Gaussian 09 GINC-KIMIK2035 CBGUSER 000139120 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0965 0 1 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3,4.1,5.3/rA:11S3O1CC3C3HHHHHH/rB:s1;s1;s1;s4;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14978.inp" -scrdir="/scratch/" chk=000139120.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139120 1 2 3 4 5 6 7 8 9 10 11 32 16 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 3 3 3 4 4 5 5 2 3 4 6 7 8 5 9 10 11 1.4996 1.8073 1.7848 1.093 1.0928 1.0927 1.3366 1.0852 1.0853 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 1 1 1 6 6 7 1 1 5 4 4 10 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 3 4 4 6 7 8 7 8 8 5 9 9 10 11 11 108.145 105.7376 96.8977 110.1224 108.5267 109.6439 109.2382 110.112 109.1677 118.5836 122.2543 119.158 119.8761 122.9384 117.1848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 2 4 4 4 2 2 3 3 1 1 9 9 1 1 1 1 1 1 1 1 1 1 4 4 4 4 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 7 8 6 7 8 5 9 5 9 10 11 10 11 52.3094 -67.2206 173.6164 -56.7867 -176.3166 64.5204 38.9046 -141.8362 150.0048 -30.736 179.6818 -0.001 0.3992 -179.2837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 49 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1081 NPrTT= 5172 LenC2= 1069 LenP2D= 3891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 3.34D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00843 0.02005 0.03230 0.04504 0.06514 0.07467 0.08298 0.09792 0.12381 0.14692 0.15102 0.16024 0.16038 0.16206 0.18104 0.21803 0.23080 0.26072 0.34445 0.34511 0.34557 0.35219 0.35383 0.35764 0.58378 0.61383 RFO step: Lambda=-5.18347130D-07. 1 2 0.00086530 0.00000055 0.00000056 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3.16522 3.65149 3.61903 2.07688 2.07776 2.08053 2.54119 2.06790 2.06932 2.08308 1.81199 1.80474 1.67186 1.84891 1.84468 1.91147 1.94672 1.95897 1.94661 2.02152 2.00904 2.25062 2.13024 2.06669 2.08625 0.82920 -1.23860 2.94548 -1.00969 -3.07748 1.10659 0.08958 -3.11388 1.93478 -1.26868 3.10024 -0.04200 0.03070 -3.11154 0.00018 -0.00011 0.00023 0.00000 0.00002 0.00001 -0.00021 0.00002 0.00003 -0.00008 0.00010 -0.00004 -0.00013 0.00011 0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00005 0.00009 -0.00001 0.00009 -0.00009 -0.00003 -0.00004 -0.00001 0.00003 0.00002 0.00005 -0.00004 -0.00003 0.00002 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 -0.00013 -0.00044 0.00053 0.00006 0.00010 0.00004 0.00001 0.00012 0.00006 -0.00004 0.00011 0.00009 0.00006 0.00040 0.00015 0.00020 -0.00029 -0.00018 -0.00021 0.00030 -0.00015 -0.00006 -0.00010 0.00032 -0.00022 0.00009 0.00017 0.00022 -0.00004 0.00004 0.00009 0.00015 0.00149 0.00030 0.00163 0.00084 0.00020 -0.00071 -0.00136 0.00036 -0.00070 0.00124 0.00001 0.00005 0.00005 -0.00035 0.00003 0.00008 -0.00015 0.00032 -0.00052 -0.00057 0.00059 -0.00001 0.00009 -0.00025 -0.00011 -0.00025 -0.00056 -0.00029 0.00083 0.00005 0.00031 -0.00036 0.00047 0.00048 0.00073 0.00112 0.00112 0.00138 -0.00035 -0.00058 -0.00026 -0.00049 -0.00165 -0.00042 -0.00133 -0.00010 0.00024 -0.00114 0.00177 0.00008 0.00015 0.00010 -0.00035 0.00014 0.00014 -0.00019 0.00043 -0.00043 -0.00051 0.00099 0.00014 0.00029 -0.00054 -0.00029 -0.00046 -0.00026 -0.00044 0.00077 -0.00005 0.00062 -0.00058 0.00056 0.00064 0.00095 0.00108 0.00116 0.00147 -0.00020 0.00091 0.00004 0.00114 -0.00080 -0.00022 -0.00204 -0.00146 3.16545 3.65035 3.62081 2.07696 2.07792 2.08063 2.54085 2.06805 2.06946 2.08289 1.81242 1.80431 1.67134 1.84989 1.84482 1.91176 1.94618 1.95867 1.94615 2.02126 2.00860 2.25139 2.13019 2.06731 2.08568 0.82976 -1.23796 2.94643 -1.00861 -3.07632 1.10806 0.08938 -3.11297 1.93481 -1.26754 3.09944 -0.04222 0.02866 -3.11299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000078 0.002354 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.845970e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 3 3 3 4 4 5 5 2 3 4 6 7 8 5 9 10 11 1.675 1.9323 1.9151 1.099 1.0995 1.101 1.3447 1.0943 1.095 1.1023 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 1 1 1 6 6 7 1 1 5 4 4 10 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 3 4 4 6 7 8 7 8 8 5 9 9 10 11 11 103.8193 103.4037 95.7903 105.9345 105.6922 109.5189 111.5387 112.2406 111.5325 115.8247 115.1094 128.9509 122.0538 118.4126 119.5336 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 2 2 4 4 4 2 2 3 3 1 1 9 1 1 1 1 1 1 1 1 1 1 4 4 4 3 3 3 3 3 3 4 4 4 4 5 5 5 6 7 8 6 7 8 5 9 5 9 10 11 10 47.5096 -70.9665 168.7636 -57.8507 -176.3269 63.4032 5.1323 -178.4124 110.8545 -72.6902 177.6309 -2.4062 1.759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3,4.1,5.3/rA:11S3O1CC3C3HHHHHH/rB:s1;s1;s1;s4;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.499634 0.000000 1.807278 2.683882 0.000000 1.784805 2.624188 2.688226 0.000000 2.693468 2.973061 3.901413 1.336608 0.000000 2.412464 2.884414 1.092980 2.819464 3.895688 0.000000 2.390736 2.972116 1.092819 3.672766 4.818733 1.782127 0.000000 2.405828 3.603189 1.092700 2.887373 4.214903 1.791629 1.781120 0.000000 2.535875 3.561710 2.809341 1.085236 2.092299 2.851508 3.886766 2.648397 0.000000 3.708184 4.021448 4.719465 2.099869 1.085263 4.596026 5.709647 4.898366 2.405972 0.000000 2.856851 2.680184 4.343528 2.130598 1.084621 4.388801 5.105016 4.836859 3.078884 1.851956 0.000000 6.8863159 3.3866899 2.5539093 -7.80013 -5.82087 -5.81841 -5.81044 -0.96364 -0.75195 -0.70358 -0.60174 -0.51568 -0.46287 -0.42115 -0.41513 -0.38050 -0.37336 -0.34392 -0.32863 -0.26098 -0.21566 -0.17700 -0.05671 0.01231 0.03652 0.04967 0.08902 0.12629 0.14004 0.15875 0.17075 0.20224 0.23153 0.23922 0.25480 0.28163 0.29590 0.30658 0.35350 0.38067 0.44487 0.47563 0.53709 0.54636 0.59079 0.62941 0.67255 0.75241 0.77331 0.84212 0.85184 0.88613 1.02746 1.05652 1.07035 1.10680 1.15709 1.29261 1.48216 5.05064 5.10589 5.16386 7.36407 22.35675 22.54208 22.66236 41.49789 191.61653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.19623 -18.70939 -9.92633 -9.91897 -9.91660 -7.80013 -5.82087 -5.81841 -5.81044 -0.96364 -0.75195 -0.70358 -0.60174 -0.51568 -0.46287 -0.42115 -0.41513 -0.38050 -0.37336 -0.34392 -0.32863 -0.26098 -0.21566 -0.17700 -0.05671 0.01231 0.03652 0.04967 0.08902 0.12629 0.14004 0.15875 0.17075 0.20224 0.23153 0.23922 0.25480 0.28163 0.29590 0.30658 0.35350 0.38067 0.44487 0.47563 0.53709 0.54636 0.59079 0.62941 0.67255 0.75241 0.77331 0.84212 0.85184 0.88613 1.02746 1.05652 1.07035 1.10680 1.15709 1.29261 1.48216 5.05064 5.10589 5.16386 7.36407 22.35675 22.54208 22.66236 41.49789 191.61653 0.39616 0.00000 0.00000 0.00000 0.00000 -0.11459 -0.00028 -0.00003 -0.00210 0.02083 0.01213 0.00761 0.01565 0.01302 0.00508 0.00387 0.00152 -0.00710 0.00424 -0.00249 -0.00125 -0.00279 0.00019 -0.00700 0.00441 -0.00071 -0.01027 0.01486 0.00064 0.00266 -0.00129 -0.00091 -0.00403 -0.00361 0.00172 -0.00045 -0.00626 0.00182 -0.00683 -0.00249 0.00213 0.00120 0.00975 -0.01320 -0.00150 -0.00112 -0.00319 -0.00305 -0.00399 -0.00168 -0.00693 -0.01473 -0.00101 0.00710 -0.00634 0.00421 -0.01064 -0.00279 0.00161 -0.00528 -0.00688 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0.04256 0.01812 -0.01411 -0.00159 -0.06558 0.06915 0.01032 0.00439 0.01558 0.01812 0.02545 0.00774 0.03477 0.06813 0.00033 -0.03106 0.03154 -0.02255 0.05081 0.01890 -0.01248 0.02973 0.05420 -0.07340 -0.02364 0.04028 -2.54605 0.01858 0.01224 -0.00251 0.02050 -1.32485 -0.00475 0.00042 0.00036 0.00031 0.00025 0.57007 0.00104 0.00016 0.01029 -0.22351 -0.12842 -0.08146 -0.16920 -0.14148 -0.05516 -0.04446 -0.01538 0.08033 -0.04838 0.02839 0.00740 0.02738 -0.00261 0.06782 -0.04438 0.00595 0.10798 -0.16052 -0.02286 -0.04770 0.00959 0.01647 0.04822 0.04890 -0.02106 0.00863 0.09573 -0.02827 0.10547 0.02935 -0.03004 -0.03811 -0.13500 0.25024 0.02237 0.02781 0.06729 0.05379 0.06428 0.03789 0.14593 0.33292 0.04002 -0.16821 0.14091 -0.08877 0.24414 0.04560 -0.02111 0.11092 0.10038 0.04247 0.01820 -0.03249 3.07714 -0.03087 -0.01935 0.00219 -0.03558 0.90212 0.00222 -0.00099 -0.00082 -0.00091 -0.00076 0.05631 0.00102 -0.00012 -0.00186 0.41765 0.22226 0.15451 0.32602 0.28314 0.10852 0.09529 0.03227 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-1.26926 -0.73648 -0.06352 0.36891 1.39698 0.19782 -0.89103 0.27497 -0.41527 -0.67174 -0.51845 -0.55374 0.41726 -0.18016 -0.04429 2.52214 -3.12708 -0.46883 -0.02182 -0.02364 -0.10610 -0.33044 -0.04789 -0.00736 -0.04404 0.01415 -0.06562 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74107 1.22730 0.97784 1.00580 1.14211 0.69218 1.79518 1.79432 1.80710 0.20972 0.20991 0.20818 0.68234 0.66500 0.82971 0.37597 0.17416 0.63548 1.13261 0.85914 0.95526 1.05472 1.20302 0.97957 1.19050 0.51553 0.33906 0.47698 1.17417 0.81426 0.72815 0.78736 0.91171 0.91113 0.93855 0.19994 0.16633 0.22322 1.17442 0.81413 0.76822 0.52037 0.90205 0.94053 0.79151 0.02107 0.14674 0.25845 1.17445 0.81429 0.76244 0.55654 0.92190 0.96200 0.73209 0.10868 0.21357 0.23693 0.50429 0.21342 0.50636 0.21883 0.50669 0.25152 0.51046 0.23788 0.51470 0.25295 0.51038 0.21755 -0.2353 4.2151 0.5408 4.2561 -31.8493 -41.3192 -39.6990 3.0278 0.9579 -1.7437 5.7732 -3.6967 -2.0765 3.0278 0.9579 -1.7437 -15.5064 10.7908 -9.1227 -9.7212 0.2740 -4.5234 -2.6181 -1.0143 -0.3518 0.6449 -387.6084 -203.9550 -78.3472 -10.1777 6.2538 0.5160 3.9706 -7.2440 3.0668 -102.6509 -90.2654 -46.2608 -1.5928 1.4200 -1.1100 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3,4.1,5.3/rA:11S3O1CC3C3HHHHHH/rB:s1;s1;s1;s4;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.674962 0.000000 1.932285 2.843478 0.000000 1.915110 2.821404 2.854479 0.000000 2.778435 2.922095 3.753038 1.344742 0.000000 2.471367 2.894589 1.099037 2.914725 3.477993 0.000000 2.468176 3.091690 1.099505 3.827081 4.675463 1.817711 0.000000 2.523383 3.784750 1.100971 3.025482 4.128885 1.826469 1.819243 0.000000 2.577539 3.811126 3.189295 1.094287 2.203626 3.392679 4.206031 2.963662 0.000000 3.827341 3.992078 4.662534 2.137857 1.095036 4.298878 5.646427 4.901291 2.615102 0.000000 2.807287 2.299210 3.882412 2.105725 1.102319 3.527612 4.631144 4.515689 3.138915 1.898481 0.000000 5.5317729 3.2551783 2.5320858 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1081 NPrTT= 5172 LenC2= 1064 LenP2D= 3840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 4.33D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -590.433562480651 -590.039634179802 0.393928300849 -590.534936700115 -0.495302520313 -590.604818438018 -0.069881737903 -590.722103935682 -0.117285497664 -590.722296652217 -0.000192716536 -590.722520337513 -0.000223685296 -590.722566918791 -0.000046581278 -590.722570679318 -0.000003760528 -590.722638275780 -0.000067596462 -590.722638272865 0.000000002916 -590.722638229042 0.000000043822 -590.722638308329 -0.000000079287 -590.722638310239 -0.000000001910 -590.722638310459 -0.000000000220 -590.722638310465 -0.000000000006 -590.722638310463 0.000000000003 -590.722638310 17 5.895985483199e+02 -1.864429534050e+03 4.499506331749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.25743453e-02 1.65833527e+00 2.12777616e-01 1 2 3 4 5 6 7 8 9 10 11 16 8 6 6 6 1 1 1 1 1 1 0.010508188 0.088857431 0.101260068 -0.001643412 -0.134399503 -0.072092588 0.023832160 0.022589229 -0.017229076 -0.026535908 0.022055147 -0.007546985 -0.011135470 -0.004138378 -0.002281361 -0.001478704 -0.000320541 -0.005826281 0.003753730 -0.003071884 0.001588649 0.000378618 0.005938543 0.002362747 0.007625155 0.008227835 0.002536119 -0.006702401 0.002497025 -0.001572748 0.001398044 -0.008234903 -0.001198545 0.134399503 0.036784498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.760110262688 -590.760125730143 -0.000015467454 -590.760123448533 0.000002281610 -590.760126006522 -0.000002557989 -590.760126093363 -0.000000086841 -590.760126103671 -0.000000010308 -590.760126103855 -0.000000000184 -590.760126103870 -0.000000000015 -590.760126103874 -0.000000000004 -590.760126104 9 5.887553757232e+02 -1.842012549013e+03 4.394366686666e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.190814 -18.725305 -9.940756 -9.931149 -9.919235 -7.787575 -5.807993 -5.806529 -5.800179 -0.877903 -0.729250 -0.688400 -0.600951 -0.517376 -0.444286 -0.412644 -0.402047 -0.382210 -0.374072 -0.330489 -0.312944 -0.259917 -0.203025 -0.183034 -0.060106 -0.021002 -0.012308 -0.008184 0.088752 0.118576 0.131604 0.150807 0.158274 0.201914 0.227441 0.242341 0.249210 0.266259 0.291321 0.307743 0.333326 0.373039 0.430999 0.458906 0.515513 0.558492 0.588071 0.624350 0.695739 0.737748 0.789837 0.821635 0.839060 0.913731 1.022854 1.048241 1.072741 1.095685 1.141787 1.277254 1.438291 5.065217 5.094337 5.109918 7.351973 22.350226 22.520748 22.647939 41.435430 191.587562 121.096746 29.121619 15.955946 15.955339 15.956871 18.398799 17.462639 17.465994 17.474467 2.562866 1.927325 1.679289 1.975165 1.629694 1.171694 1.236334 1.066037 1.205429 1.714672 1.720452 1.958543 1.219972 2.155433 2.266363 1.443841 2.479338 2.166532 2.432176 1.102880 1.181758 1.236083 1.138884 1.110399 0.806241 1.297419 1.285639 1.450504 1.441860 1.511404 1.423666 1.482491 1.582214 1.301557 2.507375 2.572738 2.864553 2.666804 2.582920 2.608415 2.644530 2.815588 2.993494 2.870885 3.217201 2.684836 2.566599 2.617787 2.858091 2.648090 2.902264 4.682585 13.855372 13.854860 13.867984 29.712023 57.390455 57.394559 57.403011 105.858911 495.235967 5.887553757232D+02 PT206.200S 2017-07-12T07:56:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O C C C H H H H H H 0.826597 -0.706389 -0.854822 -0.337487 -0.482881 0.282291 0.274817 0.241795 0.251661 0.232350 0.272067 0.00000 -7.78758 -5.80799 -5.80653 -5.80018 -0.87790 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1.79267 1.80311 0.21064 0.21026 0.20965 0.66092 0.63933 0.76378 0.45346 0.26856 0.66333 1.13287 0.85900 0.97359 1.03443 1.21076 0.84617 1.19352 0.53146 0.33571 0.51476 1.17434 0.81429 0.73017 0.79746 0.89236 0.90940 0.87598 0.21258 0.18311 0.21037 1.17456 0.81414 0.76003 0.57566 0.82995 0.90276 0.81835 0.09233 0.16100 0.23932 1.17448 0.81433 0.76377 0.55909 0.89317 0.95285 0.75403 0.13262 0.19685 0.19477 0.50157 0.20846 0.50479 0.22187 0.50443 0.25419 0.50628 0.23824 0.50768 0.25624 0.49441 0.21751 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O C C C H H H H H H 0.652074 -0.632280 -0.800069 -0.368105 -0.435965 0.289972 0.273345 0.241388 0.255476 0.236080 0.288083 0.00000 -2.13427126e-02 1.72794077e+00 -6.89954073e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0542 4.3920 -0.1754 4.3958 -32.4901 -41.6516 -38.7350 2.2183 0.9511 1.4403 5.1355 -4.0261 -1.1094 2.2183 0.9511 1.4403 -13.3785 7.6006 -23.9434 -8.3518 0.4291 -11.6897 -3.8849 -2.9461 -6.4477 -0.8865 -374.1175 -214.1460 -121.0193 -8.3309 2.9099 4.5183 17.2002 -13.1965 7.2800 -102.8097 -93.2216 -55.2962 2.2972 -4.0991 -0.6209 0 -590.7601261 6.857E-9 1.423E-4 3.8180933,-2.9932785,-0.8248148,1.6492444,0.7071508,1.0708278 C01 [X(C3H6O1S1)] -0.0213427 1.7279408 -0.0689954 @ 0.000376402 0.000081596 0.000104247 -0.000075779 -0.000167220 -0.000058484 -0.000210052 -0.000056993 0.000077546 -0.000468311 0.000009616 -0.000187237 0.000347165 0.000014367 0.000108906 0.000051313 0.000041059 -0.000024213 0.000028387 0.000003598 -0.000016751 0.000010569 0.000013962 0.000016482 0.000077481 0.000023010 0.000009538 -0.000051106 -0.000034887 0.000013153 -0.000086069 0.000071891 -0.000043188 84.0965 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3,4.1,5.3/rA:11S3O1CC3C3HHHHHH/rB:s1;s1;s1;s4;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000139120 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H6OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 84.0965 0 1 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3,4.1,5.3/rA:11S3O1CC3C3HHHHHH/rB:s1;s1;s1;s4;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1213.inp" -scrdir="/scratch/" chk=000139120-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139120 1 2 3 4 5 6 7 8 9 10 11 32 16 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000368 0.000128 0.011557 0.004021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.448138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 223.0603690537 70 156 70 24 24 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3,4.1,5.3/rA:11S3O1CC3C3HHHHHH/rB:s1;s1;s1;s4;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.674962 0.000000 1.932285 2.843477 0.000000 1.915111 2.821404 2.854480 0.000000 2.778435 2.922095 3.753038 1.344741 0.000000 2.471367 2.894588 1.099037 2.914725 3.477992 0.000000 2.468176 3.091690 1.099505 3.827081 4.675463 1.817711 0.000000 2.523383 3.784750 1.100972 3.025482 4.128885 1.826470 1.819243 0.000000 2.577539 3.811126 3.189296 1.094287 2.203626 3.392679 4.206032 2.963662 0.000000 3.827342 3.992078 4.662535 2.137858 1.095038 4.298878 5.646428 4.901291 2.615102 0.000000 2.807287 2.299210 3.882412 2.105725 1.102318 3.527611 4.631144 4.515689 3.138914 1.898482 0.000000 C3H6OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:5,3,4,2,1/CRV:1.3,3.3,4.1,5.3/rA:11S3O1CC3C3HHHHHH/rB:s1;s1;s1;s4;s3;s3;s3;s4;s5;s5;/rC:;;;;;;;;;;; 5.5317734 3.2551777 2.5320858 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1081 NPrTT= 5172 LenC2= 1064 LenP2D= 3840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 4.33D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -590.435738288768 -589.462054737020 0.973683551747 -590.325504213544 -0.863449476524 -590.596616818540 -0.271112604996 -590.754164088293 -0.157547269753 -590.757585274635 -0.003421186341 -590.760049892456 -0.002464617822 -590.760144561583 -0.000094669127 -590.760156553423 -0.000011991839 -590.760158066267 -0.000001512844 -590.760097892525 0.000060173742 -590.760097940955 -0.000000048430 -590.760097928653 0.000000012302 -590.760097942201 -0.000000013548 -590.760097943132 -0.000000000931 -590.760097943313 -0.000000000181 -590.760097943327 -0.000000000013 -590.760097943329 -0.000000000003 -590.760097943 18 5.887554321619e+02 -1.842012564730e+03 4.394366655713e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013379. IVT= 34228 IEndB= 34228 NGot= 402653184 MDV= 399530102 LenX= 399530102 LenY= 399524761 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402653000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3980881. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.07D-15 2.78D-09 XBig12= 1.34D+02 6.06D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.07D-15 2.78D-09 XBig12= 9.52D+01 2.89D+00. 33 vectors produced by pass 2 Test12= 3.07D-15 2.78D-09 XBig12= 7.89D-01 2.61D-01. 33 vectors produced by pass 3 Test12= 3.07D-15 2.78D-09 XBig12= 1.92D-04 2.54D-03. 17 vectors produced by pass 4 Test12= 3.07D-15 2.78D-09 XBig12= 1.08D-08 2.54D-05. 3 vectors produced by pass 5 Test12= 3.07D-15 2.78D-09 XBig12= 1.20D-12 2.22D-07. 1 vectors produced by pass 6 Test12= 3.07D-15 2.78D-09 XBig12= 2.72D-16 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 153 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.671 -3.626 57.336 -2.544 5.045 37.806 123.681 -12.594 140.452 -10.698 24.055 68.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT99.200S 2017-07-12T07:57:13.000+02:00 -88.19082 -18.72530 -9.94075 -9.93115 -9.91923 -7.78758 -5.80800 -5.80653 -5.80018 -0.87790 -0.72925 -0.68840 -0.60095 -0.51738 -0.44428 -0.41264 -0.40204 -0.38221 -0.37407 -0.33049 -0.31294 -0.25991 -0.20303 -0.18303 -0.06010 -0.02100 -0.01231 -0.00818 0.08875 0.11858 0.13160 0.15081 0.15827 0.20192 0.22744 0.24233 0.24921 0.26627 0.29133 0.30774 0.33332 0.37303 0.43096 0.45886 0.51551 0.55848 0.58807 0.62433 0.69572 0.73775 0.78984 0.82164 0.83906 0.91373 1.02286 1.04824 1.07274 1.09569 1.14179 1.27724 1.43829 5.06523 5.09433 5.10992 7.35198 22.35023 22.52076 22.64795 41.43543 191.58756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O C C C H H H H H H 0.652107 -0.632289 -0.800063 -0.368084 -0.436026 0.289960 0.273342 0.241386 0.255476 0.236088 0.288104 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 S O C C C 0.652107 -0.632289 0.004625 -0.112608 0.088165 0.00000 -2.09987573e-02 -1.71892535e+00 -1.89205122e-01 7.16711170e+01 -3.62632499e+00 5.73359535e+01 -2.54376553e+00 5.04470506e+00 3.78064291e+01 -18.1530 -9.6361 -0.0030 -0.0016 -0.0013 9.3616 130.2195 147.3855 208.8664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 130.2167 147.3405 208.8649 238.9473 292.3419 448.9466 495.8012 547.3431 615.7528 789.0795 923.9716 939.2988 954.9521 965.3061 997.4926 1198.2263 1300.9305 1357.9661 1415.2490 1431.0714 1604.0903 3015.4777 3051.0778 3155.1537 3163.2234 3168.4767 3200.1563 2.7840 1.0392 2.9036 3.8770 3.2626 4.1136 4.6714 5.3060 1.5376 12.9615 1.1648 1.2121 1.2424 1.3162 1.2025 1.3159 1.1400 1.1447 1.0527 1.0568 4.8413 1.0256 1.0618 1.1052 1.0980 1.1071 1.1135 0.0278 0.0133 0.0746 0.1304 0.1643 0.4885 0.6766 0.9366 0.3435 4.7550 0.5859 0.6301 0.6675 0.7226 0.7049 1.1131 1.1368 1.2438 1.2423 1.2752 7.3395 5.4949 5.8239 6.4825 6.4730 6.5486 6.7189 0.8678 0.2461 3.6200 9.3021 4.2908 1.6133 5.5368 7.1699 47.6435 31.5574 5.9236 11.3827 15.0154 8.3263 97.9605 16.3051 4.4822 26.5460 12.3464 14.9593 15.9165 9.4491 5.9275 5.2508 5.8182 4.8125 2.1338 16 8 6 6 6 1 1 1 1 1 1 -0.03 -0.03 0.05 -0.01 -0.03 0.05 0.19 0.01 -0.12 0.01 -0.04 0.15 -0.13 0.12 -0.19 0.34 -0.07 -0.04 0.15 0.09 -0.25 0.21 0.03 -0.18 0.10 -0.17 0.40 -0.15 0.14 -0.24 -0.23 0.23 -0.39 0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.03 0.02 -0.27 -0.48 -0.12 -0.16 0.35 0.43 0.48 0.14 -0.31 -0.04 0.00 0.01 0.00 0.06 0.04 0.05 0.03 0.01 0.00 0.08 0.03 0.10 0.15 -0.09 -0.13 -0.15 -0.04 0.11 -0.02 0.13 -0.08 -0.13 -0.03 -0.19 -0.34 -0.07 -0.09 -0.24 0.12 -0.18 -0.07 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