36        6.67
      0.91-      0.86            15           -30.29          -0.21        0.00
      0.86-      0.81            20            47.47           0.24        0.00
------------------------------------------------------------------------------------
      2.22-      0.81           155           375.21           0.22        2.58
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2.22-      1.85            15             6.29           0.01        0.00
      2.22-      1.40            30          1639.29           0.55        6.67
      2.22-      1.16            45          1272.68           0.64        6.67
      2.22-      1.09            60           960.18           0.51        5.00
      2.22-      1.04            75           761.34           0.36        4.00
      2.22-      0.99            90           631.08           0.28        3.33
      2.22-      0.94           105           542.65           0.25        2.86
      2.22-      0.91           120           480.52           0.27        3.33
      2.22-      0.86           135           423.76           0.21        2.96
      2.22-      0.81           155           375.21           0.22        2.58
------------------------------------------------------------------------------------
      2.22-      0.81           155           375.21           0.22        2.58
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:26646.035,used system gain:1.0)!

Without outlier rejection...
Rint      0.355; Rsigma      0.453:  data 155  -> merged 78
With outlier rejection (microED)...
Rint      0.318; Rsigma      0.453:  data 155  -> merged 78
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (2.340, 3.465, 6.965), (alpha, beta, gamma) = (94.187, 88.384, 71.515)
wavelength: 0.025100
dmin, dmax value (Ang): 0.811420, 2.215727


completeness table (Laue group: P1, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
   6.97 -    1.73        9       21     2.00    42.86       18
   1.65 -    1.41        4       21     2.00    19.05        8
   1.40 -    1.16        9       21     2.00    42.86       18
   1.16 -    1.10        6       21     2.00    28.57       12
   1.09 -    1.03        9       21     2.00    42.86       18
   1.02 -    0.97        8       21     2.00    38.10       16
   0.96 -    0.91        9       21     2.00    42.86       18
   0.91 -    0.87        9       21     2.00    42.86       18
   0.87 -    0.83        7       21     1.86    33.33       13
   0.83 -    0.80        5       24     2.00    20.83       10
 ---------------------------------------------------------------
   6.97 -    0.80       75      213     1.99    35.21      149
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 13:45:49 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   2.339717   3.464596   6.965441  94.1874  88.3837  71.5148 

     149 Reflections read from file exp_7301_auto.hkl

      14 Reflections used for space-group determination (up to diffraction limit of 1.85A); mean (I/sigma) =   -0.01


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0      8      6      6      6     10     10     10     14


N (int>3sigma) =      0      0      0      0      0      0      0      0      0


Mean intensity =    0.0  -44.1  -51.5   11.6   70.6  -29.6   35.4   -8.7    5.1


Mean int/sigma =    0.0   -0.2   -0.3    0.0    0.3   -0.1    0.1   -0.1   -0.0

Lattice type: F chosen          Volume:        53.33

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.5000  0.5000  0.0000   -1.0000  0.0000  0.0000   -0.5000  0.0000  0.5000

Unitcell:       1.756    2.340    3.643   72.89   88.47   69.31 

Niggli form:     a.a =     3.084      b.b =     5.474      c.c =    13.268
                 b.c =     2.507      a.c =     0.171      a.b =     1.452 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 1.126 [     2] Vol =     13.3
Cell:    1.756   2.340   3.643   72.89   88.47   69.31    Volume:        13.33
Matrix:-0.5000  0.5000  0.0000 -1.0000  0.0000  0.0000 -0.5000  0.0000  0.5000

Option [31] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0      2      2      4      2      4      4      2     14


N (int>3sigma) =      0      0      0      0      0      0      0      0      0


Mean intensity =    0.0   92.0   91.5   91.8   92.0   91.8   91.8   92.0    5.1


Mean int/sigma =    0.0    0.2    0.4    0.3    0.2    0.3    0.3    0.2   -0.0


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 0.868 [expected .968 centrosym and .736 non-centrosym]

 Systematic absences not required for triclinic


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

             P1 1 1     1     A     Y     Y     Y     Y     2112     239    0.000        0
            P-1 1 1     2     C     N     N     N     N    47868    2604    1.126        2

 P1		 1		 Triclinic

  (1)  x, y, z                          
   
WARNING! Due to mean I/sig=-0.01 < 2 space group determination can be inaccurate.
It is highly recommended to recheck the results using interactive GRAL!
   
Chemical formula: Al C H N O; Z=1.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7301_auto in P1 
REM P1 (#1 in standard setting)
CELL 0.02510   1.756233   2.339717   3.642536  72.8906  88.4720  69.3058
ZERR    1.00   0.063225   0.040205   0.047961   1.0902   0.5591   1.9373
LATT -1
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 1.00 1.00 1.00 1.00 1.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 1.7562 2.3397 3.6425 72.8906 88.4720 69.3058
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 38,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 30
Resolution range: ( 2.090 - 0.822)
number of symmetry operations: 1
number of primitive operations: 1
space group: 1 P1
lattice type: P, laue group: 1
point group name: PG1
symmetry 1  X,  Y,  Z

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P-1	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     24405-      115       30       30        15       2.0        2077.64       1.89    0.205    0.205    0.292
       115-       75       14       14         7       2.0          93.62       0.47    0.798    0.798    1.285
        75-       46       14       14         7       2.0          59.56       0.32    0.978    0.978    3.422
        46-       26       14       14         7       2.0          32.03       0.24    1.000    1.000    3.494
        26-        0       14       14         7       2.0          12.72       0.04    1.000    1.000   11.762
         0-      -34       13       13         7       1.9         -21.87      -0.17    0.909    0.909    0.000
       -34-      -58       14       14         7       2.0         -47.33      -0.28    0.926    0.926    0.000
       -58-     -107       14       14         7       2.0         -87.71      -0.57    0.481    0.481    0.000
      -107-     -160       14       14         7       2.0        -141.60      -0.68    0.753    0.753    0.000
      -160-     -259       14       14         7       2.0        -199.00      -1.03    0.565    0.565    0.000
-----------------------------------------------------------------------------------------------------------------
     24405-     -259      155      155        78       2.0         375.21       0.22    0.318    0.318    0.603
 

Statistics vs resolution - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  2.22- 1.73       20       20       10                2.0          13.96      0.06     0.812    0.812    7.510    0.061
  1.73- 1.42        8        8        4                2.0        6105.49      1.80     0.100    0.100    0.143    0.983
  1.42- 1.17       12       12        6                2.0         -11.84      0.01     0.619    0.619    0.000    0.314
  1.17- 1.10       14       14        7                2.0         671.84      1.29     0.682    0.682    1.155    0.418
  1.10- 1.04       18       18        9                2.0         -70.19     -0.36     0.723    0.723    0.000   -0.413
  1.04- 0.99       20       20       10                2.0         -11.71     -0.08     0.864    0.864    0.000   -0.237
  0.99- 0.93       18       18        9                2.0          33.13      0.21     0.923    0.923    5.946   -0.221
  0.93- 0.89       18       18        9                2.0         -37.01     -0.11     0.591    0.591    0.000    0.437
  0.89- 0.85       12       12        6                2.0         -14.75     -0.18     0.441    0.441    0.000    0.553
  0.85- 0.81       15       15        8                1.9         100.97      0.57     0.516    0.516    1.090   -0.102
--------------------------------------------------------------------------------------------------------------------------
  2.22- 0.81      155      155       78                2.0         375.21      0.22     0.318    0.318    0.603    0.958
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  2.22- 1.73       20       20       10    50.0        2.0          13.96      0.09     0.812    0.812    7.510    0.061
  1.73- 1.42        8       20        4    20.0        2.0        6105.49      2.64     0.100    0.100    0.143    0.983
  1.42- 1.17       12       20        6    30.0        2.0         -11.84     -0.07     0.619    0.619    0.000    0.314
  1.17- 1.10       14       20        7    35.0        2.0         671.84      1.95     0.682    0.682    1.155    0.418
  1.10- 1.04       18       20        9    45.0        2.0         -70.19     -0.49     0.723    0.723    0.000   -0.413
  1.04- 0.99       20       20       10    50.0        2.0         -11.71     -0.16     0.864    0.864    0.000   -0.237
  0.99- 0.93       18       20        9    45.0        2.0          33.13      0.32     0.923    0.923    5.946   -0.221
  0.93- 0.89       18       20        9    45.0        2.0         -37.01     -0.21     0.591    0.591    0.000    0.437
  0.89- 0.85       12       20        6    30.0        2.0         -14.75     -0.21     0.441    0.441    0.000    0.553
  0.85- 0.81       15       27        8    29.6        1.9         100.97      0.85     0.516    0.516    1.090   -0.102
--------------------------------------------------------------------------------------------------------------------------
  2.22- 0.81      155      207       78    37.7        2.0         375.21      0.32     0.318    0.318    0.603    0.958
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
? singular matrix (pChInv2ODX_CRY in module CRY)
FAILED TO REFINE WITH CURRENT UB SETTING!!
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7301/exp_7301_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 149 reflections on 293 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 339 reflections on 23 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 245 reflections on 23 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_cap
AUTOCHEM INFO: Data set successfully validated for the use with AutoChem 6 (Thu Sep 19 13:45:49 2024)
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO:  _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
AC6 unit cell: 2.33972 3.46460 6.96544 94.18741 88.38369 71.51482
AutoChem6(6966) dir: C:\Xcalibur\Olex2-1.5-ac6-020
AutoChem6(6966)/Olex2 report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\struct\olex2_exp_7301_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\struct\olex2_exp_7301_auto\exp_7301_auto_template.log" for further details

Process information (Thu Sep 19 13:46:12 2024)
ID: 16048; threads 59; handles 1563; mem 601064.00 (5947896.00)kB; time: 3d 1h 50m 16s

MEMORY INFO: Memory PF:12381.0, Ph:7184.0, V:5808.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:587.0,peak PF: 966.5, WS: 209.3, 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!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 13:46:12 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.run
AUTO INFO: Clearing peak tables (hunting=16 peaks,xyz=16 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 13:46:12 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 (15,max:16)
AUTO INFO: 15 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 13:46:12 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: 2 skipped due to low intensity
PEAK EXTRACT INFO: 1 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.04deg e2=0.04deg
Realloc peak table for 21 peaks
Realloc peak location table for 21 peaks
PEAK EXTRACT INFO: 18 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: 18 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   7.216   2.680    27.5      246.4    25.2
       5   2.434   1.953    13.7      105.8     8.2
       5   1.942   1.352     8.4       41.4     4.5
       3   1.311   1.110    15.5       94.7     3.5
All:
      18   7.216   1.110    16.4      125.1    11.1
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5   7.216   2.680    27.5      246.4    25.2
      10   7.216   1.953    20.6      176.1    16.7
      15   7.216   1.352    16.5      131.2    12.6
      18   7.216   1.110    16.4      125.1    11.1
All:
      18   7.216   1.110    16.4      125.1    11.1
Realloc peak table for 118 peaks
Realloc peak location table for 118 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 18 peaks in the peak location table
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:46:12 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:46:12 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
18 peak locations are merged to 18 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 18 unindexed peaks to the CrysAlis peak table (18 with profile info)

AUTO INFO: Finished at Thu Sep 19 13:46:12 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 13:46:12 2024)
ID: 16048; threads 59; handles 1563; mem 606664.00 (5947896.00)kB; time: 3d 1h 50m 16s

MEMORY INFO: Memory PF:12389.0, Ph:7190.0, V:5808.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:592.4,peak PF: 966.5, WS: 214.1, 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!
 
MEMORY INFO: Memory PF:12391.0, Ph:7191.0, V:5810.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:594.2,peak PF: 966.5, WS: 215.9, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:29.2 (#34)
MEMORY INFO: Tracker: RED 32.0 (#15)
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 13:46:12 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:
      -0.007669    0.007189    0.000128   (  0.000160    0.000273    0.000060 )
      -0.008936   -0.003057    0.000053   (  0.000041    0.000071    0.000015 )
      -0.000442    0.000244    0.003642   (  0.000064    0.000109    0.000024 )
      2.23873 (    0.02818 )     3.37229 (    0.07329 )     6.90888 (    0.04560 )
     92.17961 (    0.97702 )    86.75367 (    0.76658 )    72.52447 (    1.56256 )
  V =        49.59
Selected cell (from UM rr/UM ttt/UM f):
31     2.2387     3.3723     6.9089    92.1796    86.7537    72.5245         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 2.23873 3.37229 6.90888 92.17961 86.75367 72.52447
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_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)
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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)
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DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_pets)
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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)
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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)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_resolutionstats.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_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 13:46:12 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.007669    0.007189    0.000128   (  0.000160    0.000273    0.000060 )
      -0.008936   -0.003057    0.000053   (  0.000041    0.000071    0.000015 )
      -0.000442    0.000244    0.003642   (  0.000064    0.000109    0.000024 )
   M - matrix:
       0.000128   -0.000028   -0.000002   (  0.000004    0.000003    0.000001 )
      -0.000028    0.000059    0.000002   (  0.000003    0.000002    0.000000 )
      -0.000002    0.000002    0.000013   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.24(3)  3.37(7)  6.91(5)       
      92.2(10) 86.8(8)  73(2)    
      V = 50(1) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, 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 (117,max:118)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=370, end=419,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_370.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_370.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_370.rpb
PROFFITPEAK info: 6057 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
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
! PH PROFILE WARNING: Premature end because CrysAlis peaktable full
UB fit with 100 obs out of 2019 (total:2019,skipped:0) (4.95%)
   UB - matrix:
      -0.007669    0.007189    0.000128   (  0.000160    0.000273    0.000060 )
      -0.008936   -0.003057    0.000053   (  0.000041    0.000071    0.000015 )
      -0.000442    0.000244    0.003642   (  0.000064    0.000109    0.000024 )
   M - matrix:
       0.000140   -0.000034   -0.000001   (  0.000002    0.000001    0.000000 )
      -0.000034    0.000062    0.000001   (  0.000001    0.000002    0.000000 )
      -0.000001    0.000001    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.28(3)  3.44(4)  6.90(2)       
      90.8(5)  88.7(5)  68(1)    
      V = 50.3(9) 
********************** 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)
UB fit with 100 obs out of 2019 (total:2019,skipped:0) (4.95%)
   UB - matrix:
      -0.007669    0.007189    0.000128   (  0.000073    0.000083    0.000022 )
      -0.008936   -0.003057    0.000053   (  0.000064    0.000073    0.000020 )
      -0.000442    0.000244    0.003642   (  0.000032    0.000036    0.000010 )
   M - matrix:
       0.000140   -0.000034   -0.000001   (  0.000002    0.000001    0.000000 )
      -0.000034    0.000062    0.000001   (  0.000001    0.000002    0.000000 )
      -0.000001    0.000001    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.28(3)  3.44(4)  6.90(2)       
      90.8(5)  88.7(5)  68(1)    
      V = 50.3(9) 
OTKP changes: 89 1 1 1 
OTKP changes: 89 1 1 1 
OTKP changes: 89 1 1 1 
OTKP changes: 89 1 1 1 
OTKP changes: 89 1 1 1 
OTKP changes: 89 1 1 1 
UB fit with 100 obs out of 2019 (total:2019,skipped:0) (4.95%)
   UB - matrix:
      -0.007821    0.007389   -0.000015   (  0.000092    0.000118    0.000026 )
      -0.008874   -0.002650    0.000011   (  0.000080    0.000103    0.000022 )
      -0.000356    0.000226    0.003640   (  0.000038    0.000049    0.000011 )
   M - matrix:
       0.000140   -0.000034   -0.000001   (  0.000002    0.000001    0.000000 )
      -0.000034    0.000062    0.000001   (  0.000001    0.000002    0.000000 )
      -0.000001    0.000001    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.28(3)  3.44(4)  6.90(2)       
      90.8(5)  88.7(5)  68(1)    
      V = 50.3(9) 
OTKP changes: 95 1 1 1 
OTKP changes: 105 1 1 1 
   UB - matrix:
      -0.008732    0.007359   -0.000164   (  0.000089    0.000063    0.000020 )
      -0.009454   -0.001756    0.000027   (  0.000087    0.000062    0.000019 )
      -0.000055    0.000214    0.003658   (  0.000038    0.000027    0.000008 )
   M - matrix:
       0.000166   -0.000048    0.000001   (  0.000002    0.000001    0.000000 )
      -0.000048    0.000057   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000001   -0.000000    0.000013   (  0.000000    0.000000    0.000000 )
UB fit with 124 obs out of 2019 (total:2019,skipped:0) (6.14%)
    unit cell:
       2.24(2)  3.80(3)  6.856(16)       
      89.5(4)  90.8(4)  60.7(9)    
      V = 50.8(6) 
2019 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 - 44.750,419 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=644.025)
HKL list info: 249 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=370, end=419,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_370.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_370.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_370.rpb
3 of 15 peaks identified as outliers and rejected
12 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
12 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1.tabbin file
12 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.07- 2.07  |         1    |    0.068 ( 0.000)   |    0.051 ( 0.000)   |    0.342 ( 0.000)   |
  2.03- 2.03  |         1    |    0.041 ( 0.000)   |    0.032 ( 0.000)   |    0.599 ( 0.000)   |
  2.02- 2.02  |         1    |    0.050 ( 0.000)   |    0.037 ( 0.000)   |    1.056 ( 0.000)   |
  2.01- 2.01  |         1    |    0.043 ( 0.000)   |    0.036 ( 0.000)   |    0.188 ( 0.000)   |
  1.59- 1.59  |         1    |    0.064 ( 0.000)   |    0.072 ( 0.000)   |    0.666 ( 0.000)   |
  1.45- 1.45  |         1    |    0.040 ( 0.000)   |    0.032 ( 0.000)   |    0.837 ( 0.000)   |
  1.32- 1.32  |         1    |    0.041 ( 0.000)   |    0.061 ( 0.000)   |    2.705 ( 0.000)   |
  1.31- 1.31  |         1    |    0.042 ( 0.000)   |    0.041 ( 0.000)   |    1.458 ( 0.000)   |
  1.29- 1.29  |         1    |    0.049 ( 0.000)   |    0.048 ( 0.000)   |    0.430 ( 0.000)   |
  1.10- 0.86  |         3    |    0.057 ( 0.027)   |    0.039 ( 0.003)   |    0.553 ( 0.277)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.07- 0.86  |        12    |    0.051 ( 0.016)   |    0.044 ( 0.012)   |    0.828 ( 0.665)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 44.750,419 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=644.025)
HKL list info: 249 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=370, end=419,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_370.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_370.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_370.rpb
3 of 15 peaks identified as outliers and rejected
12 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
12 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1.tabbin file
12 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.07- 2.07  |         1    |    0.068 ( 0.000)   |    0.051 ( 0.000)   |    0.342 ( 0.000)   |
  2.03- 2.03  |         1    |    0.041 ( 0.000)   |    0.032 ( 0.000)   |    0.599 ( 0.000)   |
  2.02- 2.02  |         1    |    0.050 ( 0.000)   |    0.037 ( 0.000)   |    1.056 ( 0.000)   |
  2.01- 2.01  |         1    |    0.043 ( 0.000)   |    0.036 ( 0.000)   |    0.188 ( 0.000)   |
  1.59- 1.59  |         1    |    0.064 ( 0.000)   |    0.072 ( 0.000)   |    0.666 ( 0.000)   |
  1.45- 1.45  |         1    |    0.040 ( 0.000)   |    0.032 ( 0.000)   |    0.837 ( 0.000)   |
  1.32- 1.32  |         1    |    0.041 ( 0.000)   |    0.061 ( 0.000)   |    2.705 ( 0.000)   |
  1.31- 1.31  |         1    |    0.042 ( 0.000)   |    0.041 ( 0.000)   |    1.458 ( 0.000)   |
  1.29- 1.29  |         1    |    0.049 ( 0.000)   |    0.048 ( 0.000)   |    0.430 ( 0.000)   |
  1.10- 0.86  |         3    |    0.057 ( 0.027)   |    0.039 ( 0.003)   |    0.553 ( 0.277)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.07- 0.86  |        12    |    0.051 ( 0.016)   |    0.044 ( 0.012)   |    0.828 ( 0.665)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.7  |         1    |    0.068 ( 0.000)   |    0.051 ( 0.000)   |    0.342 ( 0.000)   |
  0.7- 0.7  |         1    |    0.043 ( 0.000)   |    0.036 ( 0.000)   |    0.188 ( 0.000)   |
  0.7- 0.7  |         1    |    0.041 ( 0.000)   |    0.032 ( 0.000)   |    0.599 ( 0.000)   |
  0.7- 0.7  |         1    |    0.050 ( 0.000)   |    0.037 ( 0.000)   |    1.056 ( 0.000)   |
  0.9- 0.9  |         1    |    0.064 ( 0.000)   |    0.072 ( 0.000)   |    0.666 ( 0.000)   |
  1.0- 1.0  |         1    |    0.040 ( 0.000)   |    0.032 ( 0.000)   |    0.837 ( 0.000)   |
  1.1- 1.1  |         1    |    0.041 ( 0.000)   |    0.061 ( 0.000)   |    2.705 ( 0.000)   |
  1.1- 1.1  |         1    |    0.042 ( 0.000)   |    0.041 ( 0.000)   |    1.458 ( 0.000)   |
  1.1- 1.1  |         1    |    0.049 ( 0.000)   |    0.048 ( 0.000)   |    0.430 ( 0.000)   |
  1.3- 1.7  |         3    |    0.057 ( 0.027)   |    0.039 ( 0.003)   |    0.553 ( 0.277)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.7  |        12    |    0.051 ( 0.016)   |    0.044 ( 0.012)   |    0.828 ( 0.665)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0210 b=0.99
 e2 dimension: a=0.0890 b=0.94
 e3 dimension: a=0.6036 b=0.50

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:        96 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:       664 lp-corr:        14
Maximum peak integral for reflections I/sig<=  10000 - raw:       664 lp-corr:        14
PROFFITPEAK - Finished at Thu Sep 19 13:46:18 2024
PROFFITMAIN - Started at Thu Sep 19 13:46:18 2024

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
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), 
Run 1 Omega scan: (-60.000 - 44.750,419 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: 240 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
? singular matrix due to nobs<3 (nobs:0,count:12,pRefineOrientODX_CRY)
UB fit with 0 obs out of 12 (total:12,skipped:0) (0.00%)
    unit cell:
       2.24(2)  3.37(3)  6.909(16)       
      92.2(4)  86.8(4)  72.5(7)    
      V = 49.6(6) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
Smart background used for integration: frame range=       1
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
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=419, 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, 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=419, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=370, end=419,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_370.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_backsig_1_370.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_back_1_370.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 4 reflections under beam stop or inside a detector rejection region

*** 3D integration ended - run 1 ***

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
? singular matrix due to nobs<3 (nobs:0,count:12,pRefineOrientODX_CRY)
UB fit with 0 obs out of 12 (total:12,skipped:0) (0.00%)
    unit cell:
       2.239(17)  3.37(3)  6.909(16)       
      92.2(4)    86.8(4)  72.5(7)    
      V = 49.6(6) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
Discarded reflections of currently worked up meta piece:
 4 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_1.rrpprof
227 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 13:46:20 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto
Laue class: 1bar - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - 44.750,419 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
5 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-64.0000 max=1880.0000
PROFFIT INFO: signal sum lp corr: min=-1.0547 max=16.3397
PROFFIT INFO: background sum: min=8.0000 max=1606.0000
PROFFIT INFO: background sum sig2: min=81.0000 max=1639.0000
PROFFIT INFO: num of signal pixels: min=79 max=436
PROFFIT INFO: Inet: min=-651.4735 max=16339.6895
PROFFIT INFO: sig(Inet): min=17.8755 max=530.9623
PROFFIT INFO: Inet/sig(Inet): min=-2.91 max=30.77
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      111     193     211     215     217     221     221     222     222     222     222
Percent     50.0    86.9    95.0    96.8    97.7    99.5    99.5   100.0   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          227    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          227    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     16340-       265            22          1235.82           3.36      22.73
       242-       125            22           182.09           1.30       9.09
       121-        71            22            97.20           0.52       0.00
        70-        28            22            46.85           0.27       0.00
        28-        12            22            21.59           0.15       0.00
         4-       -24            22           -18.77          -0.10       0.00
       -24-       -49            22           -34.02          -0.23       0.00
       -55-       -92            22           -71.38          -0.44       0.00
       -92-      -150            22          -122.04          -0.79       0.00
      -167-      -651            24          -293.43          -1.36       0.00
------------------------------------------------------------------------------------
     16340-      -651           222           100.81           0.25       3.15
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2.13-      1.62            22            87.61           0.37        0.00
      1.62-      1.31            22           -42.12          -0.05        4.55
      1.31-      1.12            22           764.92           1.71        9.09
      1.11-      1.05            22            -1.22           0.01        0.00
      1.04-      1.00            22            20.24          -0.06        4.55
      1.00-      0.94            22           104.21           0.43        9.09
      0.94-      0.91            22           100.97           0.32        4.55
      0.91-      0.88            22           -11.19          -0.11        0.00
      0.88-      0.84            22            -1.54          -0.06        0.00
      0.84-      0.80            24            -4.25           0.00        0.00
------------------------------------------------------------------------------------
      2.13-      0.80           222           100.81           0.25        3.15
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_auto_absscale.dat
Started at Thu Sep 19 13:46:20 2024
Sorting 222 observations
0 unique observations with >     7.00 F2/sig(F2)
222 observations in 1 runs
Run #  start #  end #  total #
    1       8     417     410
Total number of frames 410
Maximum number of 0 frame scales suggested for reliable scaling
Can't fit requested scale/empirical absorption model (pTmpToScale3AbspackHKL)

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:9/418
222 reflections read from tmp file
16 reflections are rejected (2 as outliers, 14 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0    103

Initial Chi^2=   1.07477
Cycle 1, Chi^2=   0.87082
Current error model SIG(F2)^2 =   0.61*(I_RAW + I_BACK)+(1.19785*<F2>)^2
Cycle 2, Chi^2=   0.88838
Current error model SIG(F2)^2 =   0.54*(I_RAW + I_BACK)+(1.10293*<F2>)^2
Cycle 3, Chi^2=   0.91154
Current error model SIG(F2)^2 =   0.43*(I_RAW + I_BACK)+(1.18327*<F2>)^2
Cycle 4, Chi^2=   0.97922
Current error model SIG(F2)^2 =   0.41*(I_RAW + I_BACK)+(1.06369*<F2>)^2
Cycle 5, Chi^2=   0.99325
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(1.05587*<F2>)^2
Cycle 6, Chi^2=   0.99566
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(1.05313*<F2>)^2
Cycle 7, Chi^2=   0.99696
Current error model SIG(F2)^2 =   0.40*(I_RAW + I_BACK)+(1.05528*<F2>)^2
Cycle 8, Chi^2=   0.99764
Current error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(1.05579*<F2>)^2
Final Chi^2=   0.99764
Final error model SIG(F2)^2 =   0.39*(I_RAW + I_BACK)+(1.05579*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     16340-       265            22          1235.82           1.73      13.64
       242-       125            22           182.09           1.01       0.00
       121-        71            22            97.20           0.69       0.00
        70-        28            22            46.85           0.34       0.00
        28-        12            22            21.59           0.18       0.00
         4-       -24            22           -18.77          -0.14       0.00
       -24-       -49            22           -34.02          -0.27       0.00
       -55-       -92            22           -71.38          -0.52       0.00
       -92-      -150            22          -122.04          -0.82       0.00
      -167-      -651            24          -293.43          -1.30       0.00
------------------------------------------------------------------------------------
     16340-      -651           222           100.81           0.08       1.35
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2.13-      1.62            22            87.61           0.33        0.00
      1.62-      1.31            22           -42.12          -0.26        0.00
      1.31-      1.12            22           764.92           0.12        0.00
      1.11-      1.05            22            -1.22           0.04        0.00
      1.04-      1.00            22            20.24           0.13        9.09
      1.00-      0.94            22           104.21           0.31        4.55
      0.94-      0.91            22           100.97           0.17        0.00
      0.91-      0.88            22           -11.19          -0.09        0.00
      0.88-      0.84            22            -1.54           0.01        0.00
      0.84-      0.80            24            -4.25           0.01        0.00
------------------------------------------------------------------------------------
      2.13-      0.80           222           100.81           0.08        1.35
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      2.13-      1.62            22            87.61           0.33        0.00
      2.13-      1.31            44            22.75           0.03        0.00
      2.13-      1.12            66           270.14           0.06        0.00
      2.13-      1.05            88           202.30           0.06        0.00
      2.13-      1.00           110           165.89           0.07        1.82
      2.13-      0.94           132           155.61           0.11        2.27
      2.13-      0.91           154           147.80           0.12        1.95
      2.13-      0.88           176           127.93           0.09        1.70
      2.13-      0.84           198           113.54           0.09        1.52
      2.13-      0.80           222           100.81           0.08        1.35
------------------------------------------------------------------------------------
      2.13-      0.80           222           100.81           0.08        1.35
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:16339.689,used system gain:1.0)!

Without outlier rejection...
Rint      0.879; Rsigma      1.120:  data 222  -> merged 118
With outlier rejection (microED)...
Rint      0.823; Rsigma      1.120:  data 222  -> merged 118
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (2.239, 3.372, 6.909), (alpha, beta, gamma) = (92.179, 86.753, 72.524)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800725, 2.129952


completeness table (Laue group: P1, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
   6.91 -    1.76        9       20     2.00    45.00       18
   1.72 -    1.39        8       20     1.75    40.00       14
   1.39 -    1.15       10       20     1.80    50.00       18
   1.14 -    1.08       11       20     2.00    55.00       22
   1.07 -    1.02       13       20     1.92    65.00       25
   1.02 -    0.96       13       20     1.85    65.00       24
   0.96 -    0.91       14       20     1.93    70.00       27
   0.91 -    0.87       14       20     2.00    70.00       28
   0.87 -    0.84       10       20     1.80    50.00       18
   0.83 -    0.80       12       23     1.67    52.17       20
 ---------------------------------------------------------------
   6.91 -    0.80      114      203     1.88    56.16      214
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 13:46:20 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   2.238733   3.372274   6.908889  92.1790  86.7533  72.5242 

     214 Reflections read from file exp_7301_auto.hkl

      21 Reflections used for space-group determination (up to diffraction limit of 1.62A); mean (I/sigma) =    0.34


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0     10     12     10     10     16     17     15     21


N (int>3sigma) =      0      0      0      0      0      0      0      0      0


Mean intensity =    0.0   79.3   85.1  181.3   89.1  113.4   97.7   15.4   81.3


Mean int/sigma =    0.0    0.3    0.3    0.7    0.3    0.4    0.4    0.1    0.3

Lattice type: F chosen          Volume:        49.59

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.5000  0.5000  0.0000   -1.0000  0.0000  0.0000   -0.5000  0.0000  0.5000

Unitcell:       1.721    2.239    3.570   75.01   87.71   69.14 

Niggli form:     a.a =     2.962      b.b =     5.012      c.c =    12.748
                 b.c =     2.068      a.c =     0.246      a.b =     1.372 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.794 [     2] Vol =     12.4
Cell:    1.721   2.239   3.570   75.01   87.71   69.14    Volume:        12.40
Matrix:-0.5000  0.5000  0.0000 -1.0000  0.0000  0.0000 -0.5000  0.0000  0.5000

Option [31] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0      2      2      4      2      4      5      3     21


N (int>3sigma) =      0      0      0      0      0      0      0      0      0


Mean intensity =    0.0 -149.3   84.4  -32.4 -149.3  -32.4  -21.2  -91.6   81.3


Mean int/sigma =    0.0   -0.8    0.4   -0.2   -0.8   -0.2    0.0   -0.2    0.3


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 1.769 [expected .968 centrosym and .736 non-centrosym]

 Systematic absences not required for triclinic


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

             P1 1 1     1     A     Y     Y     Y     Y     2112     239    0.000        0
            P-1 1 1     2     C     N     N     N     N    47868    2604    0.794        2

 P1		 1		 Triclinic

  (1)  x, y, z                          
   
WARNING! Due to mean I/sig=0.34 < 2 space group determination can be inaccurate.
It is highly recommended to recheck the results using interactive GRAL!
   
Chemical formula: Al C H N O; Z=1.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7301_auto in P1 
REM P1 (#1 in standard setting)
CELL 0.02510   1.721178   2.238733   3.570459  75.0063  87.7084  69.1354
ZERR    1.00   0.027717   0.017174   0.016644   0.4260   0.0918   0.5235
LATT -1
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 1.00 1.00 1.00 1.00 1.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 1.7212 2.2387 3.5705 75.0063 87.7084 69.1354
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 52,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 45
Resolution range: ( 2.019 - 0.810)
number of symmetry operations: 1
number of primitive operations: 1
space group: 1 P1
lattice type: P, laue group: 1
point group name: PG1
symmetry 1  X,  Y,  Z

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P-1	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
      8604-      145       36       36        19       1.9         758.41       0.97    0.834    0.834    1.212
       145-      106       21       21        11       1.9         118.72       0.67    0.817    0.817    1.453
       106-       51       22       22        11       2.0          64.73       0.41    0.763    0.763    1.372
        51-       12       19       19        11       1.7          31.28       0.27    0.980    0.980    3.283
        12-        0       21       21        11       1.9           3.94       0.05    1.000    1.000   26.858
         0-      -25       22       22        11       2.0         -17.99      -0.17    0.846    0.846    0.000
       -25-      -56       20       20        11       1.8         -39.04      -0.25    0.798    0.798    0.000
       -56-      -81       20       20        11       1.8         -65.91      -0.37    0.851    0.851    0.000
       -81-     -149       21       21        11       1.9        -116.20      -0.64    0.710    0.710    0.000
      -149-     -384       20       20        11       1.8        -229.13      -0.87    0.738    0.738    0.000
-----------------------------------------------------------------------------------------------------------------
      8604-     -384      222      222       118       1.9         100.81       0.08    0.823    0.823    2.394
 

Statistics vs resolution - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  2.13- 1.72       20       20       10                2.0          84.91      0.26     0.559    0.559    1.257    0.364
  1.72- 1.39       16       16        9                1.8         -30.67     -0.19     0.766    0.766    0.000   -0.126
  1.39- 1.14       20       20       11                1.8         872.32      0.16     0.892    0.892    1.391    0.106
  1.14- 1.07       22       22       11                2.0         -71.35     -0.13     0.790    0.790    0.000    0.095
  1.07- 1.02       25       25       13                1.9          45.48      0.18     0.818    0.818    3.718   -0.096
  1.02- 0.96       24       24       13                1.8          65.29      0.23     0.811    0.811    1.874    0.044
  0.96- 0.91       27       27       14                1.9         110.14      0.22     0.775    0.775    2.151    0.110
  0.91- 0.87       30       30       15                2.0         -13.35     -0.10     0.872    0.872    0.000   -0.357
  0.87- 0.83       18       18       10                1.8           6.57      0.08     0.791    0.791   11.590    0.094
  0.83- 0.80       20       20       12                1.7          -4.98      0.00     0.768    0.768    0.000   -0.125
--------------------------------------------------------------------------------------------------------------------------
  2.13- 0.80      222      222      118                1.9         100.81      0.08     0.823    0.823    2.394    0.102
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  2.13- 1.72       20       20       10    50.0        2.0          84.91      0.36     0.559    0.559    1.257    0.364
  1.72- 1.39       16       20        9    45.0        1.8         -30.67     -0.15     0.766    0.766    0.000   -0.126
  1.39- 1.14       20       20       11    55.0        1.8         872.32      0.23     0.892    0.892    1.391    0.106
  1.14- 1.07       22       20       11    55.0        2.0         -71.35     -0.23     0.790    0.790    0.000    0.095
  1.07- 1.02       25       20       13    65.0        1.9          45.48      0.40     0.818    0.818    3.718   -0.096
  1.02- 0.96       24       20       13    65.0        1.8          65.29      0.35     0.811    0.811    1.874    0.044
  0.96- 0.91       27       20       14    70.0        1.9         110.14      0.32     0.775    0.775    2.151    0.110
  0.91- 0.87       30       20       15    75.0        2.0         -13.35     -0.14     0.872    0.872    0.000   -0.357
  0.87- 0.83       18       20       10    50.0        1.8           6.57      0.07     0.791    0.791   11.590    0.094
  0.83- 0.80       20       23       12    52.2        1.7          -4.98     -0.04     0.768    0.768    0.000   -0.125
--------------------------------------------------------------------------------------------------------------------------
  2.13- 0.80      222      203      118    58.1        1.9         100.81      0.12     0.823    0.823    2.394    0.102
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
? singular matrix due to nobs<3 (nobs:1,count:12,pRefineOrientODX_CRY)
FAILED TO REFINE WITH CURRENT UB SETTING!!
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7301/exp_7301_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 214 reflections on 419 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 437 reflections on 34 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 370 reflections on 34 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_auto_dyn.cif_cap
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO:  _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\struct\olex2_exp_7301_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\struct\olex2_exp_7301_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\struct\olex2_exp_7301_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\struct\olex2_exp_7301_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\struct\olex2_exp_7301_auto\olex2\temp\*.*)
AC6 unit cell: 2.23873 3.37229 6.90888 92.17961 86.75367 72.52447
AutoChem6(6966) dir: C:\Xcalibur\Olex2-1.5-ac6-020
AutoChem6(6966)/Olex2 report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\struct\olex2_exp_7301_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\struct\olex2_exp_7301_auto\exp_7301_auto_template.log" for further details

Process information (Thu Sep 19 13:46:29 2024)
ID: 16048; threads 60; handles 1560; mem 606804.00 (5962232.00)kB; time: 3d 1h 50m 33s

MEMORY INFO: Memory PF:12428.0, Ph:7217.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1559, Memory: PF:592.6,peak PF: 966.5, WS: 214.6, 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!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 13:46:29 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.run
AUTO INFO: Clearing peak tables (hunting=12 peaks,xyz=12 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 13:46:29 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 (11,max:12)
AUTO INFO: 11 peaks in the peak location table
PEAK EXTRACT INFO: Started at Thu Sep 19 13:46:29 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: 2 skipped due to low intensity
PEAK EXTRACT INFO: 1 skipped due to odd profile size
PEAK EXTRACT INFO: Mosaicity estimation - run #1
 2D mosaicity: e1=0.04deg e2=0.04deg
Realloc peak table for 21 peaks
Realloc peak location table for 21 peaks
PEAK EXTRACT INFO: 18 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: 18 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   7.216   2.680    27.5      246.4    25.2
       5   2.434   1.953    13.7      105.8     8.2
       5   1.942   1.352     8.4       41.4     4.5
       3   1.311   1.110    15.5       94.7     3.5
All:
      18   7.216   1.110    16.4      125.1    11.1
Cumulative resolution histogram (observable peaks only)
     N     d max   d min I/sig(obs) Max_pixel Bg_level
       5   7.216   2.680    27.5      246.4    25.2
      10   7.216   1.953    20.6      176.1    16.7
      15   7.216   1.352    16.5      131.2    12.6
      18   7.216   1.110    16.4      125.1    11.1
All:
      18   7.216   1.110    16.4      125.1    11.1
Realloc peak table for 118 peaks
Realloc peak location table for 118 peaks
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\exp_7301_peakextract_1"
PEAK EXTRACT INFO: 18 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 13:46:29 2024

*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 13:46:29 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
18 peak locations are merged to 18 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 18 unindexed peaks to the CrysAlis peak table (18 with profile info)

AUTO INFO: Finished at Thu Sep 19 13:46:29 2024
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 13:46:30 2024)
ID: 16048; threads 60; handles 1560; mem 606804.00 (5962232.00)kB; time: 3d 1h 50m 34s

MEMORY INFO: Memory PF:12432.0, Ph:7219.0, V:5822.0;  
MEMORY INFO: Process info - Handles: 1559, Memory: PF:592.6,peak PF: 966.5, WS: 214.9, 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!
 
MEMORY INFO: Memory PF:12433.0, Ph:7219.0, V:5824.0;  
MEMORY INFO: Process info - Handles: 1559, Memory: PF:594.4,peak PF: 966.5, WS: 216.7, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1018),V:29.2 (#34)
MEMORY INFO: Tracker: RED 32.0 (#15)
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 13:46:30 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:
      -0.007669    0.007189    0.000128   (  0.000089    0.000063    0.000020 )
      -0.008936   -0.003057    0.000053   (  0.000087    0.000062    0.000019 )
      -0.000442    0.000244    0.003642   (  0.000038    0.000027    0.000008 )
      2.23873 (    0.01951 )     3.37229 (    0.02694 )     6.90888 (    0.01584 )
     92.17961 (    0.36461 )    86.75367 (    0.37435 )    72.52447 (    0.74216 )
  V =        49.59
Selected cell (from UM rr/UM ttt/UM f):
31     2.2387     3.3723     6.9089    92.1796    86.7537    72.5245         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 2.23873 3.37229 6.90888 92.17961 86.75367 72.52447
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 13:46:30 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.007669    0.007189    0.000128   (  0.000089    0.000063    0.000020 )
      -0.008936   -0.003057    0.000053   (  0.000087    0.000062    0.000019 )
      -0.000442    0.000244    0.003642   (  0.000038    0.000027    0.000008 )
   M - matrix:
       0.000166   -0.000048    0.000001   (  0.000002    0.000001    0.000000 )
      -0.000048    0.000057   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000001   -0.000000    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.24(2)  3.37(3)  6.909(16)       
      92.2(4)  86.8(4)  72.5(7)    
      V = 49.6(6) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, 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 (117,max:118)
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, 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=480, 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=480, 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=480, 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
PRO INFO: User interrupt from keyboard - by thread (Thu Sep 19 13:46:30 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 47 obs out of 804 (total:804,skipped:0) (5.85%)
   UB - matrix:
      -0.007669    0.007189    0.000128   (  0.000089    0.000063    0.000020 )
      -0.008936   -0.003057    0.000053   (  0.000087    0.000062    0.000019 )
      -0.000442    0.000244    0.003642   (  0.000038    0.000027    0.000008 )
   M - matrix:
       0.000166   -0.000048    0.000001   (  0.000002    0.000001    0.000000 )
      -0.000048    0.000057   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000001   -0.000000    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.24(2)  3.37(3)  6.909(16)       
      92.2(4)  86.8(4)  72.5(7)    
      V = 49.6(6) 
********************** 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

Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.7  |         1    |    0.068 ( 0.000)   |    0.051 ( 0.000)   |    0.342 ( 0.000)   |
  0.7- 0.7  |         1    |    0.043 ( 0.000)   |    0.036 ( 0.000)   |    0.188 ( 0.000)   |
  0.7- 0.7  |         1    |    0.041 ( 0.000)   |    0.032 ( 0.000)   |    0.599 ( 0.000)   |
  0.7- 0.7  |         1    |    0.050 ( 0.000)   |    0.037 ( 0.000)   |    1.056 ( 0.000)   |
  0.9- 0.9  |         1    |    0.064 ( 0.000)   |    0.072 ( 0.000)   |    0.666 ( 0.000)   |
  1.0- 1.0  |         1    |    0.040 ( 0.000)   |    0.032 ( 0.000)   |    0.837 ( 0.000)   |
  1.1- 1.1  |         1    |    0.041 ( 0.000)   |    0.061 ( 0.000)   |    2.705 ( 0.000)   |
  1.1- 1.1  |         1    |    0.042 ( 0.000)   |    0.041 ( 0.000)   |    1.458 ( 0.000)   |
  1.1- 1.1  |         1    |    0.049 ( 0.000)   |    0.048 ( 0.000)   |    0.430 ( 0.000)   |
  1.3- 1.7  |         3    |    0.057 ( 0.027)   |    0.039 ( 0.003)   |    0.553 ( 0.277)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.7  |        12    |    0.051 ( 0.016)   |    0.044 ( 0.012)   |    0.828 ( 0.665)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0210 b=0.99
 e2 dimension: a=0.0890 b=0.94
 e3 dimension: a=0.6036 b=0.50

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 13:46:30 2024
PROFFITMAIN - Started at Thu Sep 19 13:46:30 2024

Process information (Thu Sep 19 13:46:32 2024)
ID: 16048; threads 58; handles 1548; mem 603044.00 (5960184.00)kB; time: 3d 1h 50m 36s

MEMORY INFO: Memory PF:12460.0, Ph:7232.0, V:5820.0;  
MEMORY INFO: Process info - Handles: 1547, Memory: PF:588.9,peak PF: 966.5, WS: 211.3, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:1.2 (#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!
 
