Your current setup file is: C:\Users\msiegle2\Desktop\xs2212a\xs2212a.par Goniometer type: KM4 (km4gonio.xdll) Your current setup file is: C:\Users\msiegle2\Desktop\xs2212a\xs2212a.par WINDOWS INFORMATION: (40.53 64-bit (release 29-04-2019)) System version: WINDOWS 10, Build: 17134 Screen resolution:1920x1080 (Primary screen); Fonts: 120; Color: 32 bits; monitors: 1 Switching to new KM4 collision model (Atlas (SuperNova, Dual, Cu at home/near, Mo active, extended big cabinet), rail: Extended,1.1.20.)... Collision model: SuperNova (Dual, Cu at home/near), CCS camera Atlas, Large cabinet extended access, Extended rail, Beamstop gemini Mo CAMCCS CCD INTERFACE Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\xs2212a_peakhunt" No constraint UB - matrix: 0.066099 0.015227 0.006553 ( 0.000019 0.000016 0.000016 ) -0.016156 0.064789 0.013164 ( 0.000017 0.000014 0.000014 ) -0.003423 -0.014388 0.066425 ( 0.000020 0.000016 0.000017 ) M - matrix: 0.004642 0.000009 -0.000007 ( 0.000003 0.000002 0.000002 ) 0.000009 0.004636 -0.000003 ( 0.000002 0.000002 0.000001 ) -0.000007 -0.000003 0.004629 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: 0.066099 0.015227 0.006553 ( 0.000019 0.000016 0.000016 ) -0.016156 0.064789 0.013164 ( 0.000017 0.000014 0.000014 ) -0.003423 -0.014388 0.066425 ( 0.000020 0.000016 0.000017 ) M - matrix: 0.004634 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004634 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004634 ( 0.000000 0.000000 0.000001 ) UB fit with 1329 obs out of 1849 (total:1850,skipped:1) (71.88%) unit cell: 10.411(3) 10.417(2) 10.426(3) 89.963(19) 89.91(2) 90.11(2) V = 1130.7(5) unit cell: 10.4178(6) 10.4178(6) 10.4178(6) 90.0 90.0 90.0 V = 1130.67(12) No constraint UB - matrix: 0.066080 0.015319 0.006418 ( 0.000018 0.000014 0.000015 ) -0.016319 0.064794 0.013232 ( 0.000015 0.000013 0.000013 ) -0.003143 -0.014411 0.066361 ( 0.000017 0.000014 0.000014 ) M - matrix: 0.004643 0.000000 -0.000000 ( 0.000002 0.000001 0.000002 ) 0.000000 0.004641 -0.000001 ( 0.000001 0.000002 0.000001 ) -0.000000 -0.000001 0.004620 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: 0.066080 0.015319 0.006418 ( 0.000018 0.000014 0.000015 ) -0.016319 0.064794 0.013232 ( 0.000015 0.000013 0.000013 ) -0.003143 -0.014411 0.066361 ( 0.000017 0.000014 0.000014 ) M - matrix: 0.004633 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004633 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004633 ( 0.000000 0.000000 0.000001 ) UB fit with 1351 obs out of 1849 (total:1850,skipped:1) (73.07%) unit cell: 10.410(3) 10.412(2) 10.435(2) 89.993(16) 89.995(19) 90.002(18) V = 1131.1(4) unit cell: 10.4191(6) 10.4191(6) 10.4191(6) 90.0 90.0 90.0 V = 1131.07(12) UB fit with 1351 obs out of 1849 (total:1850,skipped:1) (73.07%) UB - matrix: 0.066050 0.015364 0.006368 ( 0.000017 0.000014 0.000014 ) -0.016388 0.064786 0.013238 ( 0.000015 0.000012 0.000013 ) -0.003032 -0.014434 0.066366 ( 0.000016 0.000013 0.000014 ) M - matrix: 0.004640 -0.000003 0.000002 ( 0.000002 0.000001 0.000001 ) -0.000003 0.004642 -0.000002 ( 0.000001 0.000002 0.000001 ) 0.000002 -0.000002 0.004620 ( 0.000001 0.000001 0.000002 ) unit cell: 10.413(2) 10.4110(19) 10.435(2) 89.969(16) 90.030(18) 89.961(17) V = 1131.2(4) No constraint UB - matrix: 0.066044 0.015376 0.006354 ( 0.000016 0.000013 0.000014 ) -0.016418 0.064780 0.013234 ( 0.000015 0.000012 0.000013 ) -0.002994 -0.014441 0.066365 ( 0.000016 0.000013 0.000014 ) M - matrix: 0.004640 -0.000005 0.000004 ( 0.000002 0.000001 0.000001 ) -0.000005 0.004641 -0.000003 ( 0.000001 0.000002 0.000001 ) 0.000004 -0.000003 0.004620 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066044 0.015376 0.006354 ( 0.000016 0.000013 0.000014 ) -0.016418 0.064780 0.013234 ( 0.000015 0.000012 0.000013 ) -0.002994 -0.014441 0.066365 ( 0.000016 0.000013 0.000014 ) M - matrix: 0.004632 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004632 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004632 ( 0.000000 0.000000 0.000001 ) UB fit with 1366 obs out of 1849 (total:1850,skipped:1) (73.88%) unit cell: 10.413(2) 10.4113(19) 10.436(2) 89.958(16) 90.046(18) 89.940(17) V = 1131.3(4) unit cell: 10.4198(6) 10.4198(6) 10.4198(6) 90.0 90.0 90.0 V = 1131.30(12) OTKP changes: 188 2 7 8 Cycle 1 - Res: 0.035338, da=0.031958, sx=0.003235, sy=0.003870, h=0.010130, k=0.006966, l=0.007133, LM=0.000000 Cycle 2 - Res: 0.033135, da=0.030167, sx=0.002935, sy=0.003417, h=0.009329, k=0.006216, l=0.006475, LM=0.000000 Cycle 3 - Res: 0.033131, da=0.030163, sx=0.002935, sy=0.003416, h=0.009329, k=0.006216, l=0.006476, LM=0.000000 Cycle 4 - Res: 0.033131, da=0.030163, sx=0.002935, sy=0.003416, h=0.009329, k=0.006216, l=0.006476, LM=0.000000 Cycle 5 - Res: 0.033131, da=0.030163, sx=0.002935, sy=0.003416, h=0.009329, k=0.006216, l=0.006476, LM=0.000000 Model change (all parameters): Omega Offset -0.003780 -0.032083 -0.0283026 3.6561e-006 1 Kappa Offset -0.112630 -0.112630 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.029020 50.029020 0 0 0 Beta Value -0.000700 -0.000700 0 0 0 Theta Offset -0.139000 -0.226572 -0.087572 5.37247e-006 1 Det. D. Scale 53.000000 52.979409 -0.0205907 3.55064e-006 1 Det. Offset X 1028.431000 1025.654702 -2.7763 0.000120353 1 Det. Offset Y 1027.411000 1026.462263 -0.948737 0.000135954 1 Det. Rot. X 0.728000 0.676873 -0.0511275 2.57315e-006 1 Det. Rot. Y -0.079000 0.006902 0.0859018 5.9687e-006 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.004240 0.108615 0.112855 3.20063e-006 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 12.252710 12.136526 -0.116184 2.97214e-006 1 Cryst. Rot. Y -2.518674 -2.548754 -0.0300798 3.35973e-006 1 Cryst. Rot. Z 13.959937 14.041420 0.0814836 4.40533e-006 1 Rec. latt. a* 0.096038 0.096224 0.000186074 6.12577e-009 1 Rec. latt. b* 0.096050 0.096165 0.000115486 5.12105e-009 1 Rec. latt. c* 0.095825 0.095997 0.000171376 5.60112e-009 1 Rec. latt. al* 90.042227 90.018139 -0.0240879 3.81519e-006 1 Rec. latt. be* 89.953880 90.015914 0.0620343 4.34411e-006 1 Rec. latt. ga* 90.059779 90.012717 -0.0470621 4.08512e-006 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: 0.066143 0.015553 0.006319 ( 0.000017 0.000014 0.000014 ) -0.016553 0.064850 0.013155 ( 0.000014 0.000011 0.000012 ) -0.002997 -0.014324 0.066514 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004658 -0.000002 0.000001 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004653 -0.000001 ( 0.000001 0.000002 0.000001 ) 0.000001 -0.000001 0.004637 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066143 0.015553 0.006319 ( 0.000017 0.000014 0.000014 ) -0.016553 0.064850 0.013155 ( 0.000014 0.000011 0.000012 ) -0.002997 -0.014324 0.066514 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004646 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004646 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004646 ( 0.000000 0.000000 0.000000 ) UB fit with 1364 obs out of 1849 (total:1850,skipped:1) (73.77%) unit cell: 10.393(2) 10.3987(18) 10.416(2) 89.984(14) 90.010(17) 89.977(16) V = 1125.7(4) unit cell: 10.4025(5) 10.4025(5) 10.4025(5) 90.0 90.0 90.0 V = 1125.69(10) No constraint UB - matrix: 0.066145 0.015553 0.006316 ( 0.000017 0.000014 0.000014 ) -0.016554 0.064849 0.013156 ( 0.000013 0.000011 0.000012 ) -0.002995 -0.014324 0.066513 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004658 -0.000002 0.000001 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004653 -0.000001 ( 0.000001 0.000002 0.000001 ) 0.000001 -0.000001 0.004637 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066145 0.015553 0.006316 ( 0.000017 0.000014 0.000014 ) -0.016554 0.064849 0.013156 ( 0.000013 0.000011 0.000012 ) -0.002995 -0.014324 0.066513 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004646 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004646 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004646 ( 0.000000 0.000000 0.000000 ) UB fit with 1364 obs out of 1849 (total:1850,skipped:1) (73.77%) unit cell: 10.392(2) 10.3989(17) 10.416(2) 89.983(14) 90.010(17) 89.977(16) V = 1125.7(4) unit cell: 10.4026(5) 10.4026(5) 10.4026(5) 90.0 90.0 90.0 V = 1125.69(10) No constraint UB - matrix: 0.066127 0.015464 0.006280 ( 0.000018 0.000014 0.000015 ) -0.016453 0.064864 0.013196 ( 0.000014 0.000011 0.000012 ) -0.003001 -0.014334 0.066485 ( 0.000016 0.000013 0.000014 ) M - matrix: 0.004653 -0.000002 -0.000001 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004652 0.000000 ( 0.000001 0.000002 0.000001 ) -0.000001 0.000000 0.004634 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066127 0.015464 0.006280 ( 0.000018 0.000014 0.000015 ) -0.016453 0.064864 0.013196 ( 0.000014 0.000011 0.000012 ) -0.003001 -0.014334 0.066485 ( 0.000016 0.000013 0.000014 ) M - matrix: 0.004644 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004644 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004644 ( 0.000000 0.000000 0.000001 ) UB fit with 1340 obs out of 1849 (total:1850,skipped:1) (72.47%) unit cell: 10.399(3) 10.3995(18) 10.420(2) 90.001(15) 89.984(18) 89.980(17) V = 1126.8(4) unit cell: 10.4060(6) 10.4060(6) 10.4060(6) 90.0 90.0 90.0 V = 1126.82(11) Cycle 1 - Res: 0.031742, da=0.028573, sx=0.002961, sy=0.003464, h=0.009293, k=0.006618, l=0.006340, LM=0.000000 Cycle 2 - Res: 0.031281, da=0.028358, sx=0.002864, sy=0.003269, h=0.008905, k=0.006136, l=0.006206, LM=0.000000 Cycle 3 - Res: 0.031279, da=0.028356, sx=0.002864, sy=0.003269, h=0.008905, k=0.006136, l=0.006207, LM=0.000000 Cycle 4 - Res: 0.031279, da=0.028356, sx=0.002864, sy=0.003269, h=0.008905, k=0.006136, l=0.006207, LM=0.000000 Cycle 5 - Res: 0.031279, da=0.028356, sx=0.002864, sy=0.003269, h=0.008905, k=0.006136, l=0.006207, LM=0.000000 Model change (all parameters): Omega Offset -0.003780 -0.036481 -0.0327009 3.50583e-006 1 Kappa Offset -0.112630 -0.112630 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.029020 50.029020 0 0 0 Beta Value -0.000700 -0.000700 0 0 0 Theta Offset -0.139000 -0.139000 0 0 0 Det. D. Scale 53.000000 52.980521 -0.019479 3.41085e-006 1 Det. Offset X 1028.431000 1027.599043 -0.831957 2.68876e-005 1 Det. Offset Y 1027.411000 1026.536680 -0.87432 0.00013123 1 Det. Rot. X 0.728000 0.690229 -0.0377709 2.4868e-006 1 Det. Rot. Y -0.079000 -0.016759 0.0622414 5.76111e-006 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.004240 0.083736 0.0879759 3.09001e-006 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 12.144189 12.119434 -0.024755 2.87667e-006 1 Cryst. Rot. Y -2.521563 -2.519007 0.00255577 3.22892e-006 1 Cryst. Rot. Z 13.971606 14.050484 0.0788775 4.23727e-006 1 Rec. latt. a* 0.096164 0.096217 5.22755e-005 5.85044e-009 1 Rec. latt. b* 0.096159 0.096155 -3.41891e-006 4.95683e-009 1 Rec. latt. c* 0.095971 0.096005 3.39117e-005 5.45135e-009 1 Rec. latt. al* 89.998974 90.008935 0.00996096 3.69779e-006 1 Rec. latt. be* 90.016308 90.011490 -0.0048183 4.17899e-006 1 Rec. latt. ga* 90.019563 90.013560 -0.00600299 3.93383e-006 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: 0.066146 0.015562 0.006303 ( 0.000017 0.000014 0.000014 ) -0.016553 0.064849 0.013157 ( 0.000014 0.000011 0.000012 ) -0.002983 -0.014313 0.066510 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004658 -0.000001 0.000001 ( 0.000002 0.000001 0.000001 ) -0.000001 0.004652 -0.000001 ( 0.000001 0.000002 0.000001 ) 0.000001 -0.000001 0.004636 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066146 0.015562 0.006303 ( 0.000017 0.000014 0.000014 ) -0.016553 0.064849 0.013157 ( 0.000014 0.000011 0.000012 ) -0.002983 -0.014313 0.066510 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004646 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004646 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004646 ( 0.000000 0.000000 0.000000 ) UB fit with 1359 obs out of 1849 (total:1850,skipped:1) (73.50%) unit cell: 10.392(2) 10.3990(17) 10.4169(19) 89.992(14) 90.009(17) 89.983(16) V = 1125.8(4) unit cell: 10.4028(5) 10.4028(5) 10.4028(5) 90.0 90.0 90.0 V = 1125.76(10) No constraint UB - matrix: 0.066148 0.015560 0.006303 ( 0.000017 0.000014 0.000014 ) -0.016554 0.064849 0.013157 ( 0.000014 0.000011 0.000012 ) -0.002981 -0.014312 0.066510 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004658 -0.000002 0.000001 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004652 -0.000001 ( 0.000001 0.000002 0.000001 ) 0.000001 -0.000001 0.004636 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066148 0.015560 0.006303 ( 0.000017 0.000014 0.000014 ) -0.016554 0.064849 0.013157 ( 0.000014 0.000011 0.000012 ) -0.002981 -0.014312 0.066510 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004646 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004646 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004646 ( 0.000000 0.000000 0.000000 ) UB fit with 1359 obs out of 1849 (total:1850,skipped:1) (73.50%) unit cell: 10.392(2) 10.3991(17) 10.4168(19) 89.992(14) 90.011(17) 89.980(16) V = 1125.7(4) unit cell: 10.4027(5) 10.4027(5) 10.4027(5) 90.0 90.0 90.0 V = 1125.75(10) No constraint UB - matrix: 0.066127 0.015464 0.006280 ( 0.000018 0.000014 0.000015 ) -0.016453 0.064864 0.013196 ( 0.000014 0.000011 0.000012 ) -0.003001 -0.014334 0.066485 ( 0.000016 0.000013 0.000014 ) M - matrix: 0.004653 -0.000002 -0.000001 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004652 0.000000 ( 0.000001 0.000002 0.000001 ) -0.000001 0.000000 0.004634 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066127 0.015464 0.006280 ( 0.000018 0.000014 0.000015 ) -0.016453 0.064864 0.013196 ( 0.000014 0.000011 0.000012 ) -0.003001 -0.014334 0.066485 ( 0.000016 0.000013 0.000014 ) M - matrix: 0.004644 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004644 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004644 ( 0.000000 0.000000 0.000001 ) UB fit with 1340 obs out of 1849 (total:1850,skipped:1) (72.47%) unit cell: 10.399(3) 10.3995(18) 10.420(2) 90.001(15) 89.984(18) 89.980(17) V = 1126.8(4) unit cell: 10.4060(6) 10.4060(6) 10.4060(6) 90.0 90.0 90.0 V = 1126.82(11) Cycle 1 - Res: 0.031742, da=0.028573, sx=0.002961, sy=0.003464, h=0.009293, k=0.006618, l=0.006340, LM=0.000000 Cycle 2 - Res: 0.031062, da=0.028108, sx=0.002859, sy=0.003265, h=0.008924, k=0.006099, l=0.006251, LM=0.000000 Cycle 3 - Res: 0.031062, da=0.028108, sx=0.002859, sy=0.003265, h=0.008924, k=0.006099, l=0.006251, LM=0.000000 Cycle 4 - Res: 0.031062, da=0.028108, sx=0.002859, sy=0.003265, h=0.008924, k=0.006099, l=0.006251, LM=0.000000 Model change (all parameters): Omega Offset -0.003780 -0.003780 0 0 0 Kappa Offset -0.112630 -0.112630 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.029020 50.029020 0 0 0 Beta Value -0.000700 -0.000700 0 0 0 Theta Offset -0.139000 -0.139000 0 0 0 Det. D. Scale 53.000000 52.977382 -0.0226182 3.36937e-006 1 Det. Offset X 1028.431000 1027.585631 -0.845369 2.6653e-005 1 Det. Offset Y 1027.411000 1026.529972 -0.881028 0.000130255 1 Det. Rot. X 0.728000 0.695664 -0.0323355 2.39956e-006 1 Det. Rot. Y -0.079000 -0.014808 0.0641917 5.71469e-006 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.004240 0.082793 0.0870333 3.06568e-006 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 12.144189 12.129880 -0.0143092 2.63013e-006 1 Cryst. Rot. Y -2.521563 -2.522712 -0.00114914 3.18097e-006 1 Cryst. Rot. Z 13.971606 14.024716 0.0531102 3.18705e-006 1 Rec. latt. a* 0.096164 0.096222 5.72547e-005 5.78346e-009 1 Rec. latt. b* 0.096159 0.096159 -1.33478e-009 4.90737e-009 1 Rec. latt. c* 0.095971 0.096006 3.46863e-005 5.41107e-009 1 Rec. latt. al* 89.998974 90.010506 0.0115323 3.66694e-006 1 Rec. latt. be* 90.016308 90.014818 -0.00149056 4.13325e-006 1 Rec. latt. ga* 90.019563 90.015617 -0.00394616 3.89876e-006 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: 0.066156 0.015529 0.006301 ( 0.000017 0.000014 0.000014 ) -0.016529 0.064855 0.013169 ( 0.000013 0.000011 0.000012 ) -0.002985 -0.014322 0.066514 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004659 -0.000002 0.000001 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004652 -0.000001 ( 0.000001 0.000002 0.000001 ) 0.000001 -0.000001 0.004637 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066156 0.015529 0.006301 ( 0.000017 0.000014 0.000014 ) -0.016529 0.064855 0.013169 ( 0.000013 0.000011 0.000012 ) -0.002985 -0.014322 0.066514 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004646 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004646 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004646 ( 0.000000 0.000000 0.000000 ) UB fit with 1361 obs out of 1849 (total:1850,skipped:1) (73.61%) unit cell: 10.392(2) 10.3990(17) 10.4159(19) 89.991(14) 90.008(17) 89.976(16) V = 1125.6(4) unit cell: 10.4023(5) 10.4023(5) 10.4023(5) 90.0 90.0 90.0 V = 1125.60(10) No constraint UB - matrix: 0.066160 0.015525 0.006302 ( 0.000017 0.000014 0.000014 ) -0.016529 0.064855 0.013168 ( 0.000013 0.000011 0.000011 ) -0.002983 -0.014322 0.066509 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004659 -0.000002 0.000001 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004652 -0.000001 ( 0.000001 0.000002 0.000001 ) 0.000001 -0.000001 0.004637 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066160 0.015525 0.006302 ( 0.000017 0.000014 0.000014 ) -0.016529 0.064855 0.013168 ( 0.000013 0.000011 0.000011 ) -0.002983 -0.014322 0.066509 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004646 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004646 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004646 ( 0.000000 0.000000 0.000000 ) UB fit with 1361 obs out of 1849 (total:1850,skipped:1) (73.61%) unit cell: 10.391(2) 10.3990(17) 10.4167(19) 89.991(14) 90.011(17) 89.974(16) V = 1125.6(4) unit cell: 10.4024(6) 10.4024(6) 10.4024(6) 90.0 90.0 90.0 V = 1125.63(10) No constraint UB - matrix: 0.066127 0.015464 0.006280 ( 0.000018 0.000014 0.000015 ) -0.016453 0.064864 0.013196 ( 0.000014 0.000011 0.000012 ) -0.003001 -0.014334 0.066485 ( 0.000016 0.000013 0.000014 ) M - matrix: 0.004653 -0.000002 -0.000001 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004652 0.000000 ( 0.000001 0.000002 0.000001 ) -0.000001 0.000000 0.004634 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066127 0.015464 0.006280 ( 0.000018 0.000014 0.000015 ) -0.016453 0.064864 0.013196 ( 0.000014 0.000011 0.000012 ) -0.003001 -0.014334 0.066485 ( 0.000016 0.000013 0.000014 ) M - matrix: 0.004644 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004644 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004644 ( 0.000000 0.000000 0.000001 ) UB fit with 1340 obs out of 1849 (total:1850,skipped:1) (72.47%) unit cell: 10.399(3) 10.3995(18) 10.420(2) 90.001(15) 89.984(18) 89.980(17) V = 1126.8(4) unit cell: 10.4060(6) 10.4060(6) 10.4060(6) 90.0 90.0 90.0 V = 1126.82(11) Cycle 1 - Res: 0.031742, da=0.028573, sx=0.002961, sy=0.003464, h=0.009293, k=0.006618, l=0.006340, LM=0.000000 Cycle 2 - Res: 0.031792, da=0.028852, sx=0.002914, sy=0.003217, h=0.009207, k=0.006100, l=0.006119, LM=0.000000 Cycle 3 - Res: 0.031792, da=0.028853, sx=0.002914, sy=0.003217, h=0.009207, k=0.006100, l=0.006120, LM=0.000000 Cycle 4 - Res: 0.031792, da=0.028853, sx=0.002914, sy=0.003217, h=0.009207, k=0.006100, l=0.006120, LM=0.000000 Model change (all parameters): Omega Offset -0.003780 -0.003780 0 0 0 Kappa Offset -0.112630 -0.112630 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.029020 50.029020 0 0 0 Beta Value -0.000700 -0.000700 0 0 0 Theta Offset -0.139000 -0.139000 0 0 0 Det. D. Scale 53.000000 53.000000 0 0 0 Det. Offset X 1028.431000 1027.639569 -0.791431 2.68512e-005 1 Det. Offset Y 1027.411000 1025.970474 -1.44053 2.60118e-005 1 Det. Rot. X 0.728000 0.728000 0 0 0 Det. Rot. Y -0.079000 -0.079000 0 0 0 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.004240 -0.004240 0 0 0 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X 12.144189 12.118701 -0.0254882 2.52649e-006 1 Cryst. Rot. Y -2.521563 -2.496530 0.0250329 3.13249e-006 1 Cryst. Rot. Z 13.971606 14.013666 0.04206 3.10268e-006 1 Rec. latt. a* 0.096164 0.096209 4.491e-005 5.22737e-009 1 Rec. latt. b* 0.096159 0.096151 -7.66968e-006 4.21508e-009 1 Rec. latt. c* 0.095971 0.095968 -3.22045e-006 4.55258e-009 1 Rec. latt. al* 89.998974 89.995793 -0.00318063 3.67959e-006 1 Rec. latt. be* 90.016308 90.019930 0.00362176 4.1883e-006 1 Rec. latt. ga* 90.019563 90.010851 -0.00871161 3.97631e-006 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: 0.066158 0.015527 0.006244 ( 0.000017 0.000014 0.000015 ) -0.016520 0.064852 0.013177 ( 0.000013 0.000011 0.000012 ) -0.002949 -0.014308 0.066487 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004659 -0.000002 -0.000001 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004652 0.000000 ( 0.000001 0.000002 0.000001 ) -0.000001 0.000000 0.004633 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066158 0.015527 0.006244 ( 0.000017 0.000014 0.000015 ) -0.016520 0.064852 0.013177 ( 0.000013 0.000011 0.000012 ) -0.002949 -0.014308 0.066487 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004645 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004645 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004645 ( 0.000000 0.000000 0.000000 ) UB fit with 1347 obs out of 1849 (total:1850,skipped:1) (72.85%) unit cell: 10.392(2) 10.3999(17) 10.4206(19) 90.002(14) 89.992(17) 89.977(16) V = 1126.2(4) unit cell: 10.4042(5) 10.4042(5) 10.4042(5) 90.0 90.0 90.0 V = 1126.23(10) No constraint UB - matrix: 0.066158 0.015527 0.006244 ( 0.000017 0.000014 0.000015 ) -0.016520 0.064852 0.013177 ( 0.000013 0.000011 0.000012 ) -0.002949 -0.014308 0.066487 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004659 -0.000002 -0.000001 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004652 0.000000 ( 0.000001 0.000002 0.000001 ) -0.000001 0.000000 0.004633 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066158 0.015527 0.006244 ( 0.000017 0.000014 0.000015 ) -0.016520 0.064852 0.013177 ( 0.000013 0.000011 0.000012 ) -0.002949 -0.014308 0.066487 ( 0.000015 0.000012 0.000013 ) M - matrix: 0.004645 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004645 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004645 ( 0.000000 0.000000 0.000000 ) UB fit with 1347 obs out of 1849 (total:1850,skipped:1) (72.85%) unit cell: 10.392(2) 10.3999(17) 10.4206(19) 90.002(14) 89.992(17) 89.977(16) V = 1126.2(4) unit cell: 10.4042(5) 10.4042(5) 10.4042(5) 90.0 90.0 90.0 V = 1126.23(10) No constraint UB - matrix: 0.066127 0.015464 0.006280 ( 0.000018 0.000014 0.000015 ) -0.016453 0.064864 0.013196 ( 0.000014 0.000011 0.000012 ) -0.003001 -0.014334 0.066485 ( 0.000016 0.000013 0.000014 ) M - matrix: 0.004653 -0.000002 -0.000001 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004652 0.000000 ( 0.000001 0.000002 0.000001 ) -0.000001 0.000000 0.004634 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.066127 0.015464 0.006280 ( 0.000018 0.000014 0.000015 ) -0.016453 0.064864 0.013196 ( 0.000014 0.000011 0.000012 ) -0.003001 -0.014334 0.066485 ( 0.000016 0.000013 0.000014 ) M - matrix: 0.004644 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004644 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004644 ( 0.000000 0.000000 0.000001 ) UB fit with 1340 obs out of 1849 (total:1850,skipped:1) (72.47%) unit cell: 10.399(3) 10.3995(18) 10.420(2) 90.001(15) 89.984(18) 89.980(17) V = 1126.8(4) unit cell: 10.4060(6) 10.4060(6) 10.4060(6) 90.0 90.0 90.0 V = 1126.82(11) UB fit with 1344 obs out of 1849 (total:1850,skipped:1) (72.69%) UB - matrix: 0.066131 0.015447 0.006295 ( 0.000018 0.000015 0.000015 ) -0.016426 0.064868 0.013194 ( 0.000014 0.000011 0.000012 ) -0.003039 -0.014336 0.066483 ( 0.000016 0.000013 0.000014 ) M - matrix: 0.004652 -0.000000 -0.000002 ( 0.000002 0.000001 0.000002 ) -0.000000 0.004652 0.000000 ( 0.000001 0.000002 0.000001 ) -0.000002 0.000000 0.004634 ( 0.000002 0.000001 0.000002 ) unit cell: 10.399(3) 10.3995(18) 10.420(2) 90.000(15) 89.970(18) 89.995(17) V = 1126.9(4) WD P/CAL INFO: C:\Users\msiegle2\Desktop\xs2212a\xs2212a_cracker.par written Instrument model: dd: 53.00, x0: 1028.43, y0: 1027.41, beam: -0.00, o0: -0.00, t0: -0.14, k0: -0.11 Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\xs2212a_peakhunt" 1685 peak differences on 704 frames put into peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\xs2212a_peakhunt" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.44 ka= -68.11 ph= 119.34 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.32 ka= -68.11 ph= -24.52 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.32 ka= -66.11 ph= -128.46 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.32 ka= 68.89 ph= 0.28 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.32 ka= 69.89 ph= 92.09 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.44 ka= -38.11 ph= -180.00 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.44 ka= 56.89 ph= 150.00 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.44 ka= 37.89 ph= 120.00 PH S info: 4413 peaks in the peak location table 4413 peak locations are merged to 2773 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 2773 unindexed peaks to the CrysAlis peak table (2773 with profile info) UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2018 (version: 1.5) UM TTT INFO: random number seed 1566416107! 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 TTTSOLUTION 1: 1 327(sub) 1827(all), cF( 1,12) 10.45 10.44 10.36 90.36 89.78 90.49 pr: 282.55, r: 1130.19 UM TTTSOLUTION 2: 2 299(sub) 1543(all), oI(42, 4) 7.35 10.45 22.03 90.46 90.71 89.71 pr: 845.33, r: 1690.66 UM TTTSOLUTION 3: 3 291(sub) 1420(all), hR( 9, 8) 7.33 7.40 35.96 89.73 90.40 120.03 pr: 563.16, r: 1689.47 Peak table: 500(sub) 2773(all) Best cell: 327 indexed, Niggli cF( 1,12): 10.45 10.44 10.36 90.36 89.78 90.49 prim: 282.55, red: 1130.19 UM TTTSOLUTION 1: 4 327(sub) 1827(all), cF( 1,12) 10.45 10.44 10.36 90.36 89.78 90.49 pr: 282.55, r: 1130.19 UM TTTSOLUTION 2: 5 299(sub) 1543(all), oI(42, 4) 7.35 10.45 22.03 90.46 90.71 89.71 pr: 845.33, r: 1690.66 Peak table: 500(sub) 2773(all) Best cell: 327 indexed, Niggli cF( 1,12): 10.45 10.44 10.36 90.36 89.78 90.49 prim: 282.55, red: 1130.19 UM TTTSOLUTION 1: 6 327(sub) 1827(all), cF( 1,12) 10.45 10.44 10.36 90.36 89.78 90.49 pr: 282.55, r: 1130.19 UM TTTSOLUTION 2: 7 299(sub) 1543(all), oI(42, 4) 7.35 10.45 22.03 90.46 90.71 89.71 pr: 845.33, r: 1690.66 UM TTTSOLUTION 3: 8 302(sub) 1450(all), hR( 9, 8) 7.33 7.37 35.98 89.95 90.20 119.92 pr: 561.93, r: 1685.79 Peak table: 500(sub) 2773(all) Best cell: 327 indexed, Niggli cF( 1,12): 10.45 10.44 10.36 90.36 89.78 90.49 prim: 282.55, red: 1130.19 UM TTTSOLUTION 1: 9 327(sub) 1827(all), cF( 1,12) 10.45 10.44 10.36 90.36 89.78 90.49 pr: 282.55, r: 1130.19 UM TTTSOLUTION 2: 10 299(sub) 1543(all), oI(42, 4) 7.35 10.45 22.03 90.46 90.71 89.71 pr: 845.33, r: 1690.66 UM TTTSOLUTION 3: 11 302(sub) 1450(all), hR( 9, 8) 7.33 7.37 35.98 89.95 90.20 119.92 pr: 561.93, r: 1685.79 Peak table: 500(sub) 2773(all) Best cell: 327 indexed, Niggli cF( 1,12): 10.45 10.44 10.36 90.36 89.78 90.49 prim: 282.55, red: 1130.19 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 12 327(sub) 1827(all), cF( 1,12) 10.45 10.44 10.36 90.36 89.78 90.49 pr: 282.55, r: 1130.19 UM TTTSOLUTION 2: 13 299(sub) 1543(all), oI(42, 4) 7.35 10.45 22.03 90.46 90.71 89.71 pr: 845.33, r: 1690.66 UM TTTSOLUTION 3: 14 302(sub) 1450(all), hR( 9, 8) 7.33 7.37 35.98 89.95 90.20 119.92 pr: 561.93, r: 1685.79 Peak table: 500(sub) 2773(all) Best cell: 327 indexed, Niggli cF( 1,12): 10.45 10.44 10.36 90.36 89.78 90.49 prim: 282.55, red: 1130.19 UM TTTSOLUTION 1: 15 327(sub) 1827(all), cF( 1,12) 10.45 10.44 10.36 90.36 89.78 90.49 pr: 282.55, r: 1130.19 UM TTTSOLUTION 2: 16 299(sub) 1543(all), oI(42, 4) 7.35 10.45 22.03 90.46 90.71 89.71 pr: 845.33, r: 1690.66 UM TTTSOLUTION 3: 17 302(sub) 1450(all), hR( 9, 8) 7.33 7.37 35.98 89.95 90.20 119.92 pr: 561.93, r: 1685.79 Peak table: 500(sub) 2773(all) Best cell: 327 indexed, Niggli cF( 1,12): 10.45 10.44 10.36 90.36 89.78 90.49 prim: 282.55, red: 1130.19 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 18 327(sub) 1827(all), cF( 1,12) 10.45 10.44 10.36 90.36 89.78 90.49 pr: 282.55, r: 1130.19 UM TTTSOLUTION 2: 19 299(sub) 1543(all), oI(42, 4) 7.35 10.45 22.03 90.46 90.71 89.71 pr: 845.33, r: 1690.66 UM TTTSOLUTION 3: 20 302(sub) 1450(all), hR( 9, 8) 7.33 7.37 35.98 89.95 90.20 119.92 pr: 561.93, r: 1685.79 Peak table: 500(sub) 2773(all) Best cell: 327 indexed, Niggli cF( 1,12): 10.45 10.44 10.36 90.36 89.78 90.49 prim: 282.55, red: 1130.19 UM TTTSOLUTION 1: 21 327(sub) 1827(all), cF( 1,12) 10.45 10.44 10.36 90.36 89.78 90.49 pr: 282.55, r: 1130.19 UM TTTSOLUTION 2: 22 299(sub) 1543(all), oI(42, 4) 7.35 10.45 22.03 90.46 90.71 89.71 pr: 845.33, r: 1690.66 UM TTTSOLUTION 3: 23 302(sub) 1450(all), hR( 9, 8) 7.33 7.37 35.98 89.95 90.20 119.92 pr: 561.93, r: 1685.79 Peak table: 500(sub) 2773(all) Best cell: 327 indexed, Niggli cF( 1,12): 10.45 10.44 10.36 90.36 89.78 90.49 prim: 282.55, red: 1130.19 UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)! UM TTTSOLUTION 1: 24 327(sub) 1827(all), cF( 1,12) 10.45 10.44 10.36 90.36 89.78 90.49 pr: 282.55, r: 1130.19 UM TTTSOLUTION 2: 25 299(sub) 1543(all), oI(42, 4) 7.35 10.45 22.03 90.46 90.71 89.71 pr: 845.33, r: 1690.66 UM TTTSOLUTION 3: 26 302(sub) 1450(all), hR( 9, 8) 7.33 7.37 35.98 89.95 90.20 119.92 pr: 561.93, r: 1685.79 Peak table: 500(sub) 2773(all) Best cell: 327 indexed, Niggli cF( 1,12): 10.45 10.44 10.36 90.36 89.78 90.49 prim: 282.55, red: 1130.19 UM TTTSOLUTION 1: 27 327(sub) 1827(all), cF( 1,12) 10.45 10.44 10.36 90.36 89.78 90.49 pr: 282.55, r: 1130.19 UM TTTSOLUTION 2: 28 299(sub) 1543(all), oI(42, 4) 7.35 10.45 22.03 90.46 90.71 89.71 pr: 845.33, r: 1690.66 UM TTTSOLUTION 3: 29 302(sub) 1450(all), hR( 9, 8) 7.33 7.37 35.98 89.95 90.20 119.92 pr: 561.93, r: 1685.79 Peak table: 500(sub) 2773(all) Best cell: 327 indexed, Niggli cF( 1,12): 10.45 10.44 10.36 90.36 89.78 90.49 prim: 282.55, red: 1130.19 Make subset: 0.00026 Make T-vectors: 0.12875 Make unit cell: 0.31346 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 2071 obs out of 2773 (total:2773,skipped:0) (74.68%) UB - matrix: -0.030383 0.044674 0.057704 ( 0.000035 0.000030 0.000035 ) -0.129653 -0.094230 -0.067696 ( 0.000031 0.000027 0.000031 ) 0.028416 -0.055650 0.077105 ( 0.000035 0.000030 0.000035 ) M - matrix: 0.018540 0.009279 0.009215 ( 0.000008 0.000005 0.000006 ) 0.009279 0.013972 0.004666 ( 0.000005 0.000007 0.000005 ) 0.009215 0.004666 0.013858 ( 0.000006 0.000005 0.000008 ) unit cell: 7.340(3) 7.344(3) 7.364(3) 90.34(3) 119.71(4) 119.85(4) V = 281.71(17) UB fit with 2116 obs out of 2773 (total:2773,skipped:0) (76.31%) UB - matrix: -0.030642 0.044554 0.057321 ( 0.000031 0.000028 0.000031 ) -0.129749 -0.094395 -0.067915 ( 0.000028 0.000025 0.000028 ) 0.028599 -0.055398 0.077450 ( 0.000032 0.000028 0.000032 ) M - matrix: 0.018592 0.009298 0.009271 ( 0.000008 0.000005 0.000005 ) 0.009298 0.013964 0.004674 ( 0.000005 0.000006 0.000005 ) 0.009271 0.004674 0.013897 ( 0.000005 0.000005 0.000007 ) unit cell: 7.345(3) 7.350(2) 7.365(3) 90.23(3) 119.87(4) 119.89(4) V = 281.60(15) UB fit with 2102 obs out of 2773 (total:2773,skipped:0) (75.80%) UB - matrix: -0.030766 0.044479 0.057128 ( 0.000029 0.000026 0.000029 ) -0.129785 -0.094455 -0.068005 ( 0.000027 0.000024 0.000027 ) 0.028685 -0.055284 0.077621 ( 0.000030 0.000027 0.000030 ) M - matrix: 0.018614 0.009305 0.009295 ( 0.000007 0.000005 0.000005 ) 0.009305 0.013957 0.004673 ( 0.000005 0.000006 0.000004 ) 0.009295 0.004673 0.013913 ( 0.000005 0.000004 0.000007 ) unit cell: 7.348(2) 7.353(2) 7.366(3) 90.17(3) 119.95(3) 119.92(3) V = 281.60(14) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 2071 obs out of 2773 (total:2773,skipped:0) (74.68%) UB - matrix: -0.030383 0.044674 0.057704 ( 0.000035 0.000030 0.000035 ) -0.129653 -0.094230 -0.067696 ( 0.000031 0.000027 0.000031 ) 0.028416 -0.055650 0.077105 ( 0.000035 0.000030 0.000035 ) M - matrix: 0.018540 0.009279 0.009215 ( 0.000008 0.000005 0.000006 ) 0.009279 0.013972 0.004666 ( 0.000005 0.000007 0.000005 ) 0.009215 0.004666 0.013858 ( 0.000006 0.000005 0.000008 ) unit cell: 7.340(3) 7.344(3) 7.364(3) 90.34(3) 119.71(4) 119.85(4) V = 281.71(17) No constraint UB - matrix: -0.066205 0.006357 0.015348 ( 0.000017 0.000014 0.000014 ) 0.016310 0.013230 0.064864 ( 0.000013 0.000011 0.000011 ) 0.003184 0.066434 -0.014296 ( 0.000015 0.000012 0.000012 ) M - matrix: 0.004659 0.000006 -0.000004 ( 0.000002 0.000001 0.000001 ) 0.000006 0.004629 0.000006 ( 0.000001 0.000002 0.000001 ) -0.000004 0.000006 0.004647 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.066205 0.006357 0.015348 ( 0.000017 0.000014 0.000014 ) 0.016310 0.013230 0.064864 ( 0.000013 0.000011 0.000011 ) 0.003184 0.066434 -0.014296 ( 0.000015 0.000012 0.000012 ) M - matrix: 0.004643 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004643 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004643 ( 0.000000 0.000000 0.000000 ) UB fit with 1871 obs out of 2773 (total:2773,skipped:0) (67.47%) unit cell: 10.391(2) 10.4253(19) 10.4047(17) 90.074(14) 89.954(16) 90.080(17) V = 1127.2(4) unit cell: 10.4071(4) 10.4071(4) 10.4071(4) 90.0 90.0 90.0 V = 1127.16(8) um TTT end at 0.890816 seconds No constraint UB - matrix: -0.066132 0.006275 0.015431 ( 0.000015 0.000013 0.000013 ) 0.016418 0.013213 0.064872 ( 0.000012 0.000010 0.000010 ) 0.003033 0.066471 -0.014330 ( 0.000014 0.000011 0.000011 ) M - matrix: 0.004652 0.000004 0.000001 ( 0.000002 0.000001 0.000001 ) 0.000004 0.004632 0.000001 ( 0.000001 0.000002 0.000001 ) 0.000001 0.000001 0.004652 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066132 0.006275 0.015431 ( 0.000015 0.000013 0.000013 ) 0.016418 0.013213 0.064872 ( 0.000012 0.000010 0.000010 ) 0.003033 0.066471 -0.014330 ( 0.000014 0.000011 0.000011 ) M - matrix: 0.004644 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004644 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004644 ( 0.000000 0.000000 0.000000 ) UB fit with 1862 obs out of 2773 (total:2773,skipped:0) (67.15%) unit cell: 10.399(2) 10.4214(17) 10.3996(16) 90.018(13) 90.014(15) 90.044(16) V = 1127.1(4) unit cell: 10.4067(4) 10.4067(4) 10.4067(4) 90.0 90.0 90.0 V = 1127.06(8) UB fit with 1862 obs out of 2773 (total:2773,skipped:0) (67.15%) UB - matrix: -0.066119 0.006238 0.015462 ( 0.000015 0.000013 0.000012 ) 0.016467 0.013208 0.064866 ( 0.000012 0.000010 0.000010 ) 0.002966 0.066481 -0.014331 ( 0.000013 0.000011 0.000011 ) M - matrix: 0.004652 0.000002 0.000003 ( 0.000002 0.000001 0.000001 ) 0.000002 0.004633 0.000000 ( 0.000001 0.000001 0.000001 ) 0.000003 0.000000 0.004652 ( 0.000001 0.000001 0.000001 ) unit cell: 10.400(2) 10.4207(17) 10.3994(16) 90.006(13) 90.041(15) 90.028(15) V = 1127.0(3) No constraint UB - matrix: -0.066117 0.006222 0.015471 ( 0.000015 0.000013 0.000012 ) 0.016478 0.013210 0.064865 ( 0.000012 0.000010 0.000010 ) 0.002952 0.066482 -0.014330 ( 0.000013 0.000011 0.000010 ) M - matrix: 0.004652 0.000003 0.000004 ( 0.000002 0.000001 0.000001 ) 0.000003 0.004633 0.000000 ( 0.000001 0.000001 0.000001 ) 0.000004 0.000000 0.004652 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066117 0.006222 0.015471 ( 0.000015 0.000013 0.000012 ) 0.016478 0.013210 0.064865 ( 0.000012 0.000010 0.000010 ) 0.002952 0.066482 -0.014330 ( 0.000013 0.000011 0.000010 ) M - matrix: 0.004644 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004644 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004644 ( 0.000000 0.000000 0.000000 ) UB fit with 1857 obs out of 2773 (total:2773,skipped:0) (66.97%) unit cell: 10.400(2) 10.4207(17) 10.3992(16) 90.005(13) 90.045(15) 90.032(15) V = 1127.0(3) unit cell: 10.4065(5) 10.4065(5) 10.4065(5) 90.0 90.0 90.0 V = 1126.99(9) OTKP changes: 193 2 7 8 Cycle 1 - Res: 0.021541, da=0.016536, sx=0.002814, sy=0.003140, h=0.009548, k=0.006182, l=0.006589, LM=0.000000 Cycle 2 - Res: 0.020955, da=0.016404, sx=0.002673, sy=0.002868, h=0.009119, k=0.005964, l=0.005993, LM=0.000000 Cycle 3 - Res: 0.020954, da=0.016403, sx=0.002673, sy=0.002868, h=0.009119, k=0.005965, l=0.005993, LM=0.000000 Cycle 4 - Res: 0.020954, da=0.016403, sx=0.002673, sy=0.002868, h=0.009119, k=0.005965, l=0.005993, LM=0.000000 Cycle 5 - Res: 0.020954, da=0.016403, sx=0.002673, sy=0.002868, h=0.009119, k=0.005965, l=0.005993, LM=0.000000 Model change (all parameters): Omega Offset -0.003780 -0.078912 -0.075132 1.76743e-006 1 Kappa Offset -0.112630 -0.112630 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.029020 50.029020 0 0 0 Beta Value -0.000700 -0.000700 0 0 0 Theta Offset -0.139000 -0.219980 -0.0809803 2.71055e-006 1 Det. D. Scale 53.000000 52.967781 -0.0322191 1.70733e-006 1 Det. Offset X 1028.431000 1025.656435 -2.77457 5.94582e-005 1 Det. Offset Y 1027.411000 1026.109212 -1.30179 6.66014e-005 1 Det. Rot. X 0.728000 0.694031 -0.0339691 1.26844e-006 1 Det. Rot. Y -0.079000 -0.020490 0.0585096 2.99161e-006 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y -0.004240 0.068551 0.0727914 1.54325e-006 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -102.147128 -102.097595 0.0495327 1.51685e-006 1 Cryst. Rot. Y 2.480587 2.472482 -0.0081053 1.64481e-006 1 Cryst. Rot. Z -166.005420 -165.910965 0.094455 2.1357e-006 1 Rec. latt. a* 0.096156 0.096211 5.51707e-005 2.99477e-009 1 Rec. latt. b* 0.095963 0.096024 6.07812e-005 2.69713e-009 1 Rec. latt. c* 0.096161 0.096171 9.83229e-006 2.49413e-009 1 Rec. latt. al* 89.994558 90.021485 0.0269266 1.85728e-006 1 Rec. latt. be* 89.954901 89.960207 0.00530681 2.00999e-006 1 Rec. latt. ga* 89.968241 89.995351 0.0271105 2.11355e-006 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: -0.066136 0.006269 0.015586 ( 0.000014 0.000012 0.000011 ) 0.016592 0.013149 0.064850 ( 0.000011 0.000010 0.000009 ) 0.002930 0.066530 -0.014314 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004658 -0.000001 0.000003 ( 0.000002 0.000001 0.000001 ) -0.000001 0.004638 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 -0.000002 0.004653 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066136 0.006269 0.015586 ( 0.000014 0.000012 0.000011 ) 0.016592 0.013149 0.064850 ( 0.000011 0.000010 0.000009 ) 0.002930 0.066530 -0.014314 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004647 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004647 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004647 ( 0.000000 0.000000 0.000000 ) UB fit with 1872 obs out of 2773 (total:2773,skipped:0) (67.51%) unit cell: 10.393(2) 10.4146(16) 10.3979(15) 89.977(12) 90.040(14) 89.982(14) V = 1125.4(3) unit cell: 10.4018(4) 10.4018(4) 10.4018(4) 90.0 90.0 90.0 V = 1125.44(8) No constraint UB - matrix: -0.066133 0.006271 0.015585 ( 0.000014 0.000012 0.000011 ) 0.016590 0.013150 0.064852 ( 0.000011 0.000010 0.000009 ) 0.002934 0.066530 -0.014314 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004657 -0.000001 0.000003 ( 0.000002 0.000001 0.000001 ) -0.000001 0.004638 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 -0.000002 0.004654 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066133 0.006271 0.015585 ( 0.000014 0.000012 0.000011 ) 0.016590 0.013150 0.064852 ( 0.000011 0.000010 0.000009 ) 0.002934 0.066530 -0.014314 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004647 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004647 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004647 ( 0.000000 0.000000 0.000000 ) UB fit with 1873 obs out of 2773 (total:2773,skipped:0) (67.54%) unit cell: 10.393(2) 10.4146(16) 10.3977(15) 89.978(12) 90.039(14) 89.983(14) V = 1125.5(3) unit cell: 10.4019(4) 10.4019(4) 10.4019(4) 90.0 90.0 90.0 V = 1125.48(8) No constraint UB - matrix: -0.066134 0.006273 0.015585 ( 0.000014 0.000012 0.000011 ) 0.016590 0.013150 0.064851 ( 0.000011 0.000010 0.000009 ) 0.002935 0.066529 -0.014314 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004658 -0.000001 0.000003 ( 0.000002 0.000001 0.000001 ) -0.000001 0.004638 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 -0.000002 0.004653 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066134 0.006273 0.015585 ( 0.000014 0.000012 0.000011 ) 0.016590 0.013150 0.064851 ( 0.000011 0.000010 0.000009 ) 0.002935 0.066529 -0.014314 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004647 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004647 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004647 ( 0.000000 0.000000 0.000000 ) UB fit with 1873 obs out of 2773 (total:2773,skipped:0) (67.54%) unit cell: 10.393(2) 10.4147(16) 10.3978(15) 89.979(12) 90.039(14) 89.982(14) V = 1125.5(3) unit cell: 10.4019(4) 10.4019(4) 10.4019(4) 90.0 90.0 90.0 V = 1125.48(8) UB fit with 1873 obs out of 2773 (total:2773,skipped:0) (67.54%) UB - matrix: -0.066134 0.006273 0.015585 ( 0.000014 0.000012 0.000011 ) 0.016590 0.013150 0.064851 ( 0.000011 0.000010 0.000009 ) 0.002935 0.066529 -0.014314 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004658 -0.000001 0.000003 ( 0.000002 0.000001 0.000001 ) -0.000001 0.004638 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 -0.000002 0.004653 ( 0.000001 0.000001 0.000001 ) unit cell: 10.393(2) 10.4147(16) 10.3978(15) 89.979(12) 90.039(14) 89.982(14) V = 1125.5(3) No constraint UB - matrix: -0.066134 0.006273 0.015585 ( 0.000014 0.000012 0.000011 ) 0.016590 0.013150 0.064851 ( 0.000011 0.000010 0.000009 ) 0.002935 0.066529 -0.014314 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004658 -0.000001 0.000003 ( 0.000002 0.000001 0.000001 ) -0.000001 0.004638 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 -0.000002 0.004653 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066134 0.006273 0.015585 ( 0.000014 0.000012 0.000011 ) 0.016590 0.013150 0.064851 ( 0.000011 0.000010 0.000009 ) 0.002935 0.066529 -0.014314 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004647 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004647 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004647 ( 0.000000 0.000000 0.000000 ) UB fit with 1873 obs out of 2773 (total:2773,skipped:0) (67.54%) unit cell: 10.393(2) 10.4147(16) 10.3978(15) 89.979(12) 90.039(14) 89.982(14) V = 1125.5(3) unit cell: 10.4019(4) 10.4019(4) 10.4019(4) 90.0 90.0 90.0 V = 1125.48(8) OTKP changes: 193 2 7 8 Cycle 1 - Res: 0.021092, da=0.016461, sx=0.002723, sy=0.002944, h=0.009122, k=0.006136, l=0.006078, LM=0.000000 Cycle 2 - Res: 0.021094, da=0.016467, sx=0.002715, sy=0.002956, h=0.009117, k=0.006145, l=0.006067, LM=0.000000 Cycle 3 - Res: 0.021094, da=0.016467, sx=0.002715, sy=0.002956, h=0.009117, k=0.006145, l=0.006067, LM=0.000000 Cycle 4 - Res: 0.021094, da=0.016467, sx=0.002715, sy=0.002956, h=0.009117, k=0.006145, l=0.006067, LM=0.000000 Model change (all parameters): Omega Offset -0.078912 -0.086986 -0.00807357 1.75934e-006 1 Kappa Offset -0.112630 -0.112630 0 0 0 Phi Offset 0.000000 0.000000 0 0 0 Alpha Value 50.029020 50.029020 0 0 0 Beta Value -0.000700 -0.000700 0 0 0 Theta Offset -0.219980 -0.219245 0.000735474 2.70394e-006 1 Det. D. Scale 52.967781 52.962641 -0.0051401 1.70636e-006 1 Det. Offset X 1025.656435 1025.621141 -0.0352934 5.93342e-005 1 Det. Offset Y 1026.109212 1026.128577 0.0193653 6.63476e-005 1 Det. Rot. X 0.694031 0.694518 0.000487097 1.26774e-006 1 Det. Rot. Y -0.020490 -0.021703 -0.00121246 2.98145e-006 1 Det. Rot. Z 0.000000 0.000000 0 0 0 Det. Pixel D 1.000000 1.000000 0 0 0 Det. Pixel X 1.000000 1.000000 0 0 0 Det. Pixel Y 1.000000 1.000000 0 0 0 Det. Alpha 90.000000 90.000000 0 0 0 Det. Beta 90.000000 90.000000 0 0 0 Det. Gamma 90.000000 90.000000 0 0 0 Beam. Rot. Y 0.068551 0.073620 0.00506832 1.53952e-006 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -102.104586 -102.093468 0.0111178 1.51226e-006 1 Cryst. Rot. Y 2.465089 2.466816 0.0017271 1.6276e-006 1 Cryst. Rot. Z -165.918152 -165.905537 0.0126157 2.12307e-006 1 Rec. latt. a* 0.096217 0.096214 -2.7705e-006 2.97361e-009 1 Rec. latt. b* 0.096018 0.096026 7.83285e-006 2.69569e-009 1 Rec. latt. c* 0.096174 0.096175 1.21342e-006 2.4752e-009 1 Rec. latt. al* 90.021069 90.026947 0.0058777 1.84865e-006 1 Rec. latt. be* 89.961248 89.964896 0.00364778 1.99198e-006 1 Rec. latt. ga* 90.017546 90.007553 -0.00999277 2.10156e-006 1 Cryst. Dance X 0.000000 0.000000 0 0 0 Cryst. Dance Y 0.000000 0.000000 0 0 0 Cryst. Dance Z 0.000000 0.000000 0 0 0 No constraint UB - matrix: -0.066135 0.006272 0.015597 ( 0.000014 0.000012 0.000011 ) 0.016602 0.013143 0.064851 ( 0.000011 0.000010 0.000009 ) 0.002931 0.066535 -0.014308 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004658 -0.000002 0.000003 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004639 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 -0.000002 0.004654 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066135 0.006272 0.015597 ( 0.000014 0.000012 0.000011 ) 0.016602 0.013143 0.064851 ( 0.000011 0.000010 0.000009 ) 0.002931 0.066535 -0.014308 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004647 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004647 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004647 ( 0.000000 0.000000 0.000000 ) UB fit with 1873 obs out of 2773 (total:2773,skipped:0) (67.54%) unit cell: 10.393(2) 10.4140(16) 10.3976(15) 89.978(12) 90.039(14) 89.980(14) V = 1125.3(3) unit cell: 10.4014(4) 10.4014(4) 10.4014(4) 90.0 90.0 90.0 V = 1125.32(8) No constraint UB - matrix: -0.066137 0.006272 0.015595 ( 0.000014 0.000012 0.000011 ) 0.016600 0.013144 0.064852 ( 0.000011 0.000010 0.000009 ) 0.002932 0.066534 -0.014311 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004658 -0.000002 0.000003 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004639 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 -0.000002 0.004654 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066137 0.006272 0.015595 ( 0.000014 0.000012 0.000011 ) 0.016600 0.013144 0.064852 ( 0.000011 0.000010 0.000009 ) 0.002932 0.066534 -0.014311 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004647 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004647 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004647 ( 0.000000 0.000000 0.000000 ) UB fit with 1874 obs out of 2773 (total:2773,skipped:0) (67.58%) unit cell: 10.392(2) 10.4142(16) 10.3975(15) 89.976(12) 90.039(14) 89.981(14) V = 1125.3(3) unit cell: 10.4014(4) 10.4014(4) 10.4014(4) 90.0 90.0 90.0 V = 1125.31(8) WD P/CAL INFO: C:\Users\msiegle2\Desktop\xs2212a\xs2212a_cracker.par written Instrument model: dd: 52.96, x0: 1025.62, y0: 1026.13, beam: 0.07, o0: -0.09, t0: -0.22, k0: -0.11 Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\xs2212a_peakhunt" 2707 peak differences on 738 frames put into peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\xs2212a_peakhunt" WD P/CAL INFO: C:\Users\msiegle2\Desktop\xs2212a\xs2212a_cracker.par written Instrument model: dd: 52.96, x0: 1025.62, y0: 1026.13, beam: 0.07, o0: -0.09, t0: -0.22, k0: -0.11 CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)! PRO INFO: Start data reduction with options MEMORY INFO: Memory PF:5385.0, Ph:5390.0, V:4730.0; MEMORY INFO: Process info - Handles: 728, Memory: PF:219.2,peak PF: 238.8, WS: 165.3, peak WS: 184.4 MEMORY INFO: RED G:1.3,H:25.1 (#1014),V:63.1 (#24) MEMORY INFO: Tracker: RED 60.7 (#4) MEMORY INFO: Image pool: RED 6.0/100.0 (#6, page size: 4096) DELETE INFO: Deleting rpi files... (C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpea*.rpi) DELETE INFO: Deleting tab files... (C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpea*.tabbin) DELETE INFO: Deleting rrpprof files... (C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a*.rrpprof) DELETE INFO: Deleting rrpprofinfo files... (C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a*.rrpprofinfo) DELETE INFO: Deleting dat files... (C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a*.dat) DELETE INFO: Deleting ppc2 files... 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(C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpea*.tab) DC HKLREDUCTIONLIST INFO: List cleared DC PROFFIT - Profile-fitting data reduction algorithm (40.53 64-bit (release 29-04-2019),compiled Apr 29 2019,15:20:45) DC PROFFIT - Started at Wed Aug 21 15:36:54 2019 Experiment file name: C:\Users\msiegle2\Desktop\xs2212a\xs2212a Output file name: C:\Users\msiegle2\Desktop\xs2212a\xs2212a_max Data reduction with user settings (from the wizard) UB - matrix: -0.066137 0.006272 0.015595 ( 0.000014 0.000012 0.000011 ) 0.016600 0.013144 0.064852 ( 0.000011 0.000010 0.000009 ) 0.002932 0.066534 -0.014311 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004658 -0.000002 0.000003 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004639 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 -0.000002 0.004654 ( 0.000001 0.000001 0.000001 ) unit cell: 10.392(2) 10.4142(16) 10.3975(15) 89.976(12) 90.039(14) 89.981(14) V = 1125.3(3) unit cell: 10.4014(4) 10.4014(4) 10.4014(4) 90.0 90.0 90.0 V = 1125.31(8) Lattice type F selected Background parameters (old style): 10 10 SHORT follow:0 DELETE INFO: Deleting dat file... 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(C:\Users\msiegle2\Desktop\xs2212a\xs2212a_max.errmod) Per-frame model refinement: ON Instrument model dd at start: 52.96 mm Single frame average background scaling: OFF Dual wavelength al1-al2: ON 2-cycle 3D peak analysis: ON Smart background: ON (window = 5, saving frames = 0, visualize frames = 1) Background computed as FLOAT type: OFF 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 Overflow threshold: 230000 Overflow marker: -9999999 Use JETSHADOW for masking shadowed areas: OFF 0 Extinction conditions: PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2019) PROFFITPEAK - Started at Wed Aug 21 15:36:54 2019 Experiment file name: C:\Users\msiegle2\Desktop\xs2212a\xs2212a Maximum reflection width (in deg): 2.00 I/sigma threshold: 7.00 UB - matrix: -0.066137 0.006272 0.015595 ( 0.000014 0.000012 0.000011 ) 0.016600 0.013144 0.064852 ( 0.000011 0.000010 0.000009 ) 0.002932 0.066534 -0.014311 ( 0.000012 0.000011 0.000010 ) M - matrix: 0.004658 -0.000002 0.000003 ( 0.000002 0.000001 0.000001 ) -0.000002 0.004639 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 -0.000002 0.004654 ( 0.000001 0.000001 0.000001 ) unit cell: 10.392(2) 10.4142(16) 10.3975(15) 89.976(12) 90.039(14) 89.981(14) V = 1125.3(3) unit cell: 10.4014(4) 10.4014(4) 10.4014(4) 90.0 90.0 90.0 V = 1125.31(8) Lattice type F used *** 3D peak analysis started - run 1 *** Run 1 Omega scan: (-97.000 - 6.000,103 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=-68.000,ph=119.338 (rot geo dd=52.963) HKL list info: 1213 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= -68.11 ph= 119.34 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_11.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_11.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_21.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_21.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_31.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_31.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_41.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_41.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_61.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_61.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_71.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_71.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_81.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_81.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_91.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_91.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=94, end=103, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_94.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_94.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_94.rpb 4 of 95 peaks identified as outliers and rejected 91 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_1" 91 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_1.tabbin file 91 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.90- 2.63 | 9 | 0.802 ( 0.083) | 0.776 ( 0.127) | 0.753 ( 0.244) | 2.40- 1.76 | 9 | 0.852 ( 0.093) | 0.874 ( 0.168) | 0.821 ( 0.340) | 1.75- 1.55 | 9 | 0.953 ( 0.219) | 1.000 ( 0.163) | 0.749 ( 0.440) | 1.51- 1.36 | 9 | 0.957 ( 0.048) | 1.055 ( 0.115) | 0.780 ( 0.199) | 1.36- 1.19 | 9 | 0.973 ( 0.044) | 1.073 ( 0.072) | 0.912 ( 0.215) | 1.17- 1.06 | 9 | 0.988 ( 0.089) | 1.035 ( 0.130) | 1.117 ( 0.346) | 1.06- 0.89 | 9 | 1.132 ( 0.433) | 1.137 ( 0.170) | 1.897 ( 2.360) | 0.89- 0.87 | 9 | 0.981 ( 0.081) | 1.184 ( 0.360) | 1.006 ( 0.457) | 0.87- 0.78 | 9 | 1.208 ( 0.526) | 1.070 ( 0.111) | 0.938 ( 0.416) | 0.74- 0.67 | 10 | 1.153 ( 0.341) | 1.375 ( 0.470) | 1.365 ( 0.921) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.90- 0.67 | 91 | 1.002 ( 0.286) | 1.061 ( 0.277) | 1.038 ( 0.924) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_1" UB fit with 33 obs out of 91 (total:91,skipped:0) (36.26%) UB - matrix: -0.066655 0.007965 0.013382 ( 0.000146 0.000123 0.000184 ) 0.015271 0.013069 0.065263 ( 0.000210 0.000177 0.000264 ) 0.004493 0.066169 -0.014511 ( 0.000225 0.000190 0.000283 ) M - matrix: 0.004696 -0.000034 0.000039 ( 0.000021 0.000017 0.000019 ) -0.000034 0.004613 -0.000001 ( 0.000017 0.000026 0.000023 ) 0.000039 -0.000001 0.004649 ( 0.000019 0.000023 0.000036 ) unit cell: 10.35(2) 10.44(3) 10.40(4) 90.0(3) 90.5(2) 89.6(2) V = 1125(6) OTKP changes: 81 1 1 1 OTKP changes: 81 1 1 1 OTKP changes: 81 1 1 1 No constraint UB - matrix: -0.066331 0.007950 0.013098 ( 0.000112 0.000066 0.000086 ) 0.014963 0.013045 0.065555 ( 0.000100 0.000059 0.000077 ) 0.005538 0.066247 -0.014617 ( 0.000083 0.000049 0.000064 ) M - matrix: 0.004654 0.000035 0.000031 ( 0.000015 0.000007 0.000009 ) 0.000035 0.004622 -0.000009 ( 0.000007 0.000007 0.000006 ) 0.000031 -0.000009 0.004683 ( 0.000009 0.000006 0.000011 ) Constraint UB - matrix: -0.066331 0.007950 0.013098 ( 0.000112 0.000066 0.000086 ) 0.014963 0.013045 0.065555 ( 0.000100 0.000059 0.000077 ) 0.005538 0.066247 -0.014617 ( 0.000083 0.000049 0.000064 ) M - matrix: 0.004657 0.000000 0.000000 ( 0.000003 0.000000 0.000000 ) 0.000000 0.004657 0.000000 ( 0.000000 0.000003 0.000000 ) 0.000000 0.000000 0.004657 ( 0.000000 0.000000 0.000003 ) UB fit with 86 obs out of 91 (total:91,skipped:0) (94.51%) unit cell: 10.397(17) 10.433(8) 10.366(12) 89.89(8) 90.38(11) 90.43(9) V = 1124(2) unit cell: 10.399(3) 10.399(3) 10.399(3) 90.0 90.0 90.0 V = 1124.4(6) *** 3D peak analysis started - run 1 (2nd cycle) *** Run 1 Omega scan: (-97.000 - 6.000,103 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=-68.000,ph=119.338 (rot geo dd=52.963) HKL list info: 1215 refl (0 shortened) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 86 obs out of 91 (total:91,skipped:0) (94.51%) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= -68.11 ph= 119.34 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=94, end=103, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_94.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_94.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_94.rpb 0 of 197 peaks identified as outliers and rejected 197 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_1" 197 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_1.tabbin file 197 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 6.01- 2.60 | 20 | 0.811 ( 0.087) | 0.793 ( 0.134) | 0.812 ( 0.281) | 2.59- 1.64 | 20 | 0.824 ( 0.079) | 0.836 ( 0.158) | 0.701 ( 0.255) | 1.64- 1.45 | 20 | 0.879 ( 0.116) | 0.910 ( 0.182) | 0.895 ( 0.519) | 1.45- 1.22 | 20 | 0.929 ( 0.052) | 1.009 ( 0.103) | 0.893 ( 0.360) | 1.22- 1.14 | 20 | 0.989 ( 0.111) | 1.100 ( 0.229) | 0.892 ( 0.396) | 1.14- 1.00 | 20 | 0.936 ( 0.078) | 0.988 ( 0.170) | 1.047 ( 0.461) | 1.00- 0.88 | 20 | 0.979 ( 0.061) | 1.073 ( 0.142) | 1.077 ( 0.480) | 0.87- 0.78 | 20 | 1.001 ( 0.130) | 1.130 ( 0.507) | 1.002 ( 0.336) | 0.78- 0.69 | 20 | 0.996 ( 0.068) | 1.046 ( 0.202) | 1.123 ( 0.464) | 0.69- 0.67 | 17 | 0.940 ( 0.033) | 0.930 ( 0.086) | 1.445 ( 0.491) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 6.01- 0.67 | 197 | 0.928 ( 0.109) | 0.982 ( 0.248) | 0.982 ( 0.453) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 2 *** Run 2 Omega scan: (-49.000 - 55.000,104 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=-68.000,ph=-24.523 (rot geo dd=52.963) HKL list info: 1224 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= -68.11 ph= -24.52 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_11.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_11.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_21.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_21.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_31.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_31.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_41.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_41.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_61.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_61.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_71.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_71.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_81.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_81.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_91.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_91.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=95, end=104, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_95.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_95.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_95.rpb 4 of 257 peaks identified as outliers and rejected 253 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_2" 253 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_2.tabbin file 253 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_2.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.93- 2.37 | 25 | 0.852 ( 0.093) | 0.858 ( 0.131) | 0.956 ( 0.457) | 2.36- 1.76 | 25 | 0.874 ( 0.105) | 0.875 ( 0.157) | 0.962 ( 0.551) | 1.75- 1.58 | 25 | 0.928 ( 0.144) | 0.898 ( 0.131) | 1.023 ( 0.465) | 1.58- 1.45 | 25 | 0.958 ( 0.132) | 0.961 ( 0.134) | 0.835 ( 0.423) | 1.44- 1.22 | 25 | 0.924 ( 0.064) | 0.913 ( 0.106) | 0.960 ( 0.412) | 1.20- 1.10 | 25 | 1.069 ( 0.350) | 0.976 ( 0.126) | 0.924 ( 0.434) | 1.09- 1.00 | 25 | 0.929 ( 0.076) | 0.970 ( 0.100) | 0.947 ( 0.406) | 1.00- 0.88 | 25 | 1.013 ( 0.337) | 0.960 ( 0.130) | 1.065 ( 0.505) | 0.87- 0.75 | 25 | 0.956 ( 0.048) | 0.946 ( 0.116) | 1.137 ( 0.454) | 0.75- 0.67 | 28 | 1.274 ( 0.573) | 1.120 ( 0.415) | 1.237 ( 0.546) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.93- 0.67 | 253 | 0.981 ( 0.284) | 0.950 ( 0.196) | 1.007 ( 0.482) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_2" UB fit with 124 obs out of 253 (total:253,skipped:0) (49.01%) UB - matrix: -0.066422 0.007022 0.014641 ( 0.000046 0.000038 0.000055 ) 0.015923 0.012844 0.064886 ( 0.000045 0.000036 0.000053 ) 0.003964 0.066911 -0.014071 ( 0.000061 0.000050 0.000073 ) M - matrix: 0.004681 0.000003 0.000005 ( 0.000006 0.000005 0.000005 ) 0.000003 0.004691 -0.000005 ( 0.000005 0.000007 0.000006 ) 0.000005 -0.000005 0.004623 ( 0.000005 0.000006 0.000007 ) unit cell: 10.367(7) 10.356(8) 10.432(8) 89.94(7) 90.06(6) 90.04(6) V = 1120(1) OTKP changes: 249 1 1 1 OTKP changes: 249 1 1 1 OTKP changes: 249 1 1 1 OTKP changes: 249 1 1 1 OTKP changes: 249 1 1 1 OTKP changes: 249 1 1 1 *** 3D peak analysis started - run 2 (2nd cycle) *** Run 2 Omega scan: (-49.000 - 55.000,104 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=-68.000,ph=-24.523 (rot geo dd=52.963) HKL list info: 1220 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066353 0.007137 0.014334 ( 0.000026 0.000033 0.000034 ) 0.015817 0.012716 0.064981 ( 0.000020 0.000025 0.000026 ) 0.004142 0.066937 -0.014097 ( 0.000025 0.000032 0.000033 ) M - matrix: 0.004670 0.000005 0.000018 ( 0.000004 0.000003 0.000003 ) 0.000005 0.004693 -0.000015 ( 0.000003 0.000004 0.000003 ) 0.000018 -0.000015 0.004627 ( 0.000003 0.000003 0.000004 ) Constraint UB - matrix: -0.066353 0.007137 0.014334 ( 0.000026 0.000033 0.000034 ) 0.015817 0.012716 0.064981 ( 0.000020 0.000025 0.000026 ) 0.004142 0.066937 -0.014097 ( 0.000025 0.000032 0.000033 ) M - matrix: 0.004665 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004665 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004665 ( 0.000000 0.000000 0.000001 ) UB fit with 252 obs out of 253 (total:253,skipped:0) (99.60%) unit cell: 10.379(4) 10.354(5) 10.428(4) 89.81(3) 90.23(3) 90.06(3) V = 1120.6(8) unit cell: 10.3870(12) 10.3870(12) 10.3870(12) 90.0 90.0 90.0 V = 1120.6(2) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 253 obs out of 253 (total:253,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= -68.11 ph= -24.52 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=95, end=104, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_95.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_95.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_95.rpb 0 of 257 peaks identified as outliers and rejected 257 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_2" 257 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_2.tabbin file 257 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_2.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.95- 2.37 | 26 | 0.854 ( 0.091) | 0.861 ( 0.130) | 0.964 ( 0.458) | 2.37- 1.75 | 26 | 0.874 ( 0.104) | 0.875 ( 0.154) | 0.956 ( 0.554) | 1.75- 1.58 | 26 | 0.910 ( 0.083) | 0.909 ( 0.142) | 0.996 ( 0.386) | 1.57- 1.35 | 26 | 0.940 ( 0.085) | 0.953 ( 0.118) | 0.875 ( 0.465) | 1.35- 1.19 | 26 | 0.922 ( 0.057) | 0.925 ( 0.100) | 0.891 ( 0.528) | 1.19- 1.09 | 26 | 0.933 ( 0.059) | 0.958 ( 0.115) | 0.936 ( 0.451) | 1.09- 0.92 | 26 | 0.950 ( 0.074) | 0.968 ( 0.095) | 1.099 ( 0.519) | 0.91- 0.86 | 26 | 0.934 ( 0.068) | 0.927 ( 0.101) | 1.056 ( 0.438) | 0.82- 0.73 | 26 | 0.952 ( 0.054) | 0.919 ( 0.109) | 1.311 ( 0.445) | 0.73- 0.67 | 23 | 0.929 ( 0.034) | 0.894 ( 0.086) | 1.348 ( 0.478) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.95- 0.67 | 257 | 0.920 ( 0.080) | 0.919 ( 0.122) | 1.040 ( 0.499) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 3 *** Run 3 Omega scan: (-48.000 - 54.000,102 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=-66.000,ph=-128.461 (rot geo dd=52.963) HKL list info: 1197 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= -66.11 ph= -128.46 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_11.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_11.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_21.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_21.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_31.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_31.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_41.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_41.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_61.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_61.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_71.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_71.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_81.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_81.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_91.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_91.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=93, end=102, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_93.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_93.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_93.rpb 0 of 242 peaks identified as outliers and rejected 242 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_3" 242 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_3.tabbin file 242 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_3.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.88- 2.37 | 24 | 0.868 ( 0.097) | 0.905 ( 0.196) | 1.294 ( 0.715) | 2.37- 1.75 | 24 | 0.881 ( 0.101) | 0.894 ( 0.153) | 1.008 ( 0.573) | 1.75- 1.58 | 24 | 0.917 ( 0.086) | 0.955 ( 0.118) | 0.802 ( 0.343) | 1.58- 1.36 | 24 | 0.941 ( 0.076) | 0.957 ( 0.133) | 0.932 ( 0.476) | 1.36- 1.19 | 24 | 0.946 ( 0.070) | 0.959 ( 0.127) | 0.892 ( 0.372) | 1.19- 1.09 | 24 | 0.969 ( 0.060) | 0.974 ( 0.119) | 1.010 ( 0.469) | 1.08- 0.92 | 24 | 0.991 ( 0.060) | 1.010 ( 0.107) | 1.097 ( 0.460) | 0.91- 0.86 | 24 | 0.976 ( 0.063) | 0.997 ( 0.130) | 0.866 ( 0.332) | 0.86- 0.73 | 24 | 0.999 ( 0.051) | 1.013 ( 0.126) | 1.134 ( 0.481) | 0.73- 0.67 | 26 | 0.978 ( 0.035) | 0.938 ( 0.099) | 1.374 ( 0.547) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.88- 0.67 | 242 | 0.947 ( 0.084) | 0.960 ( 0.139) | 1.044 ( 0.521) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_3" UB fit with 242 obs out of 242 (total:242,skipped:0) (100.00%) UB - matrix: -0.066161 0.006458 0.015476 ( 0.000023 0.000021 0.000015 ) 0.016310 0.013036 0.064904 ( 0.000014 0.000013 0.000010 ) 0.003329 0.066726 -0.014431 ( 0.000027 0.000025 0.000018 ) M - matrix: 0.004654 0.000007 -0.000013 ( 0.000003 0.000002 0.000001 ) 0.000007 0.004664 -0.000017 ( 0.000002 0.000003 0.000002 ) -0.000013 -0.000017 0.004660 ( 0.000001 0.000002 0.000001 ) unit cell: 10.397(3) 10.386(4) 10.3903(17) 89.79(2) 89.836(19) 90.09(3) V = 1122.0(6) OTKP changes: 242 1 1 1 OTKP changes: 242 1 1 1 OTKP changes: 242 1 1 1 No constraint UB - matrix: -0.066011 0.006518 0.015363 ( 0.000020 0.000018 0.000013 ) 0.016277 0.013037 0.064937 ( 0.000015 0.000014 0.000010 ) 0.003388 0.066651 -0.014221 ( 0.000015 0.000014 0.000010 ) M - matrix: 0.004634 0.000008 -0.000005 ( 0.000003 0.000002 0.000001 ) 0.000008 0.004655 -0.000001 ( 0.000002 0.000002 0.000001 ) -0.000005 -0.000001 0.004655 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066011 0.006518 0.015363 ( 0.000020 0.000018 0.000013 ) 0.016277 0.013037 0.064937 ( 0.000015 0.000014 0.000010 ) 0.003388 0.066651 -0.014221 ( 0.000015 0.000014 0.000010 ) M - matrix: 0.004651 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004651 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004651 ( 0.000000 0.000000 0.000000 ) UB fit with 242 obs out of 242 (total:242,skipped:0) (100.00%) unit cell: 10.420(3) 10.396(2) 10.3959(17) 89.986(15) 89.934(17) 90.10(2) V = 1126.2(4) unit cell: 10.4040(6) 10.4040(6) 10.4040(6) 90.0 90.0 90.0 V = 1126.17(10) *** 3D peak analysis started - run 3 (2nd cycle) *** Run 3 Omega scan: (-48.000 - 54.000,102 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=-66.000,ph=-128.461 (rot geo dd=52.963) HKL list info: 1198 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066011 0.006518 0.015363 ( 0.000020 0.000018 0.000013 ) 0.016277 0.013037 0.064937 ( 0.000015 0.000014 0.000010 ) 0.003388 0.066651 -0.014221 ( 0.000015 0.000014 0.000010 ) M - matrix: 0.004634 0.000008 -0.000005 ( 0.000003 0.000002 0.000001 ) 0.000008 0.004655 -0.000001 ( 0.000002 0.000002 0.000001 ) -0.000005 -0.000001 0.004655 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066011 0.006518 0.015363 ( 0.000020 0.000018 0.000013 ) 0.016277 0.013037 0.064937 ( 0.000015 0.000014 0.000010 ) 0.003388 0.066651 -0.014221 ( 0.000015 0.000014 0.000010 ) M - matrix: 0.004651 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004651 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004651 ( 0.000000 0.000000 0.000000 ) UB fit with 242 obs out of 242 (total:242,skipped:0) (100.00%) unit cell: 10.420(3) 10.396(2) 10.3959(17) 89.986(15) 89.934(17) 90.10(2) V = 1126.2(4) unit cell: 10.4040(6) 10.4040(6) 10.4040(6) 90.0 90.0 90.0 V = 1126.17(10) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 242 obs out of 242 (total:242,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= -66.11 ph= -128.46 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=93, end=102, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_93.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_93.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_93.rpb 0 of 242 peaks identified as outliers and rejected 242 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_3" 242 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_3.tabbin file 242 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_3.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.95- 2.37 | 24 | 0.869 ( 0.095) | 0.901 ( 0.156) | 1.185 ( 0.638) | 2.37- 1.75 | 24 | 0.890 ( 0.108) | 0.901 ( 0.161) | 1.049 ( 0.578) | 1.75- 1.58 | 24 | 0.911 ( 0.093) | 0.948 ( 0.136) | 0.798 ( 0.303) | 1.58- 1.35 | 24 | 0.930 ( 0.084) | 0.944 ( 0.144) | 0.864 ( 0.386) | 1.35- 1.20 | 24 | 0.938 ( 0.074) | 0.954 ( 0.138) | 0.853 ( 0.380) | 1.19- 1.09 | 24 | 0.968 ( 0.063) | 0.979 ( 0.128) | 0.965 ( 0.498) | 1.09- 0.91 | 24 | 0.992 ( 0.058) | 1.024 ( 0.094) | 0.973 ( 0.413) | 0.89- 0.86 | 24 | 0.980 ( 0.083) | 0.977 ( 0.124) | 0.915 ( 0.344) | 0.86- 0.73 | 24 | 0.997 ( 0.052) | 1.008 ( 0.131) | 1.125 ( 0.484) | 0.73- 0.68 | 26 | 0.977 ( 0.038) | 0.935 ( 0.107) | 1.265 ( 0.473) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.95- 0.68 | 242 | 0.945 ( 0.088) | 0.957 ( 0.139) | 1.001 ( 0.484) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 4 *** Run 4 Omega scan: (-6.000 - 98.000,104 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=69.000,ph=0.280 (rot geo dd=52.963) HKL list info: 1221 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= 68.89 ph= 0.28 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_11.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_11.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_21.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_21.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_31.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_31.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_41.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_41.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_61.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_61.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_71.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_71.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_81.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_81.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_91.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_91.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=95, end=104, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_95.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_95.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_95.rpb 0 of 232 peaks identified as outliers and rejected 232 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_4" 232 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_4.tabbin file 232 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_4.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 3.70- 2.38 | 23 | 0.872 ( 0.102) | 0.874 ( 0.140) | 0.998 ( 0.524) | 2.37- 1.82 | 23 | 0.890 ( 0.118) | 0.913 ( 0.156) | 0.919 ( 0.255) | 1.77- 1.58 | 23 | 0.887 ( 0.109) | 0.901 ( 0.163) | 0.778 ( 0.254) | 1.58- 1.35 | 23 | 0.956 ( 0.080) | 0.977 ( 0.120) | 0.918 ( 0.436) | 1.35- 1.19 | 23 | 0.913 ( 0.088) | 0.927 ( 0.096) | 0.834 ( 0.472) | 1.19- 1.06 | 23 | 0.954 ( 0.092) | 0.988 ( 0.135) | 0.880 ( 0.377) | 1.06- 0.89 | 23 | 0.978 ( 0.066) | 0.983 ( 0.087) | 1.092 ( 0.410) | 0.89- 0.82 | 23 | 0.990 ( 0.048) | 0.993 ( 0.113) | 1.041 ( 0.369) | 0.82- 0.72 | 23 | 0.973 ( 0.038) | 0.944 ( 0.121) | 1.130 ( 0.479) | 0.72- 0.67 | 25 | 0.944 ( 0.055) | 0.891 ( 0.102) | 1.229 ( 0.393) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 3.70- 0.67 | 232 | 0.936 ( 0.092) | 0.939 ( 0.132) | 0.984 ( 0.428) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_4" UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%) UB - matrix: -0.066291 0.006404 0.015609 ( 0.000019 0.000020 0.000025 ) 0.016685 0.012900 0.064971 ( 0.000015 0.000016 0.000020 ) 0.003033 0.066606 -0.014193 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.004682 -0.000007 0.000006 ( 0.000003 0.000002 0.000002 ) -0.000007 0.004644 -0.000007 ( 0.000002 0.000002 0.000002 ) 0.000006 -0.000007 0.004666 ( 0.000002 0.000002 0.000003 ) unit cell: 10.366(3) 10.409(2) 10.383(3) 89.91(2) 90.08(2) 89.91(2) V = 1120.3(5) OTKP changes: 232 1 1 1 OTKP changes: 232 1 1 1 OTKP changes: 232 1 1 1 No constraint UB - matrix: -0.066165 0.006295 0.015515 ( 0.000012 0.000013 0.000016 ) 0.016530 0.012994 0.064864 ( 0.000011 0.000012 0.000015 ) 0.003012 0.066660 -0.014123 ( 0.000010 0.000011 0.000014 ) M - matrix: 0.004660 -0.000001 0.000003 ( 0.000002 0.000001 0.000001 ) -0.000001 0.004652 -0.000001 ( 0.000001 0.000002 0.000001 ) 0.000003 -0.000001 0.004648 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.066165 0.006295 0.015515 ( 0.000012 0.000013 0.000016 ) 0.016530 0.012994 0.064864 ( 0.000011 0.000012 0.000015 ) 0.003012 0.066660 -0.014123 ( 0.000010 0.000011 0.000014 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000001 ) UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%) unit cell: 10.3905(19) 10.3994(17) 10.404(2) 89.988(15) 90.038(16) 89.988(14) V = 1124.2(4) unit cell: 10.3981(6) 10.3981(6) 10.3981(6) 90.0 90.0 90.0 V = 1124.25(11) *** 3D peak analysis started - run 4 (2nd cycle) *** Run 4 Omega scan: (-6.000 - 98.000,104 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=69.000,ph=0.280 (rot geo dd=52.963) HKL list info: 1223 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066165 0.006295 0.015515 ( 0.000012 0.000013 0.000016 ) 0.016530 0.012994 0.064864 ( 0.000011 0.000012 0.000015 ) 0.003012 0.066660 -0.014123 ( 0.000010 0.000011 0.000014 ) M - matrix: 0.004660 -0.000001 0.000003 ( 0.000002 0.000001 0.000001 ) -0.000001 0.004652 -0.000001 ( 0.000001 0.000002 0.000001 ) 0.000003 -0.000001 0.004648 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.066165 0.006295 0.015515 ( 0.000012 0.000013 0.000016 ) 0.016530 0.012994 0.064864 ( 0.000011 0.000012 0.000015 ) 0.003012 0.066660 -0.014123 ( 0.000010 0.000011 0.000014 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000001 ) UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%) unit cell: 10.3905(19) 10.3994(17) 10.404(2) 89.988(15) 90.038(16) 89.988(14) V = 1124.2(4) unit cell: 10.3981(6) 10.3981(6) 10.3981(6) 90.0 90.0 90.0 V = 1124.25(11) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= 68.89 ph= 0.28 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=95, end=104, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_95.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_95.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_95.rpb 0 of 232 peaks identified as outliers and rejected 232 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_4" 232 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_4.tabbin file 232 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_4.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.96- 2.38 | 23 | 0.870 ( 0.102) | 0.878 ( 0.133) | 0.914 ( 0.460) | 2.38- 1.76 | 23 | 0.902 ( 0.110) | 0.919 ( 0.157) | 0.888 ( 0.256) | 1.76- 1.58 | 23 | 0.890 ( 0.111) | 0.902 ( 0.164) | 0.817 ( 0.251) | 1.58- 1.35 | 23 | 0.955 ( 0.081) | 0.979 ( 0.125) | 0.879 ( 0.458) | 1.35- 1.19 | 23 | 0.913 ( 0.088) | 0.923 ( 0.099) | 0.807 ( 0.430) | 1.19- 1.06 | 23 | 0.957 ( 0.092) | 0.982 ( 0.131) | 0.875 ( 0.382) | 1.06- 0.89 | 23 | 0.977 ( 0.067) | 0.982 ( 0.090) | 1.077 ( 0.429) | 0.88- 0.82 | 23 | 0.994 ( 0.042) | 0.999 ( 0.112) | 1.049 ( 0.399) | 0.82- 0.72 | 23 | 0.973 ( 0.038) | 0.942 ( 0.117) | 1.131 ( 0.479) | 0.72- 0.67 | 25 | 0.944 ( 0.055) | 0.890 ( 0.094) | 1.229 ( 0.393) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.96- 0.67 | 232 | 0.938 ( 0.091) | 0.939 ( 0.131) | 0.969 ( 0.424) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 5 *** Run 5 Omega scan: (-6.000 - 98.000,104 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=70.000,ph=92.086 (rot geo dd=52.963) HKL list info: 1224 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= 69.89 ph= 92.09 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_11.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_11.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_21.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_21.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_31.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_31.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_41.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_41.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_51.rpb BACKGROUND INFO: Background accumulation type changed to LONG due to overflow BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_61.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_61.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_71.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_71.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_81.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_81.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_91.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_91.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=95, end=104, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_95.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_95.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_95.rpb 1 of 284 peaks identified as outliers and rejected 283 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_5" 283 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_5.tabbin file 283 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_5.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.93- 2.12 | 28 | 0.902 ( 0.102) | 0.912 ( 0.133) | 0.860 ( 0.313) | 2.11- 1.74 | 28 | 0.919 ( 0.124) | 0.926 ( 0.156) | 0.842 ( 0.360) | 1.74- 1.56 | 28 | 0.972 ( 0.099) | 0.988 ( 0.131) | 0.900 ( 0.385) | 1.56- 1.35 | 28 | 0.953 ( 0.098) | 0.958 ( 0.155) | 0.896 ( 0.456) | 1.35- 1.19 | 28 | 0.929 ( 0.100) | 0.947 ( 0.140) | 0.741 ( 0.306) | 1.19- 1.09 | 28 | 0.983 ( 0.083) | 1.035 ( 0.144) | 0.789 ( 0.271) | 1.09- 1.00 | 28 | 1.012 ( 0.068) | 1.069 ( 0.106) | 0.962 ( 0.393) | 0.99- 0.88 | 28 | 0.982 ( 0.068) | 1.017 ( 0.124) | 0.983 ( 0.363) | 0.87- 0.75 | 28 | 1.035 ( 0.058) | 1.031 ( 0.147) | 1.116 ( 0.444) | 0.73- 0.65 | 31 | 1.006 ( 0.051) | 1.020 ( 0.146) | 1.115 ( 0.421) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.93- 0.65 | 283 | 0.970 ( 0.097) | 0.991 ( 0.147) | 0.922 ( 0.395) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_5" UB fit with 283 obs out of 283 (total:283,skipped:0) (100.00%) UB - matrix: -0.066216 0.006482 0.015655 ( 0.000018 0.000014 0.000014 ) 0.016643 0.013198 0.065020 ( 0.000021 0.000017 0.000016 ) 0.002890 0.066640 -0.014337 ( 0.000016 0.000013 0.000012 ) M - matrix: 0.004670 -0.000017 0.000004 ( 0.000002 0.000001 0.000002 ) -0.000017 0.004657 0.000004 ( 0.000001 0.000002 0.000001 ) 0.000004 0.000004 0.004678 ( 0.000002 0.000001 0.000002 ) unit cell: 10.380(3) 10.394(2) 10.370(2) 90.051(17) 90.05(2) 89.792(18) V = 1118.8(4) OTKP changes: 283 1 1 1 OTKP changes: 283 1 1 1 OTKP changes: 283 1 1 1 No constraint UB - matrix: -0.066142 0.006360 0.015539 ( 0.000014 0.000011 0.000011 ) 0.016550 0.013105 0.064910 ( 0.000015 0.000012 0.000011 ) 0.002958 0.066656 -0.014327 ( 0.000014 0.000011 0.000011 ) M - matrix: 0.004657 -0.000007 0.000004 ( 0.000002 0.000001 0.000001 ) -0.000007 0.004655 -0.000006 ( 0.000001 0.000002 0.000001 ) 0.000004 -0.000006 0.004660 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.066142 0.006360 0.015539 ( 0.000014 0.000011 0.000011 ) 0.016550 0.013105 0.064910 ( 0.000015 0.000012 0.000011 ) 0.002958 0.066656 -0.014327 ( 0.000014 0.000011 0.000011 ) M - matrix: 0.004653 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004653 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004653 ( 0.000000 0.000000 0.000001 ) UB fit with 283 obs out of 283 (total:283,skipped:0) (100.00%) unit cell: 10.393(2) 10.3958(17) 10.3905(18) 89.932(14) 90.050(15) 89.919(15) V = 1122.7(3) unit cell: 10.3933(6) 10.3933(6) 10.3933(6) 90.0 90.0 90.0 V = 1122.68(10) *** 3D peak analysis started - run 5 (2nd cycle) *** Run 5 Omega scan: (-6.000 - 98.000,104 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=70.000,ph=92.086 (rot geo dd=52.963) HKL list info: 1224 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066142 0.006360 0.015539 ( 0.000014 0.000011 0.000011 ) 0.016550 0.013105 0.064910 ( 0.000015 0.000012 0.000011 ) 0.002958 0.066656 -0.014327 ( 0.000014 0.000011 0.000011 ) M - matrix: 0.004657 -0.000007 0.000004 ( 0.000002 0.000001 0.000001 ) -0.000007 0.004655 -0.000006 ( 0.000001 0.000002 0.000001 ) 0.000004 -0.000006 0.004660 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.066142 0.006360 0.015539 ( 0.000014 0.000011 0.000011 ) 0.016550 0.013105 0.064910 ( 0.000015 0.000012 0.000011 ) 0.002958 0.066656 -0.014327 ( 0.000014 0.000011 0.000011 ) M - matrix: 0.004653 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004653 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004653 ( 0.000000 0.000000 0.000001 ) UB fit with 283 obs out of 283 (total:283,skipped:0) (100.00%) unit cell: 10.393(2) 10.3958(17) 10.3905(18) 89.932(14) 90.050(15) 89.919(15) V = 1122.7(3) unit cell: 10.3933(6) 10.3933(6) 10.3933(6) 90.0 90.0 90.0 V = 1122.68(10) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 283 obs out of 283 (total:283,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= 69.89 ph= 92.09 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=95, end=104, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_95.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_95.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_95.rpb 0 of 275 peaks identified as outliers and rejected 275 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_5" 275 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_5.tabbin file 275 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_5.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.97- 2.12 | 28 | 0.902 ( 0.100) | 0.914 ( 0.128) | 0.860 ( 0.300) | 2.12- 1.75 | 28 | 0.929 ( 0.115) | 0.989 ( 0.275) | 0.952 ( 0.518) | 1.75- 1.56 | 28 | 0.955 ( 0.123) | 0.976 ( 0.155) | 0.981 ( 0.474) | 1.56- 1.35 | 28 | 0.974 ( 0.088) | 0.980 ( 0.151) | 0.844 ( 0.330) | 1.35- 1.19 | 28 | 0.920 ( 0.106) | 0.931 ( 0.151) | 0.695 ( 0.313) | 1.19- 1.09 | 28 | 0.976 ( 0.074) | 1.016 ( 0.152) | 0.809 ( 0.295) | 1.09- 0.97 | 28 | 1.006 ( 0.078) | 1.070 ( 0.113) | 0.953 ( 0.401) | 0.97- 0.86 | 28 | 1.003 ( 0.064) | 1.015 ( 0.130) | 1.104 ( 0.435) | 0.86- 0.73 | 28 | 1.040 ( 0.051) | 1.017 ( 0.127) | 1.123 ( 0.440) | 0.73- 0.67 | 23 | 0.997 ( 0.041) | 1.021 ( 0.148) | 1.119 ( 0.409) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.97- 0.67 | 275 | 0.970 ( 0.098) | 0.992 ( 0.165) | 0.941 ( 0.421) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 6 *** Run 6 Omega scan: (-99.000 - 0.000,99 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=-38.000,ph=-180.000 (rot geo dd=52.963) HKL list info: 1171 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= -38.11 ph= -180.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_11.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_11.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_21.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_21.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_31.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_31.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_41.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_41.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_61.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_61.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_71.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_71.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_81.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_81.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=90, end=99, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_90.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_90.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_90.rpb 0 of 194 peaks identified as outliers and rejected 194 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_6" 194 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_6.tabbin file 194 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_6.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 6.02- 2.96 | 19 | 0.843 ( 0.116) | 0.839 ( 0.172) | 0.966 ( 0.517) | 2.63- 1.83 | 19 | 0.816 ( 0.113) | 0.820 ( 0.185) | 0.843 ( 0.462) | 1.83- 1.59 | 19 | 0.844 ( 0.107) | 0.844 ( 0.165) | 0.885 ( 0.383) | 1.59- 1.36 | 19 | 0.947 ( 0.087) | 0.978 ( 0.133) | 0.815 ( 0.273) | 1.36- 1.20 | 19 | 0.965 ( 0.084) | 0.952 ( 0.173) | 0.799 ( 0.285) | 1.19- 1.01 | 19 | 0.986 ( 0.087) | 1.019 ( 0.138) | 0.998 ( 0.430) | 1.01- 0.88 | 19 | 1.007 ( 0.078) | 1.006 ( 0.130) | 0.933 ( 0.315) | 0.88- 0.79 | 19 | 1.034 ( 0.071) | 1.064 ( 0.121) | 0.963 ( 0.303) | 0.79- 0.73 | 19 | 1.040 ( 0.052) | 1.025 ( 0.159) | 1.190 ( 0.527) | 0.72- 0.68 | 23 | 0.978 ( 0.043) | 0.904 ( 0.072) | 1.239 ( 0.446) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 6.02- 0.68 | 194 | 0.947 ( 0.116) | 0.944 ( 0.169) | 0.969 ( 0.431) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_6" UB fit with 194 obs out of 194 (total:194,skipped:0) (100.00%) UB - matrix: -0.065990 0.005989 0.015737 ( 0.000022 0.000020 0.000018 ) 0.016595 0.013244 0.064774 ( 0.000021 0.000019 0.000017 ) 0.002551 0.066549 -0.014089 ( 0.000027 0.000024 0.000022 ) M - matrix: 0.004637 -0.000006 0.000001 ( 0.000003 0.000002 0.000002 ) -0.000006 0.004640 0.000015 ( 0.000002 0.000003 0.000002 ) 0.000001 0.000015 0.004642 ( 0.000002 0.000002 0.000002 ) unit cell: 10.417(3) 10.413(4) 10.411(3) 90.18(2) 90.01(2) 89.93(3) V = 1129.2(6) OTKP changes: 194 1 1 1 OTKP changes: 194 1 1 1 OTKP changes: 194 1 1 1 No constraint UB - matrix: -0.066091 0.006067 0.015745 ( 0.000019 0.000017 0.000015 ) 0.016633 0.013169 0.064770 ( 0.000018 0.000016 0.000015 ) 0.002663 0.066650 -0.014306 ( 0.000010 0.000009 0.000008 ) M - matrix: 0.004652 -0.000004 -0.000001 ( 0.000003 0.000001 0.000002 ) -0.000004 0.004652 -0.000005 ( 0.000001 0.000001 0.000001 ) -0.000001 -0.000005 0.004648 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.066091 0.006067 0.015745 ( 0.000019 0.000017 0.000015 ) 0.016633 0.013169 0.064770 ( 0.000018 0.000016 0.000015 ) 0.002663 0.066650 -0.014306 ( 0.000010 0.000009 0.000008 ) M - matrix: 0.004651 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004651 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004651 ( 0.000000 0.000000 0.000001 ) UB fit with 194 obs out of 194 (total:194,skipped:0) (100.00%) unit cell: 10.400(3) 10.3989(15) 10.404(2) 89.938(15) 89.98(2) 89.945(17) V = 1125.2(4) unit cell: 10.4010(6) 10.4010(6) 10.4010(6) 90.0 90.0 90.0 V = 1125.18(12) *** 3D peak analysis started - run 6 (2nd cycle) *** Run 6 Omega scan: (-99.000 - 0.000,99 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=-38.000,ph=-180.000 (rot geo dd=52.963) HKL list info: 1170 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066091 0.006067 0.015745 ( 0.000019 0.000017 0.000015 ) 0.016633 0.013169 0.064770 ( 0.000018 0.000016 0.000015 ) 0.002663 0.066650 -0.014306 ( 0.000010 0.000009 0.000008 ) M - matrix: 0.004652 -0.000004 -0.000001 ( 0.000003 0.000001 0.000002 ) -0.000004 0.004652 -0.000005 ( 0.000001 0.000001 0.000001 ) -0.000001 -0.000005 0.004648 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.066091 0.006067 0.015745 ( 0.000019 0.000017 0.000015 ) 0.016633 0.013169 0.064770 ( 0.000018 0.000016 0.000015 ) 0.002663 0.066650 -0.014306 ( 0.000010 0.000009 0.000008 ) M - matrix: 0.004651 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004651 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004651 ( 0.000000 0.000000 0.000001 ) UB fit with 194 obs out of 194 (total:194,skipped:0) (100.00%) unit cell: 10.400(3) 10.3989(15) 10.404(2) 89.938(15) 89.98(2) 89.945(17) V = 1125.2(4) unit cell: 10.4010(6) 10.4010(6) 10.4010(6) 90.0 90.0 90.0 V = 1125.18(12) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 194 obs out of 194 (total:194,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= -38.11 ph= -180.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=90, end=99, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_90.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_90.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_90.rpb 0 of 197 peaks identified as outliers and rejected 197 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_6" 197 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_6.tabbin file 197 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_6.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 6.01- 2.98 | 20 | 0.841 ( 0.115) | 0.838 ( 0.168) | 0.940 ( 0.440) | 2.60- 1.83 | 20 | 0.822 ( 0.113) | 0.830 ( 0.183) | 0.855 ( 0.448) | 1.83- 1.58 | 20 | 0.837 ( 0.102) | 0.830 ( 0.162) | 0.809 ( 0.316) | 1.58- 1.35 | 20 | 0.962 ( 0.076) | 0.990 ( 0.126) | 0.853 ( 0.248) | 1.35- 1.16 | 20 | 0.963 ( 0.095) | 0.977 ( 0.172) | 0.795 ( 0.285) | 1.16- 1.00 | 20 | 0.987 ( 0.083) | 1.016 ( 0.128) | 1.019 ( 0.431) | 1.00- 0.88 | 20 | 1.010 ( 0.083) | 1.008 ( 0.128) | 0.977 ( 0.267) | 0.88- 0.78 | 20 | 1.027 ( 0.062) | 1.039 ( 0.115) | 0.949 ( 0.314) | 0.78- 0.69 | 20 | 1.029 ( 0.056) | 1.004 ( 0.172) | 1.296 ( 0.550) | 0.69- 0.65 | 17 | 0.973 ( 0.048) | 0.888 ( 0.054) | 1.206 ( 0.433) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 6.01- 0.65 | 197 | 0.945 ( 0.116) | 0.943 ( 0.167) | 0.966 ( 0.415) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 7 *** Run 7 Omega scan: (-52.000 - -5.000,47 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=57.000,ph=150.000 (rot geo dd=52.963) HKL list info: 645 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= 56.89 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_11.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_11.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_21.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_21.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_31.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_31.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=41, end=50, - Adjusted required frames (end): #=10, start=38, end=47, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_38.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_38.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_38.rpb 0 of 104 peaks identified as outliers and rejected 104 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_7" 104 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_7.tabbin file 104 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_7.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 3.16- 2.12 | 10 | 0.829 ( 0.105) | 0.800 ( 0.163) | 0.920 ( 0.563) | 2.12- 1.63 | 10 | 0.885 ( 0.114) | 0.893 ( 0.178) | 0.906 ( 0.361) | 1.59- 1.36 | 10 | 0.948 ( 0.113) | 0.951 ( 0.187) | 0.935 ( 0.369) | 1.36- 1.23 | 10 | 0.970 ( 0.091) | 0.989 ( 0.157) | 1.157 ( 0.525) | 1.23- 1.14 | 10 | 1.021 ( 0.091) | 0.993 ( 0.193) | 0.931 ( 0.536) | 1.11- 1.01 | 10 | 0.977 ( 0.107) | 1.042 ( 0.204) | 1.075 ( 0.629) | 1.00- 0.89 | 10 | 1.012 ( 0.090) | 1.046 ( 0.132) | 0.817 ( 0.147) | 0.89- 0.88 | 10 | 1.003 ( 0.071) | 1.087 ( 0.165) | 1.122 ( 0.525) | 0.88- 0.78 | 10 | 1.048 ( 0.089) | 1.125 ( 0.163) | 0.933 ( 0.302) | 0.75- 0.68 | 14 | 1.034 ( 0.060) | 1.075 ( 0.164) | 1.095 ( 0.417) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 3.16- 0.68 | 104 | 0.975 ( 0.114) | 1.003 ( 0.195) | 0.993 ( 0.470) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_7" UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%) UB - matrix: -0.066127 0.005981 0.015807 ( 0.000056 0.000028 0.000029 ) 0.016613 0.013200 0.064663 ( 0.000053 0.000027 0.000027 ) 0.002600 0.066629 -0.014376 ( 0.000030 0.000015 0.000016 ) M - matrix: 0.004656 -0.000003 -0.000008 ( 0.000008 0.000003 0.000004 ) -0.000003 0.004649 -0.000010 ( 0.000003 0.000002 0.000002 ) -0.000008 -0.000010 0.004638 ( 0.000004 0.000002 0.000004 ) unit cell: 10.396(8) 10.402(2) 10.415(5) 89.88(3) 89.90(5) 89.96(3) V = 1126(1) OTKP changes: 104 1 1 1 OTKP changes: 104 1 1 1 OTKP changes: 104 1 1 1 No constraint UB - matrix: -0.066173 0.006028 0.015715 ( 0.000053 0.000027 0.000027 ) 0.016731 0.013342 0.064777 ( 0.000025 0.000013 0.000013 ) 0.002536 0.066608 -0.014415 ( 0.000028 0.000014 0.000014 ) M - matrix: 0.004665 -0.000007 0.000007 ( 0.000007 0.000003 0.000003 ) -0.000007 0.004651 -0.000001 ( 0.000003 0.000002 0.000001 ) 0.000007 -0.000001 0.004651 ( 0.000003 0.000001 0.000002 ) Constraint UB - matrix: -0.066173 0.006028 0.015715 ( 0.000053 0.000027 0.000027 ) 0.016731 0.013342 0.064777 ( 0.000025 0.000013 0.000013 ) 0.002536 0.066608 -0.014415 ( 0.000028 0.000014 0.000014 ) M - matrix: 0.004653 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004653 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004653 ( 0.000000 0.000000 0.000001 ) UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%) unit cell: 10.385(7) 10.401(2) 10.401(2) 89.986(18) 90.09(3) 89.92(3) V = 1123.4(9) unit cell: 10.3954(9) 10.3954(9) 10.3954(9) 90.0 90.0 90.0 V = 1123.36(17) *** 3D peak analysis started - run 7 (2nd cycle) *** Run 7 Omega scan: (-52.000 - -5.000,47 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=57.000,ph=150.000 (rot geo dd=52.963) HKL list info: 643 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066173 0.006028 0.015715 ( 0.000053 0.000027 0.000027 ) 0.016731 0.013342 0.064777 ( 0.000025 0.000013 0.000013 ) 0.002536 0.066608 -0.014415 ( 0.000028 0.000014 0.000014 ) M - matrix: 0.004665 -0.000007 0.000007 ( 0.000007 0.000003 0.000003 ) -0.000007 0.004651 -0.000001 ( 0.000003 0.000002 0.000001 ) 0.000007 -0.000001 0.004651 ( 0.000003 0.000001 0.000002 ) Constraint UB - matrix: -0.066173 0.006028 0.015715 ( 0.000053 0.000027 0.000027 ) 0.016731 0.013342 0.064777 ( 0.000025 0.000013 0.000013 ) 0.002536 0.066608 -0.014415 ( 0.000028 0.000014 0.000014 ) M - matrix: 0.004653 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004653 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004653 ( 0.000000 0.000000 0.000001 ) UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%) unit cell: 10.385(7) 10.401(2) 10.401(2) 89.986(18) 90.09(3) 89.92(3) V = 1123.4(9) unit cell: 10.3954(9) 10.3954(9) 10.3954(9) 90.0 90.0 90.0 V = 1123.36(17) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= 56.89 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=41, end=50, - Adjusted required frames (end): #=10, start=38, end=47, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_38.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_38.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_38.rpb 0 of 103 peaks identified as outliers and rejected 103 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_7" 103 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_7.tabbin file 103 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_7.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 3.13- 2.37 | 10 | 0.828 ( 0.106) | 0.797 ( 0.165) | 0.974 ( 0.549) | 2.12- 1.64 | 10 | 0.897 ( 0.100) | 0.913 ( 0.148) | 0.842 ( 0.376) | 1.64- 1.45 | 10 | 0.912 ( 0.141) | 0.907 ( 0.219) | 0.923 ( 0.413) | 1.35- 1.23 | 10 | 0.975 ( 0.088) | 0.997 ( 0.154) | 1.135 ( 0.538) | 1.22- 1.14 | 10 | 1.005 ( 0.089) | 1.009 ( 0.171) | 0.967 ( 0.560) | 1.11- 1.00 | 10 | 0.987 ( 0.109) | 1.032 ( 0.212) | 1.009 ( 0.408) | 1.00- 0.89 | 10 | 1.013 ( 0.092) | 1.083 ( 0.190) | 0.889 ( 0.409) | 0.89- 0.88 | 10 | 1.011 ( 0.078) | 1.073 ( 0.130) | 1.104 ( 0.542) | 0.88- 0.78 | 10 | 1.040 ( 0.087) | 1.134 ( 0.154) | 0.843 ( 0.262) | 0.75- 0.67 | 13 | 1.040 ( 0.059) | 1.110 ( 0.160) | 1.082 ( 0.429) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 3.13- 0.67 | 103 | 0.973 ( 0.117) | 1.008 ( 0.199) | 0.980 ( 0.468) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 8 *** Run 8 Omega scan: (-49.000 - 50.000,99 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=38.000,ph=120.000 (rot geo dd=52.963) HKL list info: 1164 refl (0 shortened) PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= 37.89 ph= 120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_11.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_11.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_21.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_21.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_31.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_31.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_41.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_41.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_61.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_61.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_71.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_71.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_81.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_81.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=90, end=99, BACKGROUND INFO: Creating background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_90.img BACKGROUND INFO: Creating background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_90.img BACKGROUND INFO: Creating background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_90.rpb 0 of 229 peaks identified as outliers and rejected 229 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_8" 229 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_8.tabbin file 229 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_8.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.90- 2.36 | 23 | 0.840 ( 0.095) | 0.820 ( 0.168) | 0.917 ( 0.584) | 2.36- 1.65 | 23 | 0.861 ( 0.113) | 0.879 ( 0.186) | 0.753 ( 0.346) | 1.65- 1.45 | 23 | 0.963 ( 0.111) | 0.988 ( 0.181) | 0.862 ( 0.454) | 1.36- 1.20 | 23 | 0.965 ( 0.087) | 0.988 ( 0.158) | 0.754 ( 0.262) | 1.20- 1.11 | 23 | 1.009 ( 0.100) | 1.020 ( 0.148) | 1.097 ( 0.573) | 1.11- 1.01 | 23 | 1.011 ( 0.095) | 1.061 ( 0.174) | 0.943 ( 0.384) | 1.00- 0.89 | 23 | 1.024 ( 0.079) | 1.047 ( 0.131) | 1.005 ( 0.337) | 0.88- 0.82 | 23 | 1.036 ( 0.098) | 1.053 ( 0.146) | 1.101 ( 0.424) | 0.82- 0.72 | 23 | 1.046 ( 0.049) | 1.041 ( 0.141) | 1.262 ( 0.525) | 0.71- 0.67 | 22 | 1.022 ( 0.063) | 0.962 ( 0.132) | 1.342 ( 0.580) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.90- 0.67 | 229 | 0.978 ( 0.114) | 0.986 ( 0.175) | 1.002 ( 0.496) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_8" UB fit with 229 obs out of 229 (total:229,skipped:0) (100.00%) UB - matrix: -0.066025 0.005744 0.015900 ( 0.000025 0.000020 0.000016 ) 0.016806 0.013281 0.064602 ( 0.000021 0.000016 0.000013 ) 0.002397 0.066672 -0.014285 ( 0.000018 0.000014 0.000011 ) M - matrix: 0.004647 0.000004 0.000002 ( 0.000003 0.000002 0.000002 ) 0.000004 0.004654 -0.000003 ( 0.000002 0.000002 0.000001 ) 0.000002 -0.000003 0.004630 ( 0.000002 0.000001 0.000002 ) unit cell: 10.405(4) 10.397(2) 10.424(2) 89.962(17) 90.02(2) 90.05(2) V = 1127.6(5) OTKP changes: 229 1 1 1 OTKP changes: 229 1 1 1 OTKP changes: 229 1 1 1 No constraint UB - matrix: -0.066072 0.005868 0.015890 ( 0.000021 0.000017 0.000014 ) 0.016843 0.013356 0.064763 ( 0.000016 0.000012 0.000010 ) 0.002336 0.066646 -0.014424 ( 0.000012 0.000010 0.000008 ) M - matrix: 0.004655 -0.000007 0.000007 ( 0.000003 0.000001 0.000001 ) -0.000007 0.004654 -0.000003 ( 0.000001 0.000001 0.000001 ) 0.000007 -0.000003 0.004655 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066072 0.005868 0.015890 ( 0.000021 0.000017 0.000014 ) 0.016843 0.013356 0.064763 ( 0.000016 0.000012 0.000010 ) 0.002336 0.066646 -0.014424 ( 0.000012 0.000010 0.000008 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000001 ) UB fit with 229 obs out of 229 (total:229,skipped:0) (100.00%) unit cell: 10.396(3) 10.3967(15) 10.3964(17) 89.962(13) 90.089(18) 89.912(17) V = 1123.7(4) unit cell: 10.3965(7) 10.3965(7) 10.3965(7) 90.0 90.0 90.0 V = 1123.73(12) *** 3D peak analysis started - run 8 (2nd cycle) *** Run 8 Omega scan: (-49.000 - 50.000,99 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=38.000,ph=120.000 (rot geo dd=52.963) HKL list info: 1163 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066072 0.005868 0.015890 ( 0.000021 0.000017 0.000014 ) 0.016843 0.013356 0.064763 ( 0.000016 0.000012 0.000010 ) 0.002336 0.066646 -0.014424 ( 0.000012 0.000010 0.000008 ) M - matrix: 0.004655 -0.000007 0.000007 ( 0.000003 0.000001 0.000001 ) -0.000007 0.004654 -0.000003 ( 0.000001 0.000001 0.000001 ) 0.000007 -0.000003 0.004655 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066072 0.005868 0.015890 ( 0.000021 0.000017 0.000014 ) 0.016843 0.013356 0.064763 ( 0.000016 0.000012 0.000010 ) 0.002336 0.066646 -0.014424 ( 0.000012 0.000010 0.000008 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000001 ) UB fit with 229 obs out of 229 (total:229,skipped:0) (100.00%) unit cell: 10.396(3) 10.3967(15) 10.3964(17) 89.962(13) 90.089(18) 89.912(17) V = 1123.7(4) unit cell: 10.3965(7) 10.3965(7) 10.3965(7) 90.0 90.0 90.0 V = 1123.73(12) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 229 obs out of 229 (total:229,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= 37.89 ph= 120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=90, end=99, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_90.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_90.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_90.rpb 0 of 228 peaks identified as outliers and rejected 228 peaks stored in the peak table Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_8" 228 peaks saved into the C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_8.tabbin file 228 profiles saved into the file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_8.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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.98- 2.38 | 23 | 0.842 ( 0.094) | 0.822 ( 0.160) | 0.890 ( 0.498) | 2.37- 1.64 | 23 | 0.852 ( 0.111) | 0.855 ( 0.188) | 0.672 ( 0.170) | 1.64- 1.35 | 23 | 0.973 ( 0.103) | 1.007 ( 0.169) | 0.910 ( 0.515) | 1.35- 1.20 | 23 | 0.970 ( 0.093) | 1.007 ( 0.156) | 0.741 ( 0.277) | 1.20- 1.11 | 23 | 0.995 ( 0.112) | 1.002 ( 0.172) | 1.019 ( 0.476) | 1.11- 1.00 | 23 | 1.010 ( 0.085) | 1.049 ( 0.165) | 0.975 ( 0.402) | 1.00- 0.89 | 23 | 1.026 ( 0.074) | 1.062 ( 0.124) | 1.027 ( 0.394) | 0.88- 0.82 | 23 | 1.034 ( 0.092) | 1.062 ( 0.140) | 1.104 ( 0.418) | 0.82- 0.72 | 23 | 1.049 ( 0.049) | 1.042 ( 0.133) | 1.285 ( 0.504) | 0.71- 0.67 | 21 | 1.026 ( 0.063) | 0.965 ( 0.135) | 1.399 ( 0.576) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 5.98- 0.67 | 228 | 0.977 ( 0.114) | 0.988 ( 0.175) | 0.999 ( 0.484) | Optimal grid size for profile fitting: 7 x 7 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) | ---------- | ------------ | ------------------- | ------------------- | ------------------- | 0-10.8 | 173 | 1.004 ( 0.048) | 1.054 ( 0.079) | 1.103 ( 0.471) | 10.8-15.5 | 173 | 1.003 ( 0.056) | 1.057 ( 0.081) | 1.071 ( 0.465) | 15.5-20.0 | 173 | 0.989 ( 0.062) | 1.044 ( 0.093) | 1.053 ( 0.469) | 20.0-23.9 | 173 | 0.984 ( 0.074) | 1.029 ( 0.123) | 0.925 ( 0.388) | 23.9-27.9 | 173 | 0.978 ( 0.085) | 1.028 ( 0.205) | 0.967 ( 0.446) | 27.9-32.8 | 173 | 0.956 ( 0.086) | 0.977 ( 0.130) | 0.944 ( 0.449) | 32.8-36.4 | 173 | 0.915 ( 0.103) | 0.914 ( 0.148) | 0.969 ( 0.469) | 36.4-39.0 | 173 | 0.889 ( 0.110) | 0.876 ( 0.190) | 0.948 ( 0.452) | 39.0-41.9 | 173 | 0.904 ( 0.112) | 0.869 ( 0.175) | 0.997 ( 0.482) | 42.0-50.2 | 174 | 0.860 ( 0.126) | 0.784 ( 0.145) | 0.877 ( 0.432) | ---------- | ------------ | ------------------- | ------------------- | ------------------- | 0-50.2 | 1731 | 0.948 ( 0.102) | 0.963 ( 0.170) | 0.985 ( 0.458) | Fitted profile normalization line parameters e1 dimension: a=-0.0036 b=1.16 e2 dimension: a=-0.0069 b=1.25 e3 dimension: a=-0.0002 b=1.14 Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_1" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_2" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_3" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_4" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_5" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_6" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_7" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_8" Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\xs2212a_proffitpeak" Maximum peak integral for reflections I/sig<= 8 - raw: 5228 lp-corr: 4166 Maximum peak integral for reflections I/sig<= 100 - raw: 464156 lp-corr: 377761 Maximum peak integral for reflections I/sig<= 10000 - raw: 11911058 lp-corr: 1569167 PROFFITPEAK - Finished at Wed Aug 21 15:37:12 2019 PROFFITMAIN - Started at Wed Aug 21 15:37:12 2019 OTKP changes: 1424 2 7 8 OTKP changes: 1424 2 7 8 OTKP changes: 1424 2 7 8 No constraint UB - matrix: -0.066166 0.006287 0.015584 ( 0.000014 0.000012 0.000011 ) 0.016559 0.013156 0.064904 ( 0.000010 0.000009 0.000008 ) 0.002969 0.066571 -0.014331 ( 0.000013 0.000012 0.000011 ) M - matrix: 0.004661 -0.000000 0.000001 ( 0.000002 0.000001 0.000001 ) -0.000000 0.004644 -0.000002 ( 0.000001 0.000002 0.000001 ) 0.000001 -0.000002 0.004661 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066166 0.006287 0.015584 ( 0.000014 0.000012 0.000011 ) 0.016559 0.013156 0.064904 ( 0.000010 0.000009 0.000008 ) 0.002969 0.066571 -0.014331 ( 0.000013 0.000012 0.000011 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000000 ) UB fit with 1420 obs out of 1731 (total:1731,skipped:0) (82.03%) unit cell: 10.389(2) 10.4080(18) 10.3896(14) 89.973(12) 90.013(13) 89.994(15) V = 1123.5(3) unit cell: 10.3957(3) 10.3957(3) 10.3957(3) 90.0 90.0 90.0 V = 1123.46(5) *** 3D integration started - run 1 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= -68.11 ph= 119.34 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_1" UB fit with 147 obs out of 197 (total:197,skipped:0) (74.62%) UB - matrix: -0.066602 0.008189 0.012872 ( 0.000053 0.000044 0.000070 ) 0.014478 0.013248 0.065293 ( 0.000040 0.000034 0.000053 ) 0.005342 0.066309 -0.014505 ( 0.000041 0.000034 0.000054 ) M - matrix: 0.004674 0.000001 0.000010 ( 0.000007 0.000004 0.000006 ) 0.000001 0.004640 0.000009 ( 0.000004 0.000005 0.000004 ) 0.000010 0.000009 0.004639 ( 0.000006 0.000004 0.000007 ) unit cell: 10.375(8) 10.413(5) 10.414(8) 90.11(5) 90.13(7) 90.01(5) V = 1125(1) OTKP changes: 170 1 1 1 OTKP changes: 170 1 1 1 OTKP changes: 170 1 1 1 No constraint UB - matrix: -0.066675 0.008393 0.012542 ( 0.000046 0.000045 0.000063 ) 0.014235 0.013341 0.065181 ( 0.000038 0.000038 0.000053 ) 0.005624 0.066218 -0.014362 ( 0.000042 0.000041 0.000058 ) M - matrix: 0.004680 0.000003 0.000011 ( 0.000006 0.000004 0.000005 ) 0.000003 0.004633 0.000024 ( 0.000004 0.000006 0.000005 ) 0.000011 0.000024 0.004612 ( 0.000005 0.000005 0.000007 ) Constraint UB - matrix: -0.066675 0.008393 0.012542 ( 0.000046 0.000045 0.000063 ) 0.014235 0.013341 0.065181 ( 0.000038 0.000038 0.000053 ) 0.005624 0.066218 -0.014362 ( 0.000042 0.000041 0.000058 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000001 ) UB fit with 185 obs out of 197 (total:197,skipped:0) (93.91%) unit cell: 10.369(7) 10.421(7) 10.445(8) 90.30(6) 90.13(6) 90.03(5) V = 1128(1) unit cell: 10.4111(10) 10.4111(10) 10.4111(10) 90.0 90.0 90.0 V = 1128.5(2) Run 1 Omega scan: (-97.000 - 6.000,103 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=-68.000,ph=119.338 (rot geo dd=52.963) HKL list info: 1196 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066698 0.008429 0.012438 ( 0.000048 0.000047 0.000064 ) 0.014203 0.013357 0.065170 ( 0.000038 0.000037 0.000051 ) 0.005660 0.066205 -0.014363 ( 0.000041 0.000040 0.000054 ) M - matrix: 0.004682 0.000002 0.000015 ( 0.000007 0.000004 0.000005 ) 0.000002 0.004632 0.000024 ( 0.000004 0.000005 0.000004 ) 0.000015 0.000024 0.004608 ( 0.000005 0.000004 0.000007 ) Constraint UB - matrix: -0.066698 0.008429 0.012438 ( 0.000048 0.000047 0.000064 ) 0.014203 0.013357 0.065170 ( 0.000038 0.000037 0.000051 ) 0.005660 0.066205 -0.014363 ( 0.000041 0.000040 0.000054 ) M - matrix: 0.004655 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004655 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004655 ( 0.000000 0.000000 0.000001 ) UB fit with 185 obs out of 197 (total:197,skipped:0) (93.91%) unit cell: 10.366(7) 10.421(6) 10.449(8) 90.30(5) 90.18(6) 90.03(5) V = 1129(1) unit cell: 10.4120(10) 10.4120(10) 10.4120(10) 90.0 90.0 90.0 V = 1128.7(2) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 191 obs out of 197 (total:197,skipped:0) (96.95%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! *** Best per run unit cell (run 1) ******* No constraint UB - matrix: 0.068404 0.000008 0.000220 ( 0.000040 0.000040 0.000052 ) 0.000039 0.068093 0.000346 ( 0.000030 0.000030 0.000039 ) -0.000058 0.000023 0.067867 ( 0.000041 0.000041 0.000054 ) M - matrix: 0.004679 0.000003 0.000011 ( 0.000005 0.000003 0.000005 ) 0.000003 0.004637 0.000025 ( 0.000003 0.000004 0.000004 ) 0.000011 0.000025 0.004606 ( 0.000005 0.000004 0.000007 ) Constraint UB - matrix: 0.068404 0.000008 0.000220 ( 0.000040 0.000040 0.000052 ) 0.000039 0.068093 0.000346 ( 0.000030 0.000030 0.000039 ) -0.000058 0.000023 0.067867 ( 0.000041 0.000041 0.000054 ) M - matrix: 0.004656 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004656 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004656 ( 0.000000 0.000000 0.000001 ) UB fit with 190 obs out of 197 (total:197,skipped:0) (96.45%) unit cell: 10.369(6) 10.417(4) 10.451(8) 90.31(5) 90.14(6) 90.04(4) V = 1129(1) unit cell: 10.4123(10) 10.4123(10) 10.4123(10) 90.0 90.0 90.0 V = 1128.87(19) *** End best per run unit cell (run 1) ******* Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_1" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= -68.11 ph= 119.34 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=94, end=103, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_94.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_94.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_94.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= -68.11 ph= 119.34 BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=103, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=94, end=103, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_94.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_1_94.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_1_94.rpb *** 3D integration started - run 2 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= -68.11 ph= -24.52 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_2" UB fit with 251 obs out of 257 (total:257,skipped:0) (97.67%) UB - matrix: -0.066381 0.007137 0.014248 ( 0.000023 0.000030 0.000031 ) 0.015741 0.012660 0.064952 ( 0.000018 0.000024 0.000025 ) 0.004269 0.067010 -0.014010 ( 0.000022 0.000028 0.000029 ) M - matrix: 0.004672 0.000012 0.000017 ( 0.000003 0.000002 0.000002 ) 0.000012 0.004702 -0.000015 ( 0.000002 0.000004 0.000003 ) 0.000017 -0.000015 0.004618 ( 0.000002 0.000003 0.000003 ) unit cell: 10.377(4) 10.345(4) 10.438(4) 89.82(3) 90.21(3) 90.14(3) V = 1120.4(7) OTKP changes: 257 1 1 1 OTKP changes: 257 1 1 1 OTKP changes: 257 1 1 1 No constraint UB - matrix: -0.066322 0.007101 0.014223 ( 0.000024 0.000032 0.000032 ) 0.015602 0.012668 0.064843 ( 0.000018 0.000024 0.000024 ) 0.004376 0.066882 -0.014083 ( 0.000015 0.000020 0.000020 ) M - matrix: 0.004661 0.000019 0.000007 ( 0.000003 0.000002 0.000002 ) 0.000019 0.004684 -0.000019 ( 0.000002 0.000003 0.000002 ) 0.000007 -0.000019 0.004605 ( 0.000002 0.000002 0.000003 ) Constraint UB - matrix: -0.066322 0.007101 0.014223 ( 0.000024 0.000032 0.000032 ) 0.015602 0.012668 0.064843 ( 0.000018 0.000024 0.000024 ) 0.004376 0.066882 -0.014083 ( 0.000015 0.000020 0.000020 ) M - matrix: 0.004651 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004651 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004651 ( 0.000000 0.000000 0.000000 ) UB fit with 257 obs out of 257 (total:257,skipped:0) (100.00%) unit cell: 10.389(4) 10.364(3) 10.452(4) 89.76(3) 90.08(3) 90.24(3) V = 1125.4(6) unit cell: 10.4017(5) 10.4017(5) 10.4017(5) 90.0 90.0 90.0 V = 1125.40(10) Run 2 Omega scan: (-49.000 - 55.000,104 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=-68.000,ph=-24.523 (rot geo dd=52.963) HKL list info: 1212 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066322 0.007101 0.014223 ( 0.000024 0.000032 0.000032 ) 0.015602 0.012668 0.064843 ( 0.000018 0.000024 0.000024 ) 0.004376 0.066882 -0.014083 ( 0.000015 0.000020 0.000020 ) M - matrix: 0.004661 0.000019 0.000007 ( 0.000003 0.000002 0.000002 ) 0.000019 0.004684 -0.000019 ( 0.000002 0.000003 0.000002 ) 0.000007 -0.000019 0.004605 ( 0.000002 0.000002 0.000003 ) Constraint UB - matrix: -0.066322 0.007101 0.014223 ( 0.000024 0.000032 0.000032 ) 0.015602 0.012668 0.064843 ( 0.000018 0.000024 0.000024 ) 0.004376 0.066882 -0.014083 ( 0.000015 0.000020 0.000020 ) M - matrix: 0.004651 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004651 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004651 ( 0.000000 0.000000 0.000000 ) UB fit with 257 obs out of 257 (total:257,skipped:0) (100.00%) unit cell: 10.389(4) 10.364(3) 10.452(4) 89.76(3) 90.08(3) 90.24(3) V = 1125.4(6) unit cell: 10.4017(5) 10.4017(5) 10.4017(5) 90.0 90.0 90.0 V = 1125.40(10) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 257 obs out of 257 (total:257,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! *** Best per run unit cell (run 2) ******* No constraint UB - matrix: 0.068250 0.000226 0.000077 ( 0.000019 0.000025 0.000025 ) -0.000020 0.068378 -0.000241 ( 0.000014 0.000018 0.000018 ) -0.000013 0.000013 0.067951 ( 0.000014 0.000019 0.000019 ) M - matrix: 0.004658 0.000014 0.000004 ( 0.000003 0.000002 0.000002 ) 0.000014 0.004676 -0.000016 ( 0.000002 0.000002 0.000002 ) 0.000004 -0.000016 0.004617 ( 0.000002 0.000002 0.000003 ) Constraint UB - matrix: 0.068250 0.000226 0.000077 ( 0.000019 0.000025 0.000025 ) -0.000020 0.068378 -0.000241 ( 0.000014 0.000018 0.000018 ) -0.000013 0.000013 0.067951 ( 0.000014 0.000019 0.000019 ) M - matrix: 0.004651 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004651 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004651 ( 0.000000 0.000000 0.000000 ) UB fit with 257 obs out of 257 (total:257,skipped:0) (100.00%) unit cell: 10.393(3) 10.373(3) 10.438(3) 89.81(2) 90.05(2) 90.17(2) V = 1125.3(5) unit cell: 10.4014(5) 10.4014(5) 10.4014(5) 90.0 90.0 90.0 V = 1125.31(10) *** End best per run unit cell (run 2) ******* Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_2" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= -68.11 ph= -24.52 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=95, end=104, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_95.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_95.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_95.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= -68.11 ph= -24.52 BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=95, end=104, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_95.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_2_95.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_2_95.rpb *** 3D integration started - run 3 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= -66.11 ph= -128.46 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_3" UB fit with 242 obs out of 242 (total:242,skipped:0) (100.00%) UB - matrix: -0.066054 0.006501 0.015372 ( 0.000020 0.000019 0.000013 ) 0.016277 0.013056 0.064902 ( 0.000015 0.000014 0.000010 ) 0.003424 0.066651 -0.014273 ( 0.000017 0.000016 0.000011 ) M - matrix: 0.004640 0.000011 -0.000008 ( 0.000003 0.000002 0.000001 ) 0.000011 0.004655 -0.000004 ( 0.000002 0.000002 0.000001 ) -0.000008 -0.000004 0.004652 ( 0.000001 0.000001 0.000001 ) unit cell: 10.413(3) 10.396(2) 10.3992(17) 89.951(16) 89.903(17) 90.14(2) V = 1125.8(4) OTKP changes: 242 1 1 1 OTKP changes: 242 1 1 1 OTKP changes: 242 1 1 1 No constraint UB - matrix: -0.066040 0.006530 0.015364 ( 0.000020 0.000018 0.000013 ) 0.016271 0.013040 0.064957 ( 0.000015 0.000014 0.000010 ) 0.003423 0.066663 -0.014215 ( 0.000016 0.000015 0.000011 ) M - matrix: 0.004638 0.000009 -0.000006 ( 0.000003 0.000002 0.000001 ) 0.000009 0.004657 -0.000000 ( 0.000002 0.000002 0.000001 ) -0.000006 -0.000000 0.004658 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066040 0.006530 0.015364 ( 0.000020 0.000018 0.000013 ) 0.016271 0.013040 0.064957 ( 0.000015 0.000014 0.000010 ) 0.003423 0.066663 -0.014215 ( 0.000016 0.000015 0.000011 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000000 ) UB fit with 242 obs out of 242 (total:242,skipped:0) (100.00%) unit cell: 10.415(3) 10.394(2) 10.3933(17) 89.998(15) 89.921(17) 90.11(2) V = 1125.2(4) unit cell: 10.4010(6) 10.4010(6) 10.4010(6) 90.0 90.0 90.0 V = 1125.19(10) Run 3 Omega scan: (-48.000 - 54.000,102 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=-66.000,ph=-128.461 (rot geo dd=52.945) HKL list info: 1183 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066040 0.006530 0.015364 ( 0.000020 0.000018 0.000013 ) 0.016271 0.013040 0.064957 ( 0.000015 0.000014 0.000010 ) 0.003423 0.066663 -0.014215 ( 0.000016 0.000015 0.000011 ) M - matrix: 0.004638 0.000009 -0.000006 ( 0.000003 0.000002 0.000001 ) 0.000009 0.004657 -0.000000 ( 0.000002 0.000002 0.000001 ) -0.000006 -0.000000 0.004658 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066040 0.006530 0.015364 ( 0.000020 0.000018 0.000013 ) 0.016271 0.013040 0.064957 ( 0.000015 0.000014 0.000010 ) 0.003423 0.066663 -0.014215 ( 0.000016 0.000015 0.000011 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000000 ) UB fit with 242 obs out of 242 (total:242,skipped:0) (100.00%) unit cell: 10.415(3) 10.394(2) 10.3933(17) 89.998(15) 89.921(17) 90.11(2) V = 1125.2(4) unit cell: 10.4010(6) 10.4010(6) 10.4010(6) 90.0 90.0 90.0 V = 1125.19(10) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 242 obs out of 242 (total:242,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 3) ******* No constraint UB - matrix: -0.066040 0.006530 0.015364 ( 0.000020 0.000018 0.000013 ) 0.016271 0.013040 0.064957 ( 0.000015 0.000014 0.000010 ) 0.003423 0.066663 -0.014215 ( 0.000016 0.000015 0.000011 ) M - matrix: 0.004638 0.000009 -0.000006 ( 0.000003 0.000002 0.000001 ) 0.000009 0.004657 -0.000000 ( 0.000002 0.000002 0.000001 ) -0.000006 -0.000000 0.004658 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066040 0.006530 0.015364 ( 0.000020 0.000018 0.000013 ) 0.016271 0.013040 0.064957 ( 0.000015 0.000014 0.000010 ) 0.003423 0.066663 -0.014215 ( 0.000016 0.000015 0.000011 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000000 ) UB fit with 242 obs out of 242 (total:242,skipped:0) (100.00%) unit cell: 10.415(3) 10.394(2) 10.3933(17) 89.998(15) 89.921(17) 90.11(2) V = 1125.2(4) unit cell: 10.4010(6) 10.4010(6) 10.4010(6) 90.0 90.0 90.0 V = 1125.19(10) *** End best per run unit cell (run 3) ******* Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_3" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= -66.11 ph= -128.46 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=93, end=102, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_93.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_93.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_93.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= -66.11 ph= -128.46 BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=102, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=93, end=102, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_93.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_3_93.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_3_93.rpb *** 3D integration started - run 4 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= 68.89 ph= 0.28 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_4" UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%) UB - matrix: -0.066183 0.006316 0.015522 ( 0.000012 0.000013 0.000017 ) 0.016589 0.012977 0.064880 ( 0.000012 0.000013 0.000016 ) 0.003032 0.066621 -0.014129 ( 0.000010 0.000011 0.000013 ) M - matrix: 0.004665 -0.000001 0.000006 ( 0.000002 0.000001 0.000001 ) -0.000001 0.004647 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000006 -0.000001 0.004650 ( 0.000001 0.000001 0.000002 ) unit cell: 10.385(2) 10.4055(17) 10.402(2) 89.984(16) 90.076(17) 89.991(14) V = 1124.1(4) OTKP changes: 232 1 1 1 OTKP changes: 232 1 1 1 OTKP changes: 232 1 1 1 No constraint UB - matrix: -0.066178 0.006282 0.015518 ( 0.000012 0.000013 0.000016 ) 0.016537 0.012997 0.064876 ( 0.000011 0.000012 0.000015 ) 0.003003 0.066679 -0.014117 ( 0.000010 0.000011 0.000013 ) M - matrix: 0.004662 -0.000001 0.000004 ( 0.000002 0.000001 0.000001 ) -0.000001 0.004654 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000004 -0.000001 0.004649 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.066178 0.006282 0.015518 ( 0.000012 0.000013 0.000016 ) 0.016537 0.012997 0.064876 ( 0.000011 0.000012 0.000015 ) 0.003003 0.066679 -0.014117 ( 0.000010 0.000011 0.000013 ) M - matrix: 0.004656 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004656 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004656 ( 0.000000 0.000000 0.000001 ) UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%) unit cell: 10.3882(19) 10.3967(17) 10.403(2) 89.992(15) 90.043(16) 89.994(14) V = 1123.5(4) unit cell: 10.3959(6) 10.3959(6) 10.3959(6) 90.0 90.0 90.0 V = 1123.54(11) Run 4 Omega scan: (-6.000 - 98.000,104 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=69.000,ph=0.280 (rot geo dd=52.945) HKL list info: 1209 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066178 0.006282 0.015518 ( 0.000012 0.000013 0.000016 ) 0.016537 0.012997 0.064876 ( 0.000011 0.000012 0.000015 ) 0.003003 0.066679 -0.014117 ( 0.000010 0.000011 0.000013 ) M - matrix: 0.004662 -0.000001 0.000004 ( 0.000002 0.000001 0.000001 ) -0.000001 0.004654 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000004 -0.000001 0.004649 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.066178 0.006282 0.015518 ( 0.000012 0.000013 0.000016 ) 0.016537 0.012997 0.064876 ( 0.000011 0.000012 0.000015 ) 0.003003 0.066679 -0.014117 ( 0.000010 0.000011 0.000013 ) M - matrix: 0.004656 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004656 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004656 ( 0.000000 0.000000 0.000001 ) UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%) unit cell: 10.3882(19) 10.3967(17) 10.403(2) 89.992(15) 90.043(16) 89.994(14) V = 1123.5(4) unit cell: 10.3959(6) 10.3959(6) 10.3959(6) 90.0 90.0 90.0 V = 1123.54(11) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! *** Best per run unit cell (run 4) ******* No constraint UB - matrix: 0.068269 -0.000012 0.000048 ( 0.000010 0.000011 0.000013 ) 0.000002 0.068217 -0.000021 ( 0.000009 0.000009 0.000012 ) -0.000006 0.000011 0.068217 ( 0.000014 0.000014 0.000018 ) M - matrix: 0.004661 -0.000001 0.000003 ( 0.000001 0.000001 0.000001 ) -0.000001 0.004654 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 -0.000001 0.004654 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: 0.068269 -0.000012 0.000048 ( 0.000010 0.000011 0.000013 ) 0.000002 0.068217 -0.000021 ( 0.000009 0.000009 0.000012 ) -0.000006 0.000011 0.068217 ( 0.000014 0.000014 0.000018 ) M - matrix: 0.004656 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004656 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004656 ( 0.000000 0.000000 0.000001 ) UB fit with 232 obs out of 232 (total:232,skipped:0) (100.00%) unit cell: 10.3898(15) 10.3978(14) 10.398(3) 89.992(16) 90.036(16) 89.992(12) V = 1123.3(4) unit cell: 10.3951(6) 10.3951(6) 10.3951(6) 90.0 90.0 90.0 V = 1123.27(11) *** End best per run unit cell (run 4) ******* Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_4" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= 68.89 ph= 0.28 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=95, end=104, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_95.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_95.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_95.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= 68.89 ph= 0.28 BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=95, end=104, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_95.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_4_95.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_4_95.rpb *** 3D integration started - run 5 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= 69.89 ph= 92.09 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_5" UB fit with 274 obs out of 275 (total:275,skipped:0) (99.64%) UB - matrix: -0.066146 0.006371 0.015572 ( 0.000015 0.000012 0.000011 ) 0.016548 0.013106 0.064919 ( 0.000014 0.000011 0.000011 ) 0.002951 0.066632 -0.014334 ( 0.000014 0.000011 0.000011 ) M - matrix: 0.004658 -0.000008 0.000002 ( 0.000002 0.000001 0.000001 ) -0.000008 0.004652 -0.000005 ( 0.000001 0.000002 0.000001 ) 0.000002 -0.000005 0.004662 ( 0.000001 0.000001 0.000002 ) unit cell: 10.393(2) 10.3993(17) 10.3878(17) 89.938(13) 90.024(15) 89.903(15) V = 1122.7(3) OTKP changes: 274 1 1 1 OTKP changes: 274 1 1 1 OTKP changes: 274 1 1 1 No constraint UB - matrix: -0.066160 0.006368 0.015546 ( 0.000014 0.000011 0.000011 ) 0.016557 0.013092 0.064938 ( 0.000015 0.000012 0.000011 ) 0.002963 0.066682 -0.014318 ( 0.000014 0.000011 0.000011 ) M - matrix: 0.004660 -0.000007 0.000004 ( 0.000002 0.000001 0.000001 ) -0.000007 0.004658 -0.000006 ( 0.000001 0.000002 0.000001 ) 0.000004 -0.000006 0.004664 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.066160 0.006368 0.015546 ( 0.000014 0.000011 0.000011 ) 0.016557 0.013092 0.064938 ( 0.000015 0.000012 0.000011 ) 0.002963 0.066682 -0.014318 ( 0.000014 0.000011 0.000011 ) M - matrix: 0.004656 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004656 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004656 ( 0.000000 0.000000 0.000000 ) UB fit with 274 obs out of 275 (total:275,skipped:0) (99.64%) unit cell: 10.390(2) 10.3923(17) 10.3865(18) 89.931(14) 90.051(15) 89.914(15) V = 1121.5(3) unit cell: 10.3897(5) 10.3897(5) 10.3897(5) 90.0 90.0 90.0 V = 1121.53(10) Run 5 Omega scan: (-6.000 - 98.000,104 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=70.000,ph=92.086 (rot geo dd=52.945) HKL list info: 1209 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066160 0.006368 0.015546 ( 0.000014 0.000011 0.000011 ) 0.016557 0.013092 0.064938 ( 0.000015 0.000012 0.000011 ) 0.002963 0.066682 -0.014318 ( 0.000014 0.000011 0.000011 ) M - matrix: 0.004660 -0.000007 0.000004 ( 0.000002 0.000001 0.000001 ) -0.000007 0.004658 -0.000006 ( 0.000001 0.000002 0.000001 ) 0.000004 -0.000006 0.004664 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.066160 0.006368 0.015546 ( 0.000014 0.000011 0.000011 ) 0.016557 0.013092 0.064938 ( 0.000015 0.000012 0.000011 ) 0.002963 0.066682 -0.014318 ( 0.000014 0.000011 0.000011 ) M - matrix: 0.004656 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004656 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004656 ( 0.000000 0.000000 0.000000 ) UB fit with 274 obs out of 275 (total:275,skipped:0) (99.64%) unit cell: 10.390(2) 10.3923(17) 10.3865(18) 89.931(14) 90.051(15) 89.914(15) V = 1121.5(3) unit cell: 10.3897(5) 10.3897(5) 10.3897(5) 90.0 90.0 90.0 V = 1121.53(10) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 274 obs out of 275 (total:275,skipped:0) (99.64%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! *** Best per run unit cell (run 5) ******* No constraint UB - matrix: 0.068245 -0.000063 0.000079 ( 0.000015 0.000012 0.000012 ) 0.000006 0.068252 -0.000073 ( 0.000014 0.000011 0.000011 ) -0.000035 0.000011 0.068279 ( 0.000012 0.000010 0.000009 ) M - matrix: 0.004657 -0.000004 0.000003 ( 0.000002 0.000001 0.000001 ) -0.000004 0.004658 -0.000004 ( 0.000001 0.000002 0.000001 ) 0.000003 -0.000004 0.004662 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: 0.068245 -0.000063 0.000079 ( 0.000015 0.000012 0.000012 ) 0.000006 0.068252 -0.000073 ( 0.000014 0.000011 0.000011 ) -0.000035 0.000011 0.068279 ( 0.000012 0.000010 0.000009 ) M - matrix: 0.004656 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004656 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004656 ( 0.000000 0.000000 0.000000 ) UB fit with 274 obs out of 275 (total:275,skipped:0) (99.64%) unit cell: 10.393(2) 10.3923(17) 10.3883(14) 89.947(12) 90.037(14) 89.952(16) V = 1122.1(3) unit cell: 10.3914(5) 10.3914(5) 10.3914(5) 90.0 90.0 90.0 V = 1122.06(10) *** End best per run unit cell (run 5) ******* Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_5" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= 69.89 ph= 92.09 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_51.rpb BACKGROUND INFO: Background accumulation type changed to LONG due to overflow BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=95, end=104, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_95.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_95.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_95.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 24.24 ka= 69.89 ph= 92.09 BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_51.rpb BACKGROUND INFO: Background accumulation type changed to LONG due to overflow BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=91, end=100, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_91.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_91.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_91.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=104, width=1.000 - Required frames: #=10, start=101, end=110, - Adjusted required frames (end): #=10, start=95, end=104, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_95.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_5_95.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_5_95.rpb *** 3D integration started - run 6 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= -38.11 ph= -180.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_6" UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%) UB - matrix: -0.066080 0.006021 0.015760 ( 0.000019 0.000017 0.000015 ) 0.016618 0.013197 0.064812 ( 0.000018 0.000017 0.000015 ) 0.002616 0.066606 -0.014234 ( 0.000014 0.000013 0.000011 ) M - matrix: 0.004650 -0.000004 -0.000002 ( 0.000003 0.000002 0.000002 ) -0.000004 0.004647 0.000002 ( 0.000002 0.000002 0.000001 ) -0.000002 0.000002 0.004652 ( 0.000002 0.000001 0.000002 ) unit cell: 10.402(3) 10.405(2) 10.400(2) 90.027(17) 89.98(2) 89.947(19) V = 1125.7(4) OTKP changes: 197 1 1 1 OTKP changes: 197 1 1 1 OTKP changes: 197 1 1 1 No constraint UB - matrix: -0.066106 0.006065 0.015757 ( 0.000019 0.000017 0.000015 ) 0.016634 0.013176 0.064790 ( 0.000018 0.000016 0.000014 ) 0.002668 0.066665 -0.014317 ( 0.000010 0.000009 0.000008 ) M - matrix: 0.004654 -0.000004 -0.000002 ( 0.000003 0.000001 0.000002 ) -0.000004 0.004655 -0.000005 ( 0.000001 0.000001 0.000001 ) -0.000002 -0.000005 0.004651 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.066106 0.006065 0.015757 ( 0.000019 0.000017 0.000015 ) 0.016634 0.013176 0.064790 ( 0.000018 0.000016 0.000014 ) 0.002668 0.066665 -0.014317 ( 0.000010 0.000009 0.000008 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000001 ) UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%) unit cell: 10.397(3) 10.3966(15) 10.401(2) 89.936(15) 89.97(2) 89.952(17) V = 1124.3(4) unit cell: 10.3982(6) 10.3982(6) 10.3982(6) 90.0 90.0 90.0 V = 1124.28(12) Run 6 Omega scan: (-99.000 - 0.000,99 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=-38.000,ph=-180.000 (rot geo dd=52.945) HKL list info: 1157 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066106 0.006065 0.015757 ( 0.000019 0.000017 0.000015 ) 0.016634 0.013176 0.064790 ( 0.000018 0.000016 0.000014 ) 0.002668 0.066665 -0.014317 ( 0.000010 0.000009 0.000008 ) M - matrix: 0.004654 -0.000004 -0.000002 ( 0.000003 0.000001 0.000002 ) -0.000004 0.004655 -0.000005 ( 0.000001 0.000001 0.000001 ) -0.000002 -0.000005 0.004651 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.066106 0.006065 0.015757 ( 0.000019 0.000017 0.000015 ) 0.016634 0.013176 0.064790 ( 0.000018 0.000016 0.000014 ) 0.002668 0.066665 -0.014317 ( 0.000010 0.000009 0.000008 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000001 ) UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%) unit cell: 10.397(3) 10.3966(15) 10.401(2) 89.936(15) 89.97(2) 89.952(17) V = 1124.3(4) unit cell: 10.3982(6) 10.3982(6) 10.3982(6) 90.0 90.0 90.0 V = 1124.28(12) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! *** Best per run unit cell (run 6) ******* No constraint UB - matrix: 0.068248 -0.000062 0.000006 ( 0.000020 0.000018 0.000016 ) -0.000001 0.068220 -0.000066 ( 0.000008 0.000007 0.000007 ) 0.000005 -0.000002 0.068201 ( 0.000016 0.000015 0.000013 ) M - matrix: 0.004658 -0.000004 0.000001 ( 0.000003 0.000001 0.000002 ) -0.000004 0.004654 -0.000005 ( 0.000001 0.000001 0.000001 ) 0.000001 -0.000005 0.004651 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: 0.068248 -0.000062 0.000006 ( 0.000020 0.000018 0.000016 ) -0.000001 0.068220 -0.000066 ( 0.000008 0.000007 0.000007 ) 0.000005 -0.000002 0.068201 ( 0.000016 0.000015 0.000013 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000001 ) UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%) unit cell: 10.393(3) 10.3973(11) 10.400(2) 89.943(14) 90.01(2) 89.947(17) V = 1123.8(4) unit cell: 10.3968(6) 10.3968(6) 10.3968(6) 90.0 90.0 90.0 V = 1123.82(12) *** End best per run unit cell (run 6) ******* Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_6" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= -38.11 ph= -180.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=90, end=99, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_90.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_90.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_90.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= -38.11 ph= -180.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=90, end=99, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_90.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_6_90.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_6_90.rpb *** 3D integration started - run 7 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= 56.89 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_7" UB fit with 103 obs out of 103 (total:103,skipped:0) (100.00%) UB - matrix: -0.066173 0.005998 0.015747 ( 0.000053 0.000026 0.000027 ) 0.016706 0.013333 0.064752 ( 0.000028 0.000014 0.000014 ) 0.002551 0.066637 -0.014387 ( 0.000029 0.000014 0.000015 ) M - matrix: 0.004664 -0.000004 0.000003 ( 0.000007 0.000003 0.000003 ) -0.000004 0.004654 -0.000001 ( 0.000003 0.000002 0.000001 ) 0.000003 -0.000001 0.004648 ( 0.000003 0.000001 0.000002 ) unit cell: 10.386(8) 10.397(2) 10.404(3) 89.988(19) 90.04(3) 89.95(3) V = 1123.4(9) OTKP changes: 103 1 1 1 OTKP changes: 103 1 1 1 OTKP changes: 103 1 1 1 No constraint UB - matrix: -0.066190 0.006018 0.015723 ( 0.000053 0.000026 0.000027 ) 0.016731 0.013364 0.064786 ( 0.000027 0.000013 0.000014 ) 0.002516 0.066632 -0.014417 ( 0.000026 0.000013 0.000013 ) M - matrix: 0.004667 -0.000007 0.000007 ( 0.000007 0.000003 0.000003 ) -0.000007 0.004655 -0.000000 ( 0.000003 0.000002 0.000001 ) 0.000007 -0.000000 0.004652 ( 0.000003 0.000001 0.000002 ) Constraint UB - matrix: -0.066190 0.006018 0.015723 ( 0.000053 0.000026 0.000027 ) 0.016731 0.013364 0.064786 ( 0.000027 0.000013 0.000014 ) 0.002516 0.066632 -0.014417 ( 0.000026 0.000013 0.000013 ) M - matrix: 0.004655 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004655 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004655 ( 0.000000 0.000000 0.000001 ) UB fit with 103 obs out of 103 (total:103,skipped:0) (100.00%) unit cell: 10.382(8) 10.396(2) 10.399(3) 89.997(18) 90.09(3) 89.91(3) V = 1122.5(9) unit cell: 10.3926(9) 10.3926(9) 10.3926(9) 90.0 90.0 90.0 V = 1122.47(17) Run 7 Omega scan: (-52.000 - -5.000,47 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=57.000,ph=150.000 (rot geo dd=52.945) HKL list info: 627 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066190 0.006018 0.015723 ( 0.000053 0.000026 0.000027 ) 0.016731 0.013364 0.064786 ( 0.000027 0.000013 0.000014 ) 0.002516 0.066632 -0.014417 ( 0.000026 0.000013 0.000013 ) M - matrix: 0.004667 -0.000007 0.000007 ( 0.000007 0.000003 0.000003 ) -0.000007 0.004655 -0.000000 ( 0.000003 0.000002 0.000001 ) 0.000007 -0.000000 0.004652 ( 0.000003 0.000001 0.000002 ) Constraint UB - matrix: -0.066190 0.006018 0.015723 ( 0.000053 0.000026 0.000027 ) 0.016731 0.013364 0.064786 ( 0.000027 0.000013 0.000014 ) 0.002516 0.066632 -0.014417 ( 0.000026 0.000013 0.000013 ) M - matrix: 0.004655 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004655 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004655 ( 0.000000 0.000000 0.000001 ) UB fit with 103 obs out of 103 (total:103,skipped:0) (100.00%) unit cell: 10.382(8) 10.396(2) 10.399(3) 89.997(18) 90.09(3) 89.91(3) V = 1122.5(9) unit cell: 10.3926(9) 10.3926(9) 10.3926(9) 90.0 90.0 90.0 V = 1122.47(17) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 103 obs out of 103 (total:103,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! *** Best per run unit cell (run 7) ******* No constraint UB - matrix: 0.068324 -0.000109 0.000094 ( 0.000053 0.000026 0.000027 ) -0.000001 0.068225 -0.000002 ( 0.000029 0.000014 0.000015 ) 0.000007 -0.000001 0.068208 ( 0.000026 0.000013 0.000013 ) M - matrix: 0.004668 -0.000007 0.000007 ( 0.000007 0.000003 0.000003 ) -0.000007 0.004655 -0.000000 ( 0.000003 0.000002 0.000001 ) 0.000007 -0.000000 0.004652 ( 0.000003 0.000001 0.000002 ) Constraint UB - matrix: 0.068324 -0.000109 0.000094 ( 0.000053 0.000026 0.000027 ) -0.000001 0.068225 -0.000002 ( 0.000029 0.000014 0.000015 ) 0.000007 -0.000001 0.068208 ( 0.000026 0.000013 0.000013 ) M - matrix: 0.004655 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004655 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004655 ( 0.000000 0.000000 0.000001 ) UB fit with 103 obs out of 103 (total:103,skipped:0) (100.00%) unit cell: 10.381(8) 10.396(2) 10.399(2) 89.998(16) 90.09(3) 89.91(3) V = 1122.4(9) unit cell: 10.3923(9) 10.3923(9) 10.3923(9) 90.0 90.0 90.0 V = 1122.38(17) *** End best per run unit cell (run 7) ******* Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_7" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= 56.89 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=41, end=50, - Adjusted required frames (end): #=10, start=38, end=47, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_38.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_38.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_38.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= 56.89 ph= 150.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=47, width=1.000 - Required frames: #=10, start=41, end=50, - Adjusted required frames (end): #=10, start=38, end=47, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_38.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_7_38.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_7_38.rpb *** 3D integration started - run 8 *** X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= 37.89 ph= 120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 CCD reject setup: Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27); Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_8" UB fit with 226 obs out of 228 (total:228,skipped:0) (99.12%) UB - matrix: -0.066089 0.005818 0.015903 ( 0.000022 0.000017 0.000014 ) 0.016841 0.013360 0.064751 ( 0.000015 0.000011 0.000009 ) 0.002331 0.066663 -0.014369 ( 0.000014 0.000011 0.000009 ) M - matrix: 0.004657 -0.000004 0.000006 ( 0.000003 0.000001 0.000001 ) -0.000004 0.004656 -0.000000 ( 0.000001 0.000002 0.000001 ) 0.000006 -0.000000 0.004652 ( 0.000001 0.000001 0.000001 ) unit cell: 10.394(3) 10.3946(17) 10.3994(16) 89.997(13) 90.074(17) 89.949(18) V = 1123.6(4) OTKP changes: 228 1 1 1 OTKP changes: 228 1 1 1 OTKP changes: 228 1 1 1 No constraint UB - matrix: -0.066086 0.005853 0.015903 ( 0.000021 0.000017 0.000014 ) 0.016848 0.013371 0.064779 ( 0.000015 0.000012 0.000010 ) 0.002316 0.066658 -0.014437 ( 0.000012 0.000009 0.000008 ) M - matrix: 0.004657 -0.000007 0.000007 ( 0.000003 0.000001 0.000001 ) -0.000007 0.004656 -0.000003 ( 0.000001 0.000001 0.000001 ) 0.000007 -0.000003 0.004658 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066086 0.005853 0.015903 ( 0.000021 0.000017 0.000014 ) 0.016848 0.013371 0.064779 ( 0.000015 0.000012 0.000010 ) 0.002316 0.066658 -0.014437 ( 0.000012 0.000009 0.000008 ) M - matrix: 0.004656 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004656 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004656 ( 0.000000 0.000000 0.000001 ) UB fit with 228 obs out of 228 (total:228,skipped:0) (100.00%) unit cell: 10.394(3) 10.3946(14) 10.3931(16) 89.961(12) 90.086(17) 89.912(17) V = 1122.9(4) unit cell: 10.3940(6) 10.3940(6) 10.3940(6) 90.0 90.0 90.0 V = 1122.92(12) Run 8 Omega scan: (-49.000 - 50.000,99 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=38.000,ph=120.000 (rot geo dd=52.945) HKL list info: 1150 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.066086 0.005853 0.015903 ( 0.000021 0.000017 0.000014 ) 0.016848 0.013371 0.064779 ( 0.000015 0.000012 0.000010 ) 0.002316 0.066658 -0.014437 ( 0.000012 0.000009 0.000008 ) M - matrix: 0.004657 -0.000007 0.000007 ( 0.000003 0.000001 0.000001 ) -0.000007 0.004656 -0.000003 ( 0.000001 0.000001 0.000001 ) 0.000007 -0.000003 0.004658 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066086 0.005853 0.015903 ( 0.000021 0.000017 0.000014 ) 0.016848 0.013371 0.064779 ( 0.000015 0.000012 0.000010 ) 0.002316 0.066658 -0.014437 ( 0.000012 0.000009 0.000008 ) M - matrix: 0.004656 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004656 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004656 ( 0.000000 0.000000 0.000001 ) UB fit with 228 obs out of 228 (total:228,skipped:0) (100.00%) unit cell: 10.394(3) 10.3946(14) 10.3931(16) 89.961(12) 90.086(17) 89.912(17) V = 1122.9(4) unit cell: 10.3940(6) 10.3940(6) 10.3940(6) 90.0 90.0 90.0 V = 1122.92(12) MODEL LIST INFO: Indexation after per-frame refinement UB fit with 228 obs out of 228 (total:228,skipped:0) (100.00%) PROFFITFMHKL INFO: hkl list is updated with per-frame model information! Due to better prediction accuracy per-run model chosen instead of per-frame models PROFFITFMHKL INFO: hkl list is updated with average model information! *** Best per run unit cell (run 8) ******* No constraint UB - matrix: -0.066086 0.005853 0.015903 ( 0.000021 0.000017 0.000014 ) 0.016848 0.013371 0.064779 ( 0.000015 0.000012 0.000010 ) 0.002316 0.066658 -0.014437 ( 0.000012 0.000009 0.000008 ) M - matrix: 0.004657 -0.000007 0.000007 ( 0.000003 0.000001 0.000001 ) -0.000007 0.004656 -0.000003 ( 0.000001 0.000001 0.000001 ) 0.000007 -0.000003 0.004658 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.066086 0.005853 0.015903 ( 0.000021 0.000017 0.000014 ) 0.016848 0.013371 0.064779 ( 0.000015 0.000012 0.000010 ) 0.002316 0.066658 -0.014437 ( 0.000012 0.000009 0.000008 ) M - matrix: 0.004656 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.004656 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.004656 ( 0.000000 0.000000 0.000001 ) UB fit with 228 obs out of 228 (total:228,skipped:0) (100.00%) unit cell: 10.394(3) 10.3946(14) 10.3931(16) 89.961(12) 90.086(17) 89.912(17) V = 1122.9(4) unit cell: 10.3940(6) 10.3940(6) 10.3940(6) 90.0 90.0 90.0 V = 1122.92(12) *** End best per run unit cell (run 8) ******* Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_8" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= 37.89 ph= 120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=90, end=99, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_90.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_90.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_90.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -24.52 ka= 37.89 ph= 120.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=1, end=10, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_1.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_1.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=11, end=20, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_11.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_11.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_11.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=21, end=30, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_21.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_21.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_21.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=31, end=40, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_31.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_31.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_31.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=41, end=50, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_41.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_41.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_41.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=51, end=60, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_51.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_51.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=61, end=70, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_61.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_61.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_61.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=71, end=80, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_71.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_71.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_71.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=81, end=90, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_81.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_81.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_81.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=10, start=91, end=100, - Adjusted required frames (end): #=10, start=90, end=99, BACKGROUND INFO: Using background file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_90.img BACKGROUND INFO: Using background sigma file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_backsig_8_90.img BACKGROUND INFO: Using background info file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_back_8_90.rpb Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_1" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_2" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_3" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_4" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_5" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_6" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_7" Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_proffitpeak_8" PROFFIT INFO: Final refinement of B matrix and unit cell No constraint UB - matrix: 0.068249 0.000023 0.000026 ( 0.000008 0.000007 0.000007 ) -0.000014 0.068250 -0.000048 ( 0.000006 0.000006 0.000005 ) -0.000020 0.000014 0.068193 ( 0.000007 0.000006 0.000006 ) M - matrix: 0.004658 0.000001 0.000000 ( 0.000001 0.000001 0.000001 ) 0.000001 0.004658 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000000 -0.000002 0.004650 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: 0.068249 0.000023 0.000026 ( 0.000008 0.000007 0.000007 ) -0.000014 0.068250 -0.000048 ( 0.000006 0.000006 0.000005 ) -0.000020 0.000014 0.068193 ( 0.000007 0.000006 0.000006 ) M - matrix: 0.004654 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.004654 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.004654 ( 0.000000 0.000000 0.000000 ) UB fit with 1713 obs out of 1731 (total:1731,skipped:0) (98.96%) unit cell: 10.3928(12) 10.3926(8) 10.4013(9) 89.971(7) 90.004(8) 90.007(8) V = 1123.43(19) unit cell: 10.3956(2) 10.3956(2) 10.3956(2) 90.0 90.0 90.0 V = 1123.43(4) Writing tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\xs2212a_proffitpeak" Discarded reflections: 211 reflections under beam stop or inside a detector rejection region Merging .rrpprof files... Adding file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_1.rrpprof Adding file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_2.rrpprof Adding file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_3.rrpprof Adding file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_4.rrpprof Adding file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_5.rrpprof Adding file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_6.rrpprof Adding file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_7.rrpprof Adding file C:\Users\msiegle2\Desktop\xs2212a\tmp\xs2212a_8.rrpprof 7256 reflections saved to the file C:\Users\msiegle2\Desktop\xs2212a\xs2212a_max.rrpprof PROFFITMAIN - Finished at Wed Aug 21 15:37:33 2019 * * * CRYSALIS DATA REDUCTION FINALIZING (40.53 64-bit (release 29-04-2019)) * * * INPUT: C:\Users\msiegle2\Desktop\xs2212a\xs2212a_max.rrpprof OUTPUT: C:\Users\msiegle2\Desktop\xs2212a\xs2212a_max Laue class: 4/m3bar2/m - Friedel mate is equivalent Lattice type: F-lattice (extinction condition applied) Resolution limits (Ang): 1000.0000- 0.6500 Negative intensity sigma limit: -3.0 Scan speed scaling applied! Run 1 Omega scan: (-97.000 - 6.000,103 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=-68.000,ph=119.338 (rot geo dd=52.963) Run 2 Omega scan: (-49.000 - 55.000,104 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=-68.000,ph=-24.523 (rot geo dd=52.963) Run 3 Omega scan: (-48.000 - 54.000,102 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=-66.000,ph=-128.461 (rot geo dd=52.945) Run 4 Omega scan: (-6.000 - 98.000,104 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=69.000,ph=0.280 (rot geo dd=52.945) Run 5 Omega scan: (-6.000 - 98.000,104 frames, 7.500 sec, 1.000 deg) at th=24.461, ka=70.000,ph=92.086 (rot geo dd=52.945) Run 6 Omega scan: (-99.000 - 0.000,99 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=-38.000,ph=-180.000 (rot geo dd=52.945) Run 7 Omega scan: (-52.000 - -5.000,47 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=57.000,ph=150.000 (rot geo dd=52.945) Run 8 Omega scan: (-49.000 - 50.000,99 frames, 7.500 sec, 1.000 deg) at th=-24.304, ka=38.000,ph=120.000 (rot geo dd=52.945) 1 observations rejected with intensity <-3.0*sigma PROFFIT INFO: signal sum: min=-745.0000 max=10585601.0000 PROFFIT INFO: signal sum lp corr: min=-969.2557 max=1269098.4663 PROFFIT INFO: background sum: min=107.0000 max=140114.0000 PROFFIT INFO: background sum sig2: min=423.0000 max=10098.0000 PROFFIT INFO: num of signal pixels: min=42 max=512 PROFFIT INFO: Inet: min=-1550.8091 max=2030557.6250 PROFFIT INFO: sig(Inet): min=55.1372 max=30787.8652 PROFFIT INFO: Inet/sig(Inet): min=-2.75 max=272.23 I/Sigma < 0 1 2 3 4 8 16 32 64 128 max N(Refl) 556 2235 3531 4373 4761 5595 6116 6393 6849 7174 7254 Percent 7.7 30.8 48.7 60.3 65.6 77.1 84.3 88.1 94.4 98.9 100.0 Overlap statistics (higher percentage means higher overlapping) Percent frequency relative 0- 10 7256 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 7256 100.00% Overall 0.00% overlapped pixels All reflections intensity statistics mean mean % intensity # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 2030558- 140535 725 434603.26 79.86 100.00 140417- 4271 725 32594.39 20.10 100.00 4266- 2283 725 3080.94 7.40 99.17 2282- 1377 725 1757.93 4.21 59.45 1377- 924 725 1130.05 2.63 22.34 918- 624 725 764.96 1.95 8.97 624- 389 725 502.61 1.40 5.66 389- 189 725 289.69 0.87 1.79 188- 33 725 106.43 0.37 0.00 33- -1551 729 -109.91 -0.22 0.00 ------------------------------------------------------------------------------------ 2030558- -1551 7254 47445.80 11.85 39.72 All reflections resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 5.99- 1.73 725 113763.57 15.87 68.28 1.73- 1.26 725 92411.33 22.08 60.69 1.26- 1.09 725 65917.24 19.43 64.14 1.09- 0.96 725 59027.80 15.88 42.76 0.96- 0.88 725 10003.96 4.77 32.28 0.88- 0.81 725 62889.12 17.53 55.03 0.81- 0.77 725 20588.83 6.16 15.72 0.77- 0.72 725 17528.90 5.87 18.90 0.72- 0.69 725 17096.56 5.84 24.00 0.69- 0.65 729 15407.43 5.11 15.50 ------------------------------------------------------------------------------------ 5.99- 0.65 7254 47445.80 11.85 39.72 SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7) (C) 2005-2019 Rigaku Oxford Diffraction Output file (*.dat):C:\Users\msiegle2\Desktop\xs2212a\plots_red\xs2212a_max_absscale.dat Started at Wed Aug 21 15:37:34 2019 Sorting 7254 observations 40 unique observations with > 7.00 F2/sig(F2) 7254 observations in 8 runs Run # start # end # total # 1 0 102 103 2 0 102 206 3 1 101 307 4 0 103 411 5 0 102 514 6 1 98 612 7 0 46 659 8 0 98 758 Total number of frames 758 Maximum number of 40 frame scales suggested for reliable scaling Glued frame scales: 19 frame = 1 scale 7254 observations in 8 runs Run # start # end # total # 1 0 5 6 2 0 5 12 3 0 5 18 4 0 5 24 5 0 5 30 6 0 5 36 7 0 2 39 8 0 5 45 Total number of frames 45 1804 observations > 7.00 F2/sig(F2) 1804 observations in 8 runs Run # start # end # total # 1 0 5 6 2 0 5 12 3 0 5 18 4 0 5 24 5 0 5 30 6 0 5 36 7 0 2 39 8 0 5 45 Total number of frames 45 Removing 'redundancy=1' reflections Average redundancy: 34.7 (Out of 1804 removed 2 = 1802, unique = 52) SCALE3 ABSPACK SYMMETRY INFORMATION Using point Laue symmetry! Flags: friedel mate:1; friedel mate on for non-centro:1 Laue group (Hermann Mauguin): 4/m3bar2/m 1802 observations in 8 runs Run # start # end # total # 1 0 5 6 2 0 5 12 3 0 5 18 4 0 5 24 5 0 5 30 6 0 5 36 7 0 2 39 8 0 5 45 Total number of frames 45 52 unique data precomputed (should be 52) 52 unique data with 1802 observations Determining an optimal absorption correction model Removing 'redundancy=1' reflections Average redundancy: 34.7 (Out of 1802 removed 0 = 1802, unique = 52) 52 unique data precomputed (should be 52) 52 unique data with 1802 observations RMS deviation of equivalent data = 0.33271 Rint = 0.26212 8 observations identified as outliers and rejected Too little observations for validation data set Test data: Rint= 0.25432, wR= 0.35050 Trying model 1 (ne=2, no=0)... Results: Rint= 0.13541, wR= 0.18683, Acormin=0.464, Acormax=1.467, Acor_av=0.971 F test: Probability=1.000, F= 3.517 Trying model 2 (ne=2, no=1)... Results: Rint= 0.13437, wR= 0.18137, Acormin=0.456, Acormax=1.530, Acor_av=0.966 F test: Probability=0.613, F= 1.014 Trying model 3 (ne=4, no=0)... Results: Rint= 0.12688, wR= 0.17695, Acormin=0.545, Acormax=1.557, Acor_av=0.975 F test: Probability=0.995, F= 1.133 Trying model 4 (ne=4, no=1)... Results: Rint= 0.12709, wR= 0.17093, Acormin=0.510, Acormax=1.582, Acor_av=0.971 F test: Probability=0.000, F= 0.995 Trying model 5 (ne=4, no=3)... Results: Rint= 0.11003, wR= 0.15370, Acormin=0.554, Acormax=1.809, Acor_av=0.998 F test: Probability=1.000, F= 1.322 Final absorption model (ne=4, no=3): Rint= 0.11003, Acormin=0.554, Acormax=1.809, Acor_av=0.998 Combined refinement in use Rint: 0.26388 There are 45 active scales (one needs to be fixed) Refinement control: frame scale #28 fixed Refinement control: frame scale esd restraint = 0.20000 Absorption correction model - max even order: 4, max odd order: 3 (24 parameters) Refinement control: 68 pars with 2346 matrix size Enough LS memory for 8 threads! Cycle 1 wR= 0.33271 Using Levenberg-Marquardt: 0.00010 New wR= 0.11992 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.26212 with corrections 0.09388 Rint for all data: 0.26388 with corrections 0.09643 6 observations identified as outliers and rejected Cycle 2 wR= 0.10979 Using Levenberg-Marquardt: 0.00001 New wR= 0.09444 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.26089 with corrections 0.06701 Rint for all data: 0.26388 with corrections 0.07302 3 observations identified as outliers and rejected Cycle 3 wR= 0.08360 Using Levenberg-Marquardt: 0.00000 New wR= 0.07535 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.25847 with corrections 0.05560 Rint for all data: 0.26388 with corrections 0.06380 1 observations identified as outliers and rejected Cycle 4 wR= 0.07317 Using Levenberg-Marquardt: 0.00000 New wR= 0.07159 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.25809 with corrections 0.05301 Rint for all data: 0.26388 with corrections 0.06152 0 observations identified as outliers and rejected Cycle 5 wR= 0.07159 Using Levenberg-Marquardt: 0.00000 New wR= 0.07078 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.25809 with corrections 0.05222 Rint for all data: 0.26388 with corrections 0.06069 1 observations identified as outliers and rejected Final wR= 0.07078 Final frame scales: Min= 0.7224 Max= 1.2310 Final absorption correction factors: Amin= 0.3593 Amax= 1.6128 PROFFIT INFO: Inet (after scale3 abspack): min=-2285.1938 max=1339051.3750 PROFFIT INFO: sig(Inet) (after scale3 abspack): min=39.9979 max=26341.9434 ****************************************************************************** * E R R O R M O D E L C A L C U L A T I O N * ****************************************************************************** Input file: C:\Users\msiegle2\Desktop\xs2212a\xs2212a_max.tmp Laue: 13, Friedel: 1 Min/max for: run:1/8 frame:1/104 7254 reflections read from tmp file 320 reflections are rejected (320 as outliers, 0 as groups of 1 refl) Redundancy: 1 2 3 4 5 6 7 8 9 10+ Number of groups: 0 0 0 0 0 2 2 0 0 139 Initial Chi^2= 0.52214 Cycle 1, Chi^2= 1.00254 Current error model SIG(F2)^2 = 53.55*I_RAW + 13.92*I_BACK+(0.03766*)^2 Cycle 2, Chi^2= 1.01260 Current error model SIG(F2)^2 = 67.55*I_RAW + 9.72*I_BACK+(0.02999*)^2 Cycle 3, Chi^2= 1.00902 Current error model SIG(F2)^2 = 74.71*I_RAW + 7.89*I_BACK+(0.02740*)^2 Cycle 4, Chi^2= 1.00455 Current error model SIG(F2)^2 = 78.02*I_RAW + 7.15*I_BACK+(0.02649*)^2 Cycle 5, Chi^2= 1.00197 Current error model SIG(F2)^2 = 79.42*I_RAW + 6.85*I_BACK+(0.02616*)^2 Cycle 6, Chi^2= 1.00080 Current error model SIG(F2)^2 = 79.98*I_RAW + 6.73*I_BACK+(0.02604*)^2 Cycle 7, Chi^2= 1.00031 Current error model SIG(F2)^2 = 80.21*I_RAW + 6.69*I_BACK+(0.02599*)^2 Cycle 8, Chi^2= 1.00012 Current error model SIG(F2)^2 = 80.29*I_RAW + 6.67*I_BACK+(0.02597*)^2 Final Chi^2= 1.00012 Final error model SIG(F2)^2 = 80.29*I_RAW + 6.67*I_BACK+(0.02597*)^2 ************************************************* All reflections intensity statistics mean mean % intensity # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 1339051- 129442 725 396883.44 31.76 100.00 129422- 3673 725 32175.41 13.82 100.00 3669- 2210 725 2838.17 6.47 99.72 2210- 1272 725 1661.87 4.28 76.69 1271- 866 725 1054.53 3.02 39.59 866- 596 725 724.39 2.54 17.66 596- 370 725 478.56 2.13 11.03 370- 191 725 281.21 1.66 5.52 191- 33 725 105.41 0.88 0.69 32- -2285 729 -113.03 -0.42 0.00 ------------------------------------------------------------------------------------ 1339051- -2285 7254 43584.89 6.61 45.06 All reflections resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 5.99- 1.73 725 108520.87 10.51 72.41 1.73- 1.26 725 84472.14 9.88 64.28 1.26- 1.09 725 59917.68 8.56 70.34 1.09- 0.96 725 53317.52 7.35 45.66 0.96- 0.88 725 9019.09 3.79 39.59 0.88- 0.81 725 57428.90 9.30 63.17 0.81- 0.77 725 18627.53 4.14 21.79 0.77- 0.72 725 15519.40 4.39 24.55 0.72- 0.69 725 15338.71 4.34 30.48 0.69- 0.65 729 13851.10 3.84 18.52 ------------------------------------------------------------------------------------ 5.99- 0.65 7254 43584.89 6.61 45.06 All reflections cumulative resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 5.99- 1.73 725 108520.87 10.51 72.41 5.99- 1.26 1450 96496.51 10.20 68.34 5.99- 1.09 2175 84303.56 9.65 69.01 5.99- 0.96 2900 76557.05 9.08 63.17 5.99- 0.88 3625 63049.46 8.02 58.46 5.99- 0.81 4350 62112.70 8.23 59.24 5.99- 0.77 5075 55900.53 7.65 53.89 5.99- 0.72 5800 50852.89 7.24 50.22 5.99- 0.69 6525 46906.87 6.92 48.03 5.99- 0.65 7254 43584.89 6.61 45.06 ------------------------------------------------------------------------------------ 5.99- 0.65 7254 43584.89 6.61 45.06 Scale applied to data: s=0.746797 (maximum obs:1339051.375,used system gain:90.0,electrons/ADU:2.10)! Without outlier rejection... Rint 0.061; Rsigma 0.037: data 7254 -> merged 143 With outlier rejection... Rint 0.054; Rsigma 0.037: data 7233 -> merged 143 Rejected total: 21, method kkm 11, method Blessing 10 Completeness direct cell (a, b, c) = (10.396, 10.396, 10.396), (alpha, beta, gamma) = (90.000, 90.000, 90.000) wavelength: 0.709300 dmin, dmax value (Ang): 0.656162, 6.001882 completeness table (Laue group: Fm-3m, Friedel couples are equivalent) range data theory redun '%' total 10.39 - 1.76 14 14 48.43 100.00 678 1.73 - 1.27 14 14 52.57 100.00 736 1.26 - 1.06 14 14 60.86 100.00 852 1.04 - 0.97 14 14 53.07 100.00 743 0.95 - 0.88 14 14 56.00 100.00 784 0.87 - 0.81 14 14 49.29 100.00 690 0.80 - 0.76 14 14 52.21 100.00 731 0.76 - 0.72 14 14 42.57 100.00 596 0.72 - 0.69 14 14 48.14 100.00 674 0.69 - 0.66 18 18 41.72 100.00 751 --------------------------------------------------------------- 10.39 - 0.66 144 144 50.24 100.00 7235 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: Fm-3m # # # average mean mean intensity measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma --------------------------------------------------------------------------------------------- 1172745- 7924 1088 1072 28 38.3 283655.53 26.96 0.050 0.066 7135- 1280 1671 1667 28 59.5 3034.79 6.62 0.111 0.144 1220- 598 1568 1568 28 56.0 922.15 2.72 0.265 0.343 576- 241 1522 1522 28 54.4 390.17 1.85 0.421 0.595 221- -113 1405 1404 31 45.3 52.90 0.39 0.897 2.487 ------------------------------------------------------------------------------------------- 1172745- -113 7254 7233 143 50.6 43032.18 6.57 0.054 0.069 Statistics vs resolution - point group symmetry: Fm-3m resolu- # # # average mean mean tion(A) measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma RsigmaA ------------------------------------------------------------------------------------------------------ inf-1.26 1526 1521 29 52.4 90183.26 9.67 0.050 0.066 0.029 1.23-0.94 1633 1627 28 58.1 49558.88 7.25 0.045 0.057 0.034 0.94-0.79 1591 1588 31 51.2 30269.21 6.14 0.060 0.077 0.043 0.79-0.71 1404 1400 30 46.7 19963.01 4.66 0.066 0.081 0.053 0.70-0.66 1100 1097 25 43.9 15893.35 4.34 0.087 0.115 0.065 ------------------------------------------------------------------------------------------------------ inf-0.66 7254 7233 143 50.6 43032.18 6.57 0.054 0.069 0.037 Statistics vs resolution (taking redundancy into account) - point group symmetry: Fm-3m resolu- # # # % average mean mean tion(A) kept theory unique complete redundancy F2 F2/sig(F2) Rint RsigmaB -------------------------------------------------------------------------------------------- inf-1.26 1521 29 29 100.0 52.4 90183.26 67.30 0.050 0.006 1.23-0.94 1627 28 28 100.0 58.1 49558.88 51.78 0.045 0.005 0.94-0.79 1588 31 31 100.0 51.2 30269.21 44.52 0.060 0.007 0.79-0.71 1400 30 30 100.0 46.7 19963.01 28.82 0.066 0.009 0.70-0.66 1097 25 25 100.0 43.9 15893.35 31.23 0.087 0.010 -------------------------------------------------------------------------------------------- inf-0.66 7233 143 143 100.0 50.6 43032.18 45.89 0.054 0.006 Reading tabbin file: "C:\Users\msiegle2\Desktop\xs2212a\xs2212a_proffitpeak" Data reduction ended at Wed Aug 21 15:37:36 2019 System 'CLOSE MESSAGE' intercepted at Wed Aug 21 15:37:41 2019 WD P/CAL INFO: C:\Users\msiegle2\Desktop\xs2212a\xs2212a_cracker.par written Instrument model: dd: 52.96, x0: 1025.62, y0: 1026.13, beam: 0.07, o0: -0.09, t0: -0.22, k0: -0.11