+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 04src0949_90 started at 13:36:52 on 15-Dec-2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04src0949_90 in R-3m CELL 0.71073 7.3218 7.3218 16.8810 90.000 90.000 120.000 ZERR 3.00 0.0010 0.0010 0.0030 0.000 0.000 0.000 LATT 3 SYMM - Y, X - Y, Z SYMM - X + Y, - X, Z SYMM Y, X, - Z SYMM - X, - X + Y, - Z SYMM X - Y, - Y, - Z SFAC H FE O S UNIT 18 9 45 6 V = 783.73 F(000) = 708.0 Mu = 4.60 mm-1 Cell Wt = 1433.15 Rho = 3.037 MERG 2 OMIT -3.00 55.00 EXTI 0.00494 FMAP 2 PLAN 10 SIZE 0.08 0.08 0.08 ACTA WGHT 0.02140 3.82230 L.S. 6 TEMP -183.00 FVAR 0.35658 FE1 2 0.333333 0.166667 0.166667 10.25000 0.00546 0.00722 = 0.00555 0.00065 0.00129 0.00273 S1 4 0.666667 0.333333 0.024751 10.16670 0.00540 0.00540 = 0.00190 0.00000 0.00000 0.00270 O1 3 0.447125 0.223562 0.054194 10.50000 0.00506 0.01026 = 0.00511 0.00023 0.00045 0.00253 O2 3 0.127548 -0.127548 0.135219 10.50000 0.00482 0.00482 = 0.01897 -0.00358 0.00358 0.00230 AFIX 3 H2O 1 0.174878 -0.174882 0.116339 10.50000 0.00207 AFIX 0 O3 3 0.666667 0.333333 -0.061402 10.16670 0.01157 0.01157 = 0.00102 0.00000 0.00000 0.00579 O4 3 0.000000 0.000000 0.000000 10.08330 0.02579 0.02579 = 0.01850 0.00000 0.00000 0.01289 HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 Covalent radii and connectivity table for 04src0949_90 in R-3m H 0.320 FE 1.240 O 0.660 S 1.030 Fe1 - O2_$6 O2_$5 O2 O2_$2 O1 O1_$2 S1 - O3 O1_$3 O1_$4 O1 O1 - S1 Fe1 O2 - Fe1_$1 Fe1 O3 - S1 O4 - no bonds found Operators for generating equivalent atoms: $1 -x+y, -x, z $2 -x+2/3, -y+1/3, -z+1/3 $3 -y+1, x-y, z $4 -x+y+1, -x+1, z $5 -y, x-y, z $6 y+2/3, -x+y+1/3, -z+1/3 h k l Fo^2 Sigma Why rejected 3 -2 0 0.77 0.18 observed but should be systematically absent 4 4 -2 8.34 1.91 observed but should be systematically absent -1 1 -3 2.76 0.62 observed but should be systematically absent 0 -1 3 6.58 1.60 observed but should be systematically absent 0 -1 3 2.58 0.53 observed but should be systematically absent -1 0 3 4.95 1.19 observed but should be systematically absent 10578 Reflections read, of which 7116 rejected -9 =< h =< 9, -9 =< k =< 9, -21 =< l =< 19, Max. 2-theta = 54.94 6 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 0 1 14 97.17 1.48 8 9.61 1 Inconsistent equivalents 252 Unique reflections, of which 0 suppressed R(int) = 0.0246 R(sigma) = 0.0174 Friedel opposites merged Maximum memory for data reduction = 870 / 3932 Special position constraints for Fe1 x = 0.3333 y = 0.1667 z = 0.1667 U13 = 2.0 * U23 U12 = 0.5 * U11 sof = 0.25000 Input constraints retained (at least in part) for sof Special position constraints for S1 x = 0.6667 y = 0.3333 U22 = 1.0 * U11 U23 = 0 U13 = 0 U12 = 0.5 * U11 sof = 0.16667 Input constraints retained (at least in part) for sof Special position constraints for O1 y = 0.5 * x + 0.0000 U13 = 2.0 * U23 U12 = 0.5 * U11 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for O2 y = -1.0 * x + 0.0000 U22 = 1.0 * U11 U13 =-1.0 * U23 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for H2O y = -1.0 * x + 0.0000 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for O3 x = 0.6667 y = 0.3333 U22 = 1.0 * U11 U23 = 0 U13 = 0 U12 = 0.5 * U11 sof = 0.16667 Input constraints retained (at least in part) for sof Special position constraints for O4 x = 0.0000 y = 0.0000 z = 0.0000 U22 = 1.0 * U11 U23 = 0 U13 = 0 U12 = 0.5 * U11 sof = 0.08333 Input constraints retained (at least in part) for sof Least-squares cycle 1 Maximum vector length = 511 Memory required = 975 / 51021 wR2 = 0.0524 before cycle 1 for 252 data and 27 / 27 parameters GooF = S = 1.217; Restrained GooF = 1.217 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0214 * P )^2 + 3.82 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.35652 0.00194 -0.033 OSF 2 0.00492 0.00067 -0.032 EXTI Mean shift/esd = 0.070 Maximum = -0.212 for U33 Fe1 Max. shift = 0.000 A for O3 Max. dU = 0.001 for H2O Least-squares cycle 2 Maximum vector length = 511 Memory required = 975 / 51021 wR2 = 0.0523 before cycle 2 for 252 data and 27 / 27 parameters GooF = S = 1.217; Restrained GooF = 1.217 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0214 * P )^2 + 3.82 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.35642 0.00194 -0.050 OSF 2 0.00491 0.00067 -0.015 EXTI Mean shift/esd = 0.025 Maximum = -0.071 for U33 Fe1 Max. shift = 0.000 A for O3 Max. dU = 0.000 for H2O Least-squares cycle 3 Maximum vector length = 511 Memory required = 975 / 51021 wR2 = 0.0524 before cycle 3 for 252 data and 27 / 27 parameters GooF = S = 1.218; Restrained GooF = 1.218 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0214 * P )^2 + 3.82 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.35642 0.00194 -0.001 OSF 2 0.00491 0.00066 -0.001 EXTI Mean shift/esd = 0.001 Maximum = 0.002 for U11 O4 Max. shift = 0.000 A for O2 Max. dU = 0.000 for H2O Least-squares cycle 4 Maximum vector length = 511 Memory required = 975 / 51021 wR2 = 0.0524 before cycle 4 for 252 data and 27 / 27 parameters GooF = S = 1.218; Restrained GooF = 1.218 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0214 * P )^2 + 3.82 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.35642 0.00194 0.000 OSF 2 0.00491 0.00066 0.000 EXTI Mean shift/esd = 0.000 Maximum = -0.001 for U11 H2O Max. shift = 0.000 A for O3 Max. dU = 0.000 for H2O Least-squares cycle 5 Maximum vector length = 511 Memory required = 975 / 51021 wR2 = 0.0524 before cycle 5 for 252 data and 27 / 27 parameters GooF = S = 1.218; Restrained GooF = 1.218 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0214 * P )^2 + 3.82 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.35642 0.00194 0.000 OSF 2 0.00491 0.00066 0.000 EXTI Mean shift/esd = 0.000 Maximum = 0.000 for z O2 Max. shift = 0.000 A for O2 Max. dU = 0.000 for H2O Least-squares cycle 6 Maximum vector length = 511 Memory required = 975 / 51021 wR2 = 0.0524 before cycle 6 for 252 data and 27 / 27 parameters GooF = S = 1.217; Restrained GooF = 1.217 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0214 * P )^2 + 3.82 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.35642 0.00194 0.000 OSF 2 0.00491 0.00066 0.000 EXTI Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for Fe1 Max. dU = 0.000 for H2O Largest correlation matrix elements 0.777 U22 Fe1 / OSF 0.687 U11 Fe1 / OSF 0.609 U11 S1 / OSF 0.773 U12 O2 / U11 O2 0.681 U33 Fe1 / OSF 0.565 U11 S1 / U22 Fe1 0.742 EXTI / OSF 0.662 U22 Fe1 / U11 Fe1 0.510 U22 Fe1 / EXTI 04src0949_90 in R-3m ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Fe1 0.33333 0.16667 0.16667 0.25000 0.00541 0.00719 0.00545 0.00065 0.00130 0.00271 0.00622 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00030 0.00034 0.00009 0.00017 0.00017 0.00026 S1 0.66667 0.33333 0.02475 0.16670 0.00537 0.00537 0.00180 0.00000 0.00000 0.00268 0.00418 0.00099 0.00000 0.00000 0.00006 0.00000 0.00036 0.00036 0.00048 0.00000 0.00000 0.00018 0.00029 O1 0.44711 0.22355 0.05420 0.50000 0.00501 0.01015 0.00502 0.00023 0.00047 0.00250 0.00730 0.00367 0.00029 0.00015 0.00010 0.00000 0.00091 0.00067 0.00079 0.00032 0.00063 0.00045 0.00043 O2 0.12751 -0.12751 0.13522 0.50000 0.00477 0.00477 0.01885 -0.00358 0.00358 0.00227 0.00952 0.00195 0.00015 0.00015 0.00012 0.00000 0.00065 0.00065 0.00097 0.00040 0.00040 0.00075 0.00042 H2O 0.17484 -0.17488 0.11634 0.50000 0.00357 0.00000 0.00865 O3 0.66667 0.33333 -0.06137 0.16670 0.01157 0.01157 0.00078 0.00000 0.00000 0.00579 0.00797 0.00301 0.00000 0.00000 0.00018 0.00000 0.00100 0.00100 0.00132 0.00000 0.00000 0.00050 0.00066 O4 0.00000 0.00000 0.00000 0.08330 0.02592 0.02592 0.01846 0.00000 0.00000 0.01296 0.02343 0.00000 0.00000 0.00000 0.00000 0.00000 0.00192 0.00192 0.00264 0.00000 0.00000 0.00096 0.00125 Final Structure Factor Calculation for 04src0949_90 in R-3m Total number of l.s. parameters = 27 Maximum vector length = 511 Memory required = 948 / 22995 wR2 = 0.0524 before cycle 7 for 252 data and 0 / 27 parameters GooF = S = 1.218; Restrained GooF = 1.218 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0214 * P )^2 + 3.82 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0197 for 249 Fo > 4sig(Fo) and 0.0201 for all 252 data wR2 = 0.0524, GooF = S = 1.218, Restrained GooF = 1.218 for all data Occupancy sum of asymmetric unit = 1.67 for non-hydrogen and 0.50 for hydrogen atoms Principal mean square atomic displacements U 0.0078 0.0067 0.0041 Fe1 0.0054 0.0054 0.0018 S1 0.0119 0.0055 0.0045 O1 0.0219 0.0047 0.0020 O2 0.0116 0.0116 0.0008 O3 0.0259 0.0259 0.0185 O4 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.033 0.057 0.104 0.137 0.173 0.217 0.271 0.343 0.452 1.000 Number in group 29. 23. 25. 24. 25. 26. 25. 25. 25. 25. GooF 1.360 1.340 0.909 1.132 1.755 0.740 1.140 1.037 0.891 1.508 K 1.133 0.973 0.985 0.983 0.983 0.991 0.993 1.011 1.008 1.004 Resolution(A) 0.77 0.80 0.83 0.88 0.92 0.99 1.08 1.19 1.40 1.82 inf Number in group 26. 25. 26. 24. 25. 26. 25. 25. 25. 25. GooF 0.882 0.784 0.865 0.727 0.760 0.866 1.040 1.202 1.472 2.487 K 0.984 0.985 1.006 1.001 1.009 1.019 1.022 1.017 1.015 0.986 R1 0.021 0.020 0.014 0.015 0.013 0.015 0.017 0.017 0.019 0.034 Recommended weighting scheme: WGHT 0.0205 3.9167 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -3 3 3 1562.68 2044.88 4.35 0.159 1.98 -1 3 2 333.34 209.70 3.39 0.051 2.31 -2 2 5 3972.21 4605.94 3.32 0.238 2.31 0 2 4 19843.58 21873.49 3.10 0.519 2.53 -2 2 2 6001.17 6771.41 2.97 0.289 2.97 0 5 4 98.13 44.45 2.95 0.023 1.21 -2 3 7 1972.34 2318.21 2.88 0.169 1.70 0 3 0 1860.21 1594.67 2.53 0.140 2.11 0 1 20 166.13 252.15 2.36 0.056 0.84 0 3 6 75.68 131.94 2.32 0.040 1.69 -3 6 9 36.74 12.41 2.28 0.012 1.02 0 1 14 766.14 1025.11 2.28 0.112 1.18 -1 4 1 -1.88 13.30 2.20 0.013 1.75 -1 2 6 1222.38 1051.62 2.12 0.114 2.23 -2 3 1 278.27 366.58 2.09 0.067 2.37 0 0 9 52687.83 48409.33 2.08 0.772 1.88 0 6 6 13325.61 12365.86 2.00 0.390 0.99 -1 1 1 2269.97 2562.26 1.98 0.178 5.94 -1 2 12 2159.60 1941.82 1.91 0.155 1.31 -1 1 7 43525.68 41086.30 1.79 0.711 2.25 0 1 2 20013.57 23169.04 1.79 0.534 5.07 0 2 10 85411.61 81172.81 1.73 1.000 1.49 -1 2 9 1657.65 1831.77 1.66 0.150 1.67 0 1 5 2588.00 2386.95 1.54 0.171 2.98 -1 2 3 31161.16 32585.54 1.53 0.634 3.07 -2 4 0 76620.20 79856.94 1.45 0.992 1.83 -3 9 0 2.38 15.34 1.44 0.014 0.80 -3 4 17 27.82 13.47 1.43 0.013 0.86 0 0 15 4793.04 4444.97 1.42 0.234 1.13 -1 4 7 5266.75 5573.81 1.41 0.262 1.42 0 1 8 2233.42 2410.14 1.40 0.172 2.00 -4 5 18 1495.12 1655.53 1.40 0.143 0.78 -7 7 1 111.64 80.13 1.38 0.031 0.90 -3 4 2 9230.87 8800.45 1.36 0.329 1.72 -1 5 6 12.01 3.93 1.35 0.007 1.24 -3 5 10 11.30 3.09 1.34 0.006 1.10 -7 9 2 1163.53 1290.72 1.31 0.126 0.77 0 0 6 41634.70 43969.07 1.30 0.736 2.81 -3 5 16 11.62 2.85 1.29 0.006 0.85 -2 5 8 1417.02 1304.75 1.24 0.127 1.20 -4 6 5 24517.68 23639.94 1.20 0.540 1.13 -1 4 4 9695.70 9310.30 1.16 0.339 1.62 0 3 3 58106.10 56180.55 1.15 0.832 1.98 -2 6 7 2128.24 1994.09 1.15 0.157 1.07 -2 7 6 1036.76 1129.24 1.13 0.118 0.96 -1 8 6 20.75 35.58 1.13 0.021 0.80 -5 7 12 248.31 293.31 1.12 0.060 0.82 -2 7 12 1067.85 1162.30 1.12 0.120 0.82 -1 5 9 456.34 403.36 1.11 0.070 1.11 -1 5 18 2067.81 2220.09 1.11 0.165 0.78 Bond lengths and angles Fe1 - Distance Angles O2_$6 1.9865 (0.0008) O2_$5 1.9865 (0.0008) 180.00 O2 1.9865 (0.0008) 90.35 (0.11) 89.65 (0.11) O2_$2 1.9865 (0.0008) 89.65 (0.11) 90.35 (0.11) 180.00 O1 2.0311 (0.0017) 90.95 (0.06) 89.06 (0.06) 89.06 (0.06) 90.95 (0.06) O1_$2 2.0311 (0.0017) 89.06 (0.06) 90.94 (0.06) 90.94 (0.06) 89.05 (0.06) 180.00 Fe1 - O2_$6 O2_$5 O2 O2_$2 O1 S1 - Distance Angles O3 1.4538 (0.0032) O1_$3 1.4783 (0.0018) 109.65 (0.07) O1_$4 1.4783 (0.0018) 109.65 (0.07) 109.29 (0.08) O1 1.4783 (0.0018) 109.65 (0.07) 109.29 (0.08) 109.29 (0.08) S1 - O3 O1_$3 O1_$4 O1 - Distance Angles S1 1.4783 (0.0018) Fe1 2.0311 (0.0017) 130.45 (0.11) O1 - S1 O2 - Distance Angles Fe1_$1 1.9865 (0.0008) Fe1 1.9865 (0.0008) 134.27 (0.10) O2 - Fe1_$1 O3 - Distance Angles S1 1.4538 (0.0032) O3 - FMAP and GRID set by program FMAP 2 3 19 GRID -1.042 -2 -2 1.042 2 2 R1 = 0.0196 for 252 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.51 at 0.3333 0.6667 0.1667 [ 1.78 A from O3 ] Deepest hole -0.50 at 0.6107 0.2215 0.0068 [ 0.77 A from S1 ] Mean = 0.00, Rms deviation from mean = 0.11 e/A^3, Highest memory used = 1066 / 13046 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.6667 0.3333 -0.1667 0.08333 0.05 0.51 1.78 O3 2.18 H2O 2.66 O2 3.23 S1 Q2 1 0.5473 0.2737 0.0429 0.50000 0.05 0.37 0.66 O1 0.82 S1 1.90 O1 1.92 O3 Q3 1 0.3223 0.1612 -0.0238 0.50000 0.05 0.30 1.54 O1 1.57 H2O 1.93 O2 2.08 O4 Q4 1 0.0726 0.1452 0.0407 0.50000 0.05 0.29 1.15 O4 1.74 O2 1.82 H2O 2.50 O1 Q5 1 0.0354 -0.1541 0.1453 1.00000 0.05 0.24 0.62 O2 1.21 H2O 1.45 FE1 2.24 O2 Q6 1 0.1172 -0.1172 0.0950 0.50000 0.05 0.24 0.69 O2 0.82 H2O 2.19 O4 2.24 FE1 Q7 1 -0.1499 0.0000 0.0000 0.50000 0.05 0.23 1.10 O4 2.17 O1 2.40 H2O 2.44 O2 Q8 1 0.2238 -0.2238 0.1004 0.50000 0.05 0.21 0.68 H2O 1.35 O2 1.54 O3 2.53 S1 Q9 1 0.0000 0.0000 0.0695 0.16667 0.05 0.20 1.17 O4 1.96 O2 2.35 H2O 2.68 FE1 Q10 1 0.2238 -0.0367 0.0487 1.00000 0.05 0.19 1.45 H2O 1.61 O2 1.79 O1 1.97 O4 Shortest distances between peaks (including symmetry equivalents) 5 5 0.87 4 7 0.88 3 10 0.89 5 6 1.00 4 10 1.01 4 9 1.04 6 10 1.05 4 6 1.08 7 10 1.09 7 7 1.10 3 4 1.16 3 7 1.29 2 2 1.31 3 6 1.32 6 8 1.35 10 10 1.37 3 8 1.52 6 9 1.55 4 7 1.59 4 4 1.59 7 9 1.61 8 10 1.62 7 10 1.64 5 5 1.65 4 4 1.65 5 10 1.71 10 10 1.71 3 10 1.75 6 7 1.78 1 8 1.78 5 9 1.81 2 3 1.82 9 10 1.82 4 5 1.84 5 8 1.85 7 10 1.89 7 7 1.90 4 10 1.93 5 10 2.03 4 7 2.07 4 9 2.08 3 4 2.08 4 10 2.12 4 8 2.16 10 10 2.18 3 9 2.18 7 7 2.19 3 3 2.20 5 5 2.21 3 5 2.26 5 6 2.29 4 6 2.29 4 4 2.30 2 10 2.32 9 9 2.35 3 7 2.35 5 5 2.38 8 8 2.41 4 10 2.43 10 10 2.43 6 7 2.45 4 5 2.45 5 7 2.47 2 10 2.48 2 8 2.50 5 5 2.52 5 10 2.55 7 10 2.57 6 6 2.57 3 9 2.58 4 10 2.58 6 10 2.59 2 5 2.59 7 8 2.59 4 6 2.63 8 8 2.63 3 4 2.64 5 7 2.65 6 10 2.66 2 7 2.68 9 10 2.68 3 6 2.71 4 5 2.72 5 6 2.73 7 10 2.73 2 5 2.80 5 7 2.81 3 10 2.81 5 8 2.87 2 3 2.87 8 9 2.88 5 5 2.90 2 4 2.91 3 10 2.92 6 7 2.97 5 10 2.99 5 6 2.99 7 10 2.99 1 6 3.00 Time profile in seconds ----------------------- 0.06: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 0.53: Read intensity data, sort/merge etc. 0.02: Set up constraints 0.00: OSF, H-atoms from difference map 0.02: Set up l.s. refinement 0.00: Generate idealized H-atoms 0.03: Structure factors and derivatives 0.00: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.00: Apply other restraints 0.02: Solve l.s. equations 0.00: Generate HTAB table 0.00: Other dependent quantities, CIF, tables 0.00: Analysis of variance 0.00: Merge reflections for Fourier and .fcf 0.03: Fourier summations 0.02: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04src0949_90 finished at 13:36:53 Total CPU time: 0.7 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++