java.util.NoSuchElementException
on this res file that I processed successfully with CAChe:
TITL k04041 - Aba2! CELL 0.71073 13.7877 27.9022 11.4422 90.0000 90.0000 90.0000 ZERR 8 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 LATT -5 SYMM - X, - Y, + Z SYMM 1/2 - X, 1/2 + Y, + Z SYMM 1/2 + X, 1/2 - Y, + Z SFAC C H O Si UNIT 192 256 32 8
TEMP -183 SIZE 0.42 0.20 0.12
TWIN LIST 4 ACTA BOND $H BOND CONF HTAB WPDB
FMAP 2
PLAN 10
L.S. 4
OMIT -2 55
REM EXTI 0.000108 not significant
REM BASF 0.53702 - essentially 50:50 and fixed
WGHT .039700 1.792100
FVAR .19493
SI1 4 .592102 .139929 .699228 11.00000 .01461 .01408 =
.01431 .00058 .00054 -.00076
O1 3 .329030 .018980 .753830 11.00000 .02406 .01896 =
.02076 -.00153 -.00342 -.00437
O2 3 .490251 .220256 .970891 11.00000 .02914 .01517 =
.02900 -.00546 -.00543 .00167
O3 3 .575740 .152134 .959636 11.00000 .01695 .01646 =
.01980 -.00270 -.00583 -.00080
O4 3 .399353 .116622 1.065409 11.00000 .02421 .02262 =
.01298 -.00171 -.00068 .00170
C1 1 .422089 .149613 .872155 11.00000 .01443 .01305 =
.01351 -.00067 -.00143 .00258
C2 1 .469972 .122049 .766469 11.00000 .01371 .01439 =
.01363 -.00009 -.00089 .00013
AFIX 13
H2 2 .422677 .126461 .701091 11.00000 -1.20000
AFIX 0
C3 1 .470516 .067213 .787407 11.00000 .01724 .01361 =
.01510 -.00123 .00223 -.00028
AFIX 23
H3A 2 .497228 .050699 .717920 11.00000 -1.20000
H3B 2 .512328 .059552 .855219 11.00000 -1.20000
AFIX 0
C4 1 .368938 .050004 .810225 11.00000 .01933 .01318 =
.01450 .00280 -.00254 .00004
C5 1 .315593 .076127 .909591 11.00000 .01425 .01636 =
.01592 .00210 -.00017 -.00090
C6 1 .227143 .103486 .857679 11.00000 .01496 .02345 =
.02326 .00177 -.00098 .00260
AFIX 23
H6A 2 .186524 .080662 .813040 11.00000 -1.20000
H6B 2 .187327 .116254 .922599 11.00000 -1.20000
AFIX 0
C7 1 .256241 .144795 .777566 11.00000 .01416 .02193 =
.01835 .00240 -.00310 .00430
AFIX 23
H7A 2 .197258 .162971 .755887 11.00000 -1.20000
H7B 2 .284210 .131385 .704896 11.00000 -1.20000
AFIX 0
C8 1 .329964 .179571 .832011 11.00000 .01630 .01706 =
.01697 .00083 -.00209 .00579
C9 1 .382431 .113681 .961636 11.00000 .01346 .01552 =
.01619 .00007 .00066 .00464
C10 1 .358109 .217536 .740603 11.00000 .02290 .01723 =
.02433 .00250 -.00273 .00383
AFIX 137
H10A 2 .299850 .234670 .714883 11.00000 -1.50000
H10B 2 .388515 .201806 .673358 11.00000 -1.50000
H10C 2 .403890 .240315 .775339 11.00000 -1.50000
AFIX 0
C11 1 .281168 .205305 .936074 11.00000 .02414 .02265 =
.02523 -.00245 .00116 .00902
AFIX 137
H11A 2 .322176 .231982 .961802 11.00000 -1.50000
H11B 2 .272628 .182623 1.000651 11.00000 -1.50000
H11C 2 .217740 .217638 .911789 11.00000 -1.50000
AFIX 0
C12 1 .497202 .179375 .938654 11.00000 .01957 .01638 =
.01373 .00109 -.00045 -.00035
C13 1 .650237 .174134 1.031202 11.00000 .02369 .02340 =
.02276 -.00104 -.00937 -.00459
AFIX 137
H13A 2 .665493 .206027 1.000394 11.00000 -1.50000
H13B 2 .708725 .154185 1.029819 11.00000 -1.50000
H13C 2 .626844 .177060 1.111763 11.00000 -1.50000
AFIX 0
C14 1 .279721 .039430 1.000745 11.00000 .01991 .02141 =
.01874 .00352 .00360 -.00196
AFIX 23
H14A 2 .248653 .056997 1.065932 11.00000 -1.20000
H14B 2 .229521 .019006 .964051 11.00000 -1.20000
AFIX 0
C15 1 .357567 .007708 1.049860 11.00000 .02378 .02287 =
.01708 .00412 -.00034 -.00259
AFIX 43
H15 2 .408086 .022200 1.093890 11.00000 -1.20000
AFIX 0
C16 1 .359778 -.039125 1.035338 11.00000 .02768 .02837 =
.01958 .00325 .00229 .00114
AFIX 93
H16A 2 .310207 -.054587 .991705 11.00000 -1.20000
H16B 2 .410942 -.057430 1.068501 11.00000 -1.20000
AFIX 0
C17 1 .617924 .205591 .706192 11.00000 .02290 .01759 =
.02138 .00073 .00121 -.00380
AFIX 137
H17A 2 .630489 .214873 .787396 11.00000 -1.50000
H17B 2 .561871 .223440 .676541 11.00000 -1.50000
H17C 2 .674957 .212906 .658294 11.00000 -1.50000
AFIX 0
C18 1 .696970 .105098 .757154 11.00000 .01668 .02303 =
.02007 .00231 .00136 .00029
AFIX 137
H18A 2 .751907 .107959 .703259 11.00000 -1.50000
H18B 2 .678656 .071305 .764751 11.00000 -1.50000
H18C 2 .715482 .117718 .833906 11.00000 -1.50000
AFIX 0
C19 1 .573676 .123707 .540863 11.00000 .01478 .02072 =
.01692 .00088 .00152 -.00281
C20 1 .537453 .157676 .461265 11.00000 .01898 .02594 =
.02035 .00285 .00188 -.00095
AFIX 43
H20 2 .526858 .189702 .486391 11.00000 -1.20000
AFIX 0
C21 1 .516938 .145098 .346461 11.00000 .01870 .04410 =
.01938 .00747 -.00037 .00049
AFIX 43
H21 2 .492238 .168507 .294030 11.00000 -1.20000
AFIX 0
C22 1 .532137 .098989 .308162 11.00000 .01896 .05762 =
.01577 -.00907 .00082 -.00374
AFIX 43
H22 2 .517377 .090577 .229700 11.00000 -1.20000
AFIX 0
C23 1 .568819 .064924 .383633 11.00000 .02680 .03739 =
.02621 -.01230 .00271 -.00051
AFIX 43
H23 2 .579856 .033142 .356992 11.00000 -1.20000
AFIX 0
C24 1 .589700 .077260 .499309 11.00000 .01882 .02528 =
.02084 -.00175 .00195 -.00032
AFIX 43
H24 2 .615243 .053657 .550626 11.00000 -1.20000HKLF 4 1 0 0 1 0 -1 0 1 0 0
REM k04041 - Aba2 REM R1 = .0317 for 4478 Fo > 4sig(Fo) and .0380 for all 4899 data REM 267 parameters refined using 1 restraints
END
WGHT .0393 1.8292 REM Highest difference peak .195, deepest hole -.167, 1-sigma level .040 Q1 1 .5234 .1294 .7311 11.00000 0.05 .19 Q2 1 .5950 .1760 .7052 11.00000 0.05 .18 Q3 1 .4503 .1636 .9059 11.00000 0.05 .18 Q4 1 .5809 .1310 .6082 11.00000 0.05 .18 Q5 1 .3799 .1649 .8583 11.00000 0.05 .17 Q6 1 .6481 .1122 .7201 11.00000 0.05 .16 Q7 1 .5677 .0701 .4556 11.00000 0.05 .16 Q8 1 .4218 .0592 .7965 11.00000 0.05 .16 Q9 1 .3156 .1909 .8828 11.00000 0.05 .15 Q10 1 .2392 .1420 .6966 11.00000 0.05 .14
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