Gaussian 09 GINC-KIMIK2021 CBGUSER 000244461 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.19099999999986 0 1 AuxInfo=1/0/N:16,17,12,13,8,9,10,11,6,7,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:39SOOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2;s3;s10;s11;s2s4s8;s3s5s9;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27968.inp" -scrdir="/scratch/" chk=000244461.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000244461 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 6 7 10 14 11 15 14 15 8 18 19 9 20 21 14 22 23 15 24 25 12 26 27 13 28 29 16 30 31 17 32 33 34 35 36 37 38 39 1.8232 1.8232 1.4698 1.3739 1.4698 1.3739 1.2082 1.2082 1.519 1.1078 1.1079 1.519 1.1078 1.1079 1.5061 1.1159 1.1158 1.5061 1.1159 1.1158 1.5252 1.1026 1.1026 1.5252 1.1026 1.1026 1.5238 1.1094 1.1094 1.5238 1.1094 1.1094 1.0968 1.0972 1.0968 1.0968 1.0972 1.0968 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|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|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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 10 11 1 1 1 8 8 18 1 1 1 9 9 20 6 6 6 14 14 22 7 7 7 15 15 24 2 2 2 12 12 26 3 3 3 13 13 28 10 10 10 16 16 30 11 11 11 17 17 32 2 2 4 3 3 5 12 12 12 34 34 35 13 13 13 37 37 38 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 14 15 8 18 19 18 19 19 9 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 4 8 8 5 9 9 34 35 36 35 36 36 37 38 39 38 39 39 101.7263 117.0503 117.0503 105.9561 110.7029 110.7281 111.4762 111.4558 106.594 105.9561 110.7029 110.7275 111.4761 111.4559 106.5945 110.6678 111.5912 111.5995 109.035 109.1267 104.6167 110.6678 111.5912 111.5994 109.0354 109.1264 104.6167 103.3492 107.8651 107.8705 113.7215 113.7219 109.8035 103.3492 107.865 107.8707 113.7214 113.7219 109.8036 110.7747 109.6978 109.6958 110.6274 110.6274 105.2759 110.7747 109.6979 109.6958 110.6274 110.6273 105.2759 121.9134 108.3898 129.6968 121.9134 108.3897 129.6969 111.8928 110.9167 111.8938 107.1827 107.5171 107.1816 111.8929 110.9167 111.8938 107.1828 107.5171 107.1815 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|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|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|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|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 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 7 7 7 6 6 6 14 14 14 10 10 15 15 15 11 11 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 6 6 22 22 23 23 7 7 24 24 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 7 7 7 10 10 10 14 14 11 11 11 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 18 19 9 20 21 12 26 27 4 8 13 28 29 5 9 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 2 4 2 4 2 4 3 5 3 5 3 5 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 179.7367 -59.2574 58.7412 179.7417 -59.2525 58.7465 -179.9398 59.3368 -59.2133 0.0419 -179.9263 -179.9377 59.339 -59.2112 0.0425 -179.9275 -179.6995 -58.087 58.5654 59.7958 -178.5918 -61.9394 -59.1756 62.4368 179.0892 -179.7015 -58.0886 58.5637 59.7938 -178.5933 -61.941 -59.1783 62.4346 179.0869 -178.939 1.0962 57.9551 -122.0098 -55.7605 124.2746 -178.9443 1.0889 57.9495 -122.0174 -55.7661 124.267 -179.9529 57.6341 -57.5412 -63.2948 174.2921 59.1169 63.3823 -59.0307 -174.206 -179.9513 57.6357 -57.5396 -63.2933 174.2936 59.1183 63.3838 -59.0293 -174.2046 60.4111 -179.9568 -60.3255 -177.7191 -58.087 61.5443 -61.4561 58.176 177.8073 60.4105 -179.9573 -60.3261 -177.7196 -58.0874 61.5438 -61.4568 58.1755 177.8067 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|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|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|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|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|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-06 199 234 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 39 39 39 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= 11325 NPrTT= 55700 LenC2= 7942 LenP2D= 24580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.57D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00231 0.00431 0.00432 0.00450 0.00451 0.00507 0.00515 0.00634 0.00685 0.00734 0.00769 0.01004 0.02037 0.02039 0.03726 0.03730 0.03844 0.04216 0.04399 0.04615 0.04923 0.04990 0.05167 0.05174 0.05278 0.05302 0.05347 0.05386 0.05513 0.05515 0.05517 0.05593 0.05593 0.05647 0.05715 0.08069 0.08138 0.09395 0.09420 0.10223 0.11023 0.11132 0.11163 0.12046 0.12047 0.12804 0.13106 0.13510 0.13528 0.13543 0.13549 0.15600 0.15999 0.16000 0.16000 0.16000 0.16047 0.16703 0.21753 0.21887 0.21888 0.21922 0.21927 0.21995 0.22175 0.23055 0.24372 0.24575 0.24992 0.25000 0.25000 0.25000 0.25453 0.27259 0.29870 0.30001 0.30035 0.30192 0.30467 0.31620 0.31743 0.31987 0.31995 0.32022 0.32061 0.32659 0.32665 0.32666 0.32716 0.32753 0.32821 0.32828 0.32834 0.33373 0.33398 0.33399 0.33449 0.33669 0.33999 0.34040 0.34043 0.34043 0.34043 0.34415 0.35769 0.37454 0.47295 0.50228 0.87713 1.00793 RFO step: Lambda=-4.64431742D-08. 1 2 0.00073095 0.00000057 0.00000032 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.57722 3.57722 2.82711 2.63590 2.82711 2.63590 2.36776 2.36776 2.90020 2.08316 2.08304 2.90020 2.08315 2.08304 2.87614 2.09156 2.09107 2.87614 2.09156 2.09107 2.88899 2.09010 2.09006 2.88899 2.09010 2.09006 2.92025 2.08999 2.09000 2.92025 2.08999 2.09000 2.09010 2.08658 2.09008 2.09010 2.08658 2.09008 1.70839 2.02833 2.02833 1.89555 1.89645 1.89668 1.93897 1.93826 1.89705 1.89555 1.89645 1.89668 1.93897 1.93827 1.89705 1.95120 1.93607 1.93802 1.89214 1.89351 1.84926 1.95120 1.93607 1.93801 1.89215 1.89350 1.84926 1.86918 1.89298 1.89285 1.96013 1.96007 1.88660 1.86918 1.89299 1.89285 1.96013 1.96007 1.88660 1.94151 1.90466 1.90467 1.92269 1.92273 1.86591 1.94151 1.90466 1.90467 1.92269 1.92273 1.86591 2.15186 1.92637 2.20495 2.15186 1.92637 2.20495 1.94379 1.93206 1.94378 1.88009 1.88129 1.88010 1.94379 1.93206 1.94378 1.88009 1.88129 1.88010 3.13682 -1.03513 1.02629 3.13680 -1.03514 1.02628 3.13836 1.01915 -1.02577 0.00148 -3.13872 3.13835 1.01915 -1.02578 0.00148 -3.13875 -3.13686 -1.02259 1.02894 1.06149 -3.10742 -1.05590 -1.05217 1.06210 3.11363 -3.13690 -1.02262 1.02891 1.06145 -3.10745 -1.05593 -1.05221 1.06207 3.11360 -3.12540 0.01763 1.01824 -2.12191 -0.98247 2.16056 -3.12550 0.01751 1.01813 -2.12204 -0.98258 2.16043 3.14145 1.01651 -1.01674 -1.06542 3.09283 1.05958 1.06533 -1.05961 -3.09285 3.14145 1.01651 -1.01674 -1.06542 3.09282 1.05958 1.06533 -1.05961 -3.09286 1.05003 3.14128 -1.05065 -3.11874 -1.02749 1.06376 -1.06443 1.02682 3.11807 1.05003 3.14128 -1.05065 -3.11874 -1.02749 1.06377 -1.06443 1.02682 3.11807 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00010 -0.00008 -0.00007 0.00004 0.00004 -0.00004 0.00010 -0.00003 -0.00007 0.00010 -0.00003 -0.00007 0.00005 -0.00003 0.00006 -0.00002 -0.00004 -0.00002 0.00005 -0.00003 0.00006 -0.00002 -0.00004 -0.00002 0.00064 0.00055 0.00058 0.00064 0.00055 0.00058 -0.00066 -0.00067 -0.00071 -0.00002 -0.00024 -0.00066 -0.00068 -0.00071 -0.00003 -0.00023 -0.00025 -0.00025 -0.00011 -0.00032 -0.00032 -0.00018 -0.00007 -0.00008 0.00006 -0.00025 -0.00025 -0.00011 -0.00032 -0.00032 -0.00018 -0.00007 -0.00008 0.00006 -0.00042 -0.00065 -0.00052 -0.00075 -0.00050 -0.00073 -0.00044 -0.00064 -0.00054 -0.00074 -0.00051 -0.00072 -0.00005 -0.00011 0.00002 0.00002 -0.00005 0.00008 -0.00008 -0.00015 -0.00002 -0.00005 -0.00011 0.00002 0.00002 -0.00005 0.00008 -0.00008 -0.00015 -0.00002 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 3.57702 3.57702 2.82715 2.63596 2.82715 2.63596 2.36776 2.36776 2.90015 2.08318 2.08306 2.90015 2.08318 2.08306 2.87625 2.09156 2.09108 2.87625 2.09156 2.09109 2.88905 2.09010 2.09007 2.88905 2.09010 2.09007 2.92016 2.09001 2.09002 2.92016 2.09001 2.09002 2.09012 2.08660 2.09011 2.09012 2.08660 2.09011 1.70852 2.02827 2.02828 1.89550 1.89659 1.89686 1.93885 1.93825 1.89693 1.89550 1.89659 1.89685 1.93885 1.93825 1.89693 1.95115 1.93620 1.93802 1.89210 1.89342 1.84930 1.95115 1.93620 1.93802 1.89210 1.89342 1.84930 1.86920 1.89304 1.89291 1.96010 1.95999 1.88658 1.86920 1.89304 1.89291 1.96010 1.95999 1.88658 1.94161 1.90458 1.90460 1.92273 1.92276 1.86587 1.94161 1.90458 1.90460 1.92273 1.92276 1.86587 2.15196 1.92634 2.20489 2.15196 1.92633 2.20489 1.94384 1.93203 1.94383 1.88007 1.88125 1.88008 1.94384 1.93203 1.94383 1.88007 1.88125 1.88008 3.13746 -1.03458 1.02688 3.13744 -1.03460 1.02686 3.13770 1.01848 -1.02648 0.00146 -3.13896 3.13769 1.01847 -1.02649 0.00144 -3.13897 -3.13711 -1.02284 1.02883 1.06117 -3.10774 -1.05608 -1.05225 1.06203 3.11369 -3.13715 -1.02287 1.02880 1.06113 -3.10777 -1.05611 -1.05229 1.06200 3.11366 -3.12583 0.01698 1.01772 -2.12266 -0.98298 2.15983 -3.12594 0.01687 1.01760 -2.12278 -0.98310 2.15971 3.14140 1.01639 -1.01672 -1.06540 3.09278 1.05966 1.06525 -1.05976 -3.09287 3.14140 1.01639 -1.01672 -1.06540 3.09278 1.05966 1.06525 -1.05976 -3.09288 1.05008 3.14132 -1.05062 -3.11869 -1.02745 1.06379 -1.06438 1.02686 3.11810 1.05008 3.14132 -1.05062 -3.11869 -1.02745 1.06379 -1.06438 1.02686 3.11810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000010 0.002158 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.015211e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 6 7 10 14 11 15 14 15 8 18 19 9 20 21 14 22 23 15 24 25 12 26 27 13 28 29 16 30 31 17 32 33 34 35 36 37 38 39 1.893 1.893 1.496 1.3949 1.496 1.3949 1.253 1.253 1.5347 1.1024 1.1023 1.5347 1.1024 1.1023 1.522 1.1068 1.1065 1.522 1.1068 1.1065 1.5288 1.106 1.106 1.5288 1.106 1.106 1.5453 1.106 1.106 1.5453 1.106 1.106 1.106 1.1042 1.106 1.106 1.1042 1.106 -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|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 10 11 1 1 1 8 8 18 1 1 1 9 9 20 6 6 6 14 14 22 7 7 7 15 15 24 2 2 2 12 12 26 3 3 3 13 13 28 10 10 10 16 16 30 11 11 11 17 17 32 2 2 4 3 3 5 12 12 12 34 34 35 13 13 13 37 37 38 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 14 15 8 18 19 18 19 19 9 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 4 8 8 5 9 9 34 35 36 35 36 36 37 38 39 38 39 39 97.8833 116.2147 116.2148 108.6073 108.6585 108.6717 111.0948 111.0544 108.6928 108.6071 108.6587 108.6715 111.0948 111.0545 108.6928 111.7954 110.9285 111.0401 108.4119 108.49 105.9549 111.7956 110.9288 111.0398 108.4122 108.4897 105.9549 107.096 108.46 108.4523 112.307 112.3036 108.0944 107.0959 108.4601 108.4523 112.3069 112.3035 108.0945 111.2403 109.1288 109.1295 110.1618 110.1641 106.9086 111.2402 109.1288 109.1294 110.1618 110.1641 106.9086 123.2927 110.3728 126.3345 123.2927 110.3727 126.3346 111.3711 110.6987 111.3703 107.7213 107.7901 107.7221 111.3711 110.6988 111.3703 107.7213 107.7901 107.7221 -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|-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|-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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 7 7 7 6 6 6 14 14 14 10 10 15 15 15 11 11 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 6 6 22 22 23 23 7 7 24 24 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 7 7 7 10 10 10 14 14 11 11 11 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 18 19 9 20 21 12 26 27 4 8 13 28 29 5 9 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 2 4 2 4 2 4 3 5 3 5 3 5 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 179.7264 -59.3084 58.8023 179.7255 -59.3093 58.8014 179.8146 58.3932 -58.7724 0.0851 -179.8355 179.8142 58.3929 -58.7729 0.0846 -179.837 -179.729 -58.59 58.9539 60.8187 -178.0423 -60.4984 -60.285 60.854 178.3979 -179.7312 -58.5916 58.9522 60.8164 -178.0439 -60.5001 -60.2874 60.8522 178.3961 -179.0724 1.01 58.3411 -121.5765 -56.2915 123.7909 -179.0781 1.0033 58.3348 -121.5839 -56.2977 123.7836 179.9918 58.2416 -58.2547 -61.044 177.2059 60.7095 61.0391 -60.7111 -177.2075 179.9917 58.2415 -58.2549 -61.0441 177.2057 60.7094 61.039 -60.7112 -177.2076 60.1622 179.9819 -60.198 -178.6907 -58.8709 60.9492 -60.9874 58.8323 178.6524 60.1622 179.982 -60.1979 -178.6906 -58.8708 60.9493 -60.9873 58.8324 -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|-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|-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|-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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19099999999986 AuxInfo=1/0/N:16,17,12,13,8,9,10,11,6,7,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:39SOOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2;s3;s10;s11;s2s4s8;s3s5s9;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.005890 0.000000 5.005894 9.993447 0.000000 4.643589 2.258900 9.236422 0.000000 4.643595 9.236426 2.258899 8.026488 0.000000 1.823185 3.681560 6.466692 2.856665 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0.92553 0.14131 0.21846 0.22108 1.17421 0.81439 0.72504 0.67449 0.87747 0.92100 0.92553 0.14132 0.21845 0.22108 0.50750 0.22399 0.50732 0.22342 0.50750 0.22399 0.50732 0.22342 0.50044 0.23925 0.50051 0.23912 0.50044 0.23925 0.50050 0.23912 0.51443 0.26245 0.51441 0.26242 0.51443 0.26245 0.51441 0.26242 0.51101 0.27304 0.51100 0.27303 0.51101 0.27304 0.51100 0.27303 0.51391 0.27074 0.51386 0.25854 0.51390 0.27076 0.51391 0.27074 0.51386 0.25854 0.51390 0.27076 -0.0001 -1.8841 0.0000 1.8841 -77.2497 -122.3441 -107.8504 -0.0031 -0.2173 0.0000 25.2317 -19.8627 -5.3690 -0.0031 -0.2173 0.0000 -0.0031 -32.4589 0.0044 0.0073 -45.4276 0.0040 0.0029 0.9830 0.0022 -1.1083 -15820.4494 -601.2043 -172.8091 0.4269 -3.8115 0.6585 0.0082 0.6993 0.0042 -3287.5405 -2995.0902 -112.5024 0.0025 -3.0828 0.2047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19099999999986 AuxInfo=1/0/N:16,17,12,13,8,9,10,11,6,7,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:39SOOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2;s3;s10;s11;s2s4s8;s3s5s9;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.182755 0.000000 5.182750 10.278891 0.000000 4.734439 2.331146 9.274534 0.000000 4.734443 9.274540 2.331146 7.839913 0.000000 1.892985 3.756290 6.591940 2.864593 5.530498 0.000000 1.892985 6.591940 3.756291 5.530490 2.864597 2.854778 0.000000 2.791548 2.395867 7.893972 2.479142 7.021129 1.534720 4.250643 0.000000 2.791545 7.893973 2.395865 7.021121 2.479143 4.250641 1.534719 5.503982 0.000000 6.572429 1.496042 11.574429 2.759284 10.396339 4.985171 7.838200 3.788424 9.213496 0.000000 6.572428 11.574433 1.496042 10.396339 2.759288 7.838205 4.985175 9.213500 3.788424 12.815530 0.000000 7.577814 2.433115 12.704869 4.253277 11.691179 6.185944 9.025047 4.811777 10.315720 1.528789 14.007264 0.000000 7.577805 12.704867 2.433114 11.691174 4.253280 9.025046 6.185945 10.315717 4.811773 14.007259 1.528790 15.127474 0.000000 4.194871 1.394858 9.122446 1.252966 7.972362 2.531078 5.383177 1.521985 6.770209 2.455069 10.361371 3.730984 11.555526 0.000000 4.194871 9.122449 1.394857 7.972357 1.252966 5.383180 2.531080 6.770212 1.521985 10.361368 2.455071 11.555530 3.730984 7.906882 0.000000 9.007835 3.825118 14.078531 5.221301 12.933392 7.502480 10.357193 6.219019 11.703547 2.537125 15.339914 1.545331 16.509197 4.981022 12.884911 0.000000 9.007829 14.078533 3.825117 12.933392 5.221307 10.357196 7.502483 11.703548 6.219016 15.339913 2.537125 16.509200 1.545331 12.884912 4.981024 17.859275 0.000000 2.476651 4.083726 6.655270 2.847801 5.390229 1.102358 2.980622 2.188233 4.421414 5.161688 7.812922 6.441555 9.063892 2.805432 5.390787 7.670899 10.335128 0.000000 2.476790 4.089497 6.650645 2.828791 5.394332 1.102295 2.975822 2.187676 4.420573 5.163505 7.809555 6.448829 9.058228 2.800585 5.390274 7.675565 10.330376 1.791404 0.000000 2.476653 6.655296 4.083745 5.390200 2.847737 2.980633 1.102358 4.421430 2.188233 7.812933 5.161695 9.063926 6.441583 5.390790 2.805416 10.335150 7.670919 3.231571 2.681383 0.000000 2.476789 6.650616 4.089487 5.394343 2.828868 2.975811 1.102295 4.420560 2.187678 7.809530 5.163515 9.058190 6.448811 5.390264 2.800609 10.330340 7.675562 2.681360 3.217851 1.791404 0.000000 2.962388 2.631988 8.053754 3.172446 7.373511 2.189499 4.570050 1.106808 5.681011 4.050325 9.416479 4.873877 10.440327 2.146061 7.015969 6.327654 11.862128 3.108995 2.549844 4.648011 4.977356 0.000000 2.967389 2.617358 8.062509 3.184035 7.374051 2.190711 4.577059 1.106546 5.686606 4.041838 9.423893 4.858750 10.450349 2.146882 7.020763 6.316125 11.871145 2.549766 3.109409 4.984291 4.656393 1.767139 0.000000 2.962403 8.053750 2.631940 7.373527 3.172485 4.570053 2.189501 5.681017 1.106807 9.416477 4.050299 10.440319 4.873818 7.015975 2.146063 11.862121 6.327611 4.647996 4.977372 3.108997 2.549838 5.912177 5.647001 0.000000 2.967365 8.062513 2.617398 7.374016 3.183997 4.577049 2.190707 5.686597 1.106547 9.423887 4.041857 10.450365 4.858793 7.020748 2.146878 11.871152 6.316155 4.984270 4.656404 2.549772 3.109408 5.646985 5.921889 1.767138 0.000000 6.811782 2.123520 11.678951 2.703791 10.393304 5.142662 7.942137 4.111249 9.356861 1.106034 12.872145 2.200938 14.104124 2.711832 10.433611 2.826109 15.399651 5.390204 5.082126 7.762051 7.964036 4.266011 4.618025 9.683820 9.524982 0.000000 6.812601 2.123405 11.677271 2.707765 10.381607 5.138785 7.938840 4.114472 9.354326 1.106014 12.867774 2.200880 14.103384 2.714434 10.427816 2.826009 15.396828 5.076288 5.381177 7.961438 7.755365 4.628708 4.268998 9.517890 9.688510 1.790655 0.000000 6.811787 11.678927 2.123520 10.393279 2.703789 7.942120 5.142649 9.356851 4.111258 12.872113 1.106034 14.104094 2.200938 10.433590 2.711833 15.399613 2.826109 7.762019 7.964020 5.390164 5.082118 9.683810 9.524989 4.266029 4.618052 12.960127 12.829165 0.000000 6.812602 11.677313 2.123405 10.381642 2.707780 7.938877 5.138814 9.354355 4.114467 12.867816 1.106014 14.103434 2.200880 10.427853 2.714441 15.396876 2.826008 7.961479 7.755423 5.076319 5.381241 9.517902 9.688539 4.628682 4.268979 12.829240 12.946923 1.790656 0.000000 7.533322 2.645238 12.677031 4.643645 11.776187 6.279878 9.062348 4.855152 10.288420 2.160674 14.009946 1.105976 15.081664 3.969860 11.573459 2.188467 16.487756 6.469316 6.720532 9.234053 9.053154 4.992386 4.648288 10.295170 10.457782 3.100908 2.536391 14.078252 14.192230 0.000000 7.532650 2.645359 12.678638 4.641397 11.786495 6.283089 9.065283 4.852497 10.290776 2.160684 14.014004 1.105978 15.082423 3.968144 11.578714 2.188498 16.490447 6.716660 6.485454 9.064093 9.231258 4.660775 4.968429 10.447672 10.307693 2.536453 3.100870 14.196866 14.085849 1.777045 0.000000 7.533307 12.677054 2.645236 11.776203 4.643652 9.062365 6.279892 10.288428 4.855140 14.009970 2.160674 15.081697 1.105976 11.573477 3.969860 16.487789 2.188467 9.234037 9.053228 6.469383 6.720529 10.295189 10.457765 4.992293 4.648322 14.078311 14.192210 3.100908 2.536392 15.062331 14.955951 0.000000 7.532639 12.678602 2.645358 11.786459 4.641394 9.065254 6.283070 10.290751 4.852497 14.013961 2.160684 15.082383 1.105978 11.578680 3.968141 16.490401 2.188498 9.064014 9.231269 6.716670 6.485392 10.447672 10.307656 4.660721 4.968503 14.196859 14.085763 2.536452 3.100869 14.955878 15.059835 1.777045 0.000000 9.271499 4.171389 14.261516 5.268369 13.027967 7.694432 10.529038 6.499648 11.910631 2.809268 15.485914 2.203868 16.690151 5.187202 13.039535 1.106032 18.010715 7.912053 7.709475 10.390725 10.539861 6.544525 6.772823 12.167352 12.044829 2.647146 3.194757 15.571633 15.463964 3.115086 2.555109 16.644099 16.743499 0.000000 9.768239 4.623225 14.898674 6.239127 13.853490 8.367614 11.212893 7.005730 12.509669 3.498336 16.196838 2.193958 17.321420 5.881318 13.743874 1.104173 18.701585 8.580168 8.587448 11.228407 11.222390 7.027447 7.013090 12.623569 12.634024 3.837324 3.837383 16.281868 16.281306 2.530530 2.530322 17.270270 17.270871 1.784929 0.000000 9.272198 4.171460 14.260283 5.270736 13.018875 7.692024 10.526724 6.501802 11.908774 2.809536 15.482455 2.203852 16.689660 5.188770 13.035077 1.106025 18.008461 7.702253 7.909645 10.540416 10.383591 6.786128 6.540346 12.036065 12.174409 3.195289 2.647342 15.463205 15.561735 2.554813 3.115090 16.740477 16.649698 1.787207 1.784931 0.000000 9.271498 14.261495 4.171389 13.027948 5.268371 10.529025 7.694424 11.910621 6.499651 15.485886 2.809268 16.690124 2.203868 13.039517 5.187203 18.010681 1.106032 10.390686 10.539866 7.912042 7.709460 12.167349 12.044821 6.544510 6.772858 15.571645 15.463888 2.647146 3.194756 16.644036 16.743515 3.115086 2.555109 18.184492 18.875307 18.092655 0.000000 9.768230 14.898671 4.623224 13.853487 6.239132 11.212893 8.367615 12.509666 7.005726 16.196834 3.498336 17.321420 2.193958 13.743871 5.881319 18.701583 1.104173 11.228372 11.222432 8.580199 8.587431 12.623578 12.634004 7.027390 7.013131 16.281905 16.281254 3.837324 3.837382 17.270232 17.270915 2.530530 2.530323 18.875340 19.515363 18.874914 1.784929 0.000000 9.272193 14.260313 4.171458 13.018901 5.270746 10.526749 7.692041 11.908792 6.501795 15.482486 2.809535 16.689698 2.203851 13.035103 5.188772 18.008499 1.106025 10.540431 10.383649 7.702288 7.909676 12.036077 12.174417 6.786082 6.540349 15.463276 15.561719 3.195288 2.647340 16.740478 16.649779 2.554813 3.115090 18.092727 18.874955 18.176948 1.787207 1.784932 0.000000 2.7163889 0.0703574 0.0688812 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= 192 192 192 192 192 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 55700 LenC2= 7880 LenP2D= 24163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.72D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 190 190 190 190 190 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1167.92572037995 -1167.89904939075 0.026670989196 -1168.21507921733 -0.316029826583 -1168.01562234708 0.199456870258 -1168.33255717644 -0.316934829365 -1168.37239163692 -0.039834460481 -1168.37280802337 -0.000416386452 -1168.37286310402 -0.000055080645 -1168.37285087946 0.000012224558 -1168.37285070485 0.000000174609 -1168.37285120859 -0.000000503737 -1168.37285121901 -0.000000010417 -1168.37285128210 -0.000000063090 -1168.37285128300 -0.000000000902 -1168.37285128301 -0.000000000007 -1168.37285128302 -0.000000000019 -1168.37285128 16 1.164479537605e+03 -5.216200951580e+03 1.648213380815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.94677651e-05 -7.41244963e-01 1.54808358e-05 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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000003140 -0.024195898 0.000001174 0.000525986 -0.016541988 -0.000298389 -0.000528269 -0.016541766 0.000297415 -0.003241795 0.069349049 0.001152632 0.003251696 0.069349386 -0.001154191 0.004814690 0.016465102 0.000146205 -0.004811222 0.016463072 -0.000148848 0.000123412 -0.005890922 -0.000060778 -0.000123292 -0.005890654 0.000060154 -0.000811827 -0.008276979 -0.000088153 0.000810472 -0.008278003 0.000088549 0.000792769 -0.002403466 -0.000064904 -0.000792978 -0.002403285 0.000064411 -0.001650106 -0.056997736 -0.000941042 0.001641571 -0.056999008 0.000944252 0.007937926 -0.002558281 -0.000066741 -0.007939127 -0.002556714 0.000068238 0.000614751 -0.002803536 0.000735528 0.000617954 -0.002895588 -0.000795687 -0.000614905 -0.002802962 -0.000734637 -0.000618842 -0.002894254 0.000796207 -0.000144107 0.004907006 -0.003291946 -0.000056379 0.004957566 0.003405914 0.000144634 0.004907313 0.003291469 0.000057018 0.004957401 -0.003406264 0.004252144 0.002399935 0.000404625 0.004188757 0.002438454 -0.000342495 -0.004251821 0.002400715 -0.000404757 -0.004188061 0.002439465 0.000342800 -0.000405384 0.003354606 0.000261311 -0.000399725 0.003351343 -0.000142121 0.000406033 0.003354272 -0.000261100 0.000400125 0.003351598 0.000142084 0.000580996 0.003404847 0.005099186 0.003536443 -0.003765814 -0.000082534 0.000545428 0.003603161 -0.004975111 -0.000580547 0.003404644 -0.005099548 -0.003536720 -0.003765198 0.000082746 -0.000544555 0.003603117 0.004974346 0.069349386 0.012660528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.38960197847 -1168.38963356916 -0.000031590682 -1168.38963359244 -0.000000023288 -1168.38963364511 -0.000000052665 -1168.38963376442 -0.000000119305 -1168.38963376763 -0.000000003211 -1168.38963376766 -0.000000000037 -1168.38963376769 -0.000000000029 -1168.38963377 8 1.163566993021e+03 -5.169059931773e+03 1.625252811336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.81441 0.72404 0.68562 0.87397 0.90863 0.92132 0.15531 0.20375 0.21706 0.50939 0.22271 0.50928 0.22209 0.50938 0.22270 0.50929 0.22209 0.50414 0.23826 0.50429 0.23809 0.50414 0.23826 0.50429 0.23809 0.51264 0.26502 0.51268 0.26504 0.51264 0.26502 0.51268 0.26504 0.51221 0.27154 0.51221 0.27158 0.51221 0.27154 0.51221 0.27158 0.51014 0.27681 0.51058 0.26244 0.51014 0.27680 0.51014 0.27681 0.51058 0.26244 0.51014 0.27680 Mulliken charges: 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 S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.150388 -0.264050 -0.264050 -0.244608 -0.244608 -0.634040 -0.634040 -0.477738 -0.477737 -0.233962 -0.233962 -0.381148 -0.381148 0.256764 0.256764 -0.678341 -0.678340 0.267907 0.268628 0.267911 0.268623 0.257603 0.257626 0.257604 0.257625 0.222336 0.222284 0.222336 0.222283 0.216247 0.216218 0.216247 0.216218 0.213049 0.226977 0.213053 0.213049 0.226977 0.213053 0.00000 -4.27878069e-05 -6.37332516e-01 -3.67962211e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -1.6199 -0.0001 1.6199 -68.0418 -122.9508 -108.1304 -0.0038 -0.1672 0.0002 31.6658 -23.2431 -8.4228 -0.0038 -0.1672 0.0002 0.0022 6.1894 -0.0067 0.0058 -14.7615 -0.0036 0.0036 11.0289 -0.0019 -0.9211 -15804.6345 -579.1157 -173.3086 0.3975 -0.2170 0.6898 0.0087 3.7985 0.0067 -3420.5703 -3135.9660 -111.5733 0.0057 -0.5976 0.2149 0 -1168.3896338 6.931E-9 1.963E-5 23.5427844,-17.2806677,-6.2621167,-0.0028368,-0.1242781,0.0001694 C01 [X(C12H22O4S1)] -0.0000428 -0.6373325 -0.0000368 @ 0.000000001 0.000034414 -0.000000003 0.000002974 -0.000044670 -0.000009045 -0.000003031 -0.000044668 0.000008749 -0.000020888 0.000032695 -0.000013964 0.000020880 0.000032711 0.000013480 -0.000029381 -0.000043179 0.000006155 0.000029382 -0.000043187 -0.000006178 -0.000067713 -0.000024840 0.000002050 0.000067721 -0.000024873 -0.000002457 -0.000026112 0.000006282 0.000006652 0.000026113 0.000006271 -0.000006730 0.000056882 0.000021296 -0.000001771 -0.000056873 0.000021298 0.000001738 0.000037418 0.000013282 0.000031000 -0.000037389 0.000013300 -0.000029689 -0.000035091 -0.000020973 0.000001250 0.000035100 -0.000020970 -0.000001223 0.000013555 0.000011596 -0.000000296 0.000008750 0.000013623 -0.000000370 -0.000013566 0.000011611 0.000000290 -0.000008739 0.000013609 0.000000365 0.000015296 0.000003361 -0.000003000 0.000002210 0.000005655 -0.000009356 -0.000015226 0.000003308 0.000002992 -0.000002266 0.000005711 0.000009344 0.000003800 0.000005272 -0.000003982 0.000010899 0.000000861 -0.000001314 -0.000003803 0.000005294 0.000003980 -0.000010889 0.000000839 0.000001318 -0.000007813 -0.000003569 -0.000004093 -0.000006772 -0.000003740 0.000005778 0.000007811 -0.000003573 0.000004109 0.000006765 -0.000003746 -0.000005761 0.000005079 0.000007160 0.000003936 0.000002827 -0.000005269 -0.000000706 0.000005763 0.000007960 -0.000003981 -0.000005081 0.000007160 -0.000003940 -0.000002828 -0.000005271 0.000000699 -0.000005768 0.000007957 0.000003975 240.19099999999986 AuxInfo=1/0/N:16,17,12,13,8,9,10,11,6,7,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:39SOOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2;s3;s10;s11;s2s4s8;s3s5s9;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000244461 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H22O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19099999999986 0 1 AuxInfo=1/0/N:16,17,12,13,8,9,10,11,6,7,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:39SOOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2;s3;s10;s11;s2s4s8;s3s5s9;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12905.inp" -scrdir="/scratch/" chk=000244461-Freq.chk nprocshared=4 mem=7GB #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 000244461 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000068 0.000020 0.068374 0.017002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.052438e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.8504887514 222 508 222 71 71 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19099999999986 AuxInfo=1/0/N:16,17,12,13,8,9,10,11,6,7,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:39SOOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2;s3;s10;s11;s2s4s8;s3s5s9;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.182755 0.000000 5.182750 10.278891 0.000000 4.734439 2.331146 9.274533 0.000000 4.734444 9.274540 2.331146 7.839913 0.000000 1.892985 3.756290 6.591940 2.864593 5.530499 0.000000 1.892985 6.591940 3.756291 5.530489 2.864598 2.854778 0.000000 2.791548 2.395867 7.893972 2.479142 7.021130 1.534720 4.250643 0.000000 2.791545 7.893972 2.395865 7.021120 2.479144 4.250641 1.534719 5.503982 0.000000 6.572429 1.496042 11.574429 2.759284 10.396339 4.985171 7.838199 3.788424 9.213495 0.000000 6.572428 11.574433 1.496042 10.396339 2.759288 7.838205 4.985176 9.213500 3.788425 12.815530 0.000000 7.577815 2.433116 12.704870 4.253277 11.691180 6.185945 9.025048 4.811777 10.315720 1.528790 14.007265 0.000000 7.577805 12.704867 2.433114 11.691174 4.253280 9.025046 6.185945 10.315717 4.811773 14.007259 1.528790 15.127474 0.000000 4.194871 1.394857 9.122446 1.252966 7.972362 2.531078 5.383177 1.521985 6.770208 2.455069 10.361371 3.730985 11.555527 0.000000 4.194871 9.122449 1.394857 7.972357 1.252966 5.383180 2.531081 6.770213 1.521986 10.361368 2.455071 11.555531 3.730984 7.906882 0.000000 9.007835 3.825118 14.078531 5.221302 12.933392 7.502480 10.357194 6.219019 11.703547 2.537126 15.339915 1.545331 16.509197 4.981023 12.884912 0.000000 9.007828 14.078532 3.825117 12.933391 5.221306 10.357196 7.502482 11.703548 6.219016 15.339912 2.537125 16.509200 1.545330 12.884911 4.981023 17.859275 0.000000 2.476651 4.083726 6.655270 2.847800 5.390229 1.102358 2.980622 2.188234 4.421414 5.161687 7.812922 6.441556 9.063892 2.805431 5.390787 7.670899 10.335128 0.000000 2.476790 4.089497 6.650644 2.828791 5.394332 1.102295 2.975821 2.187677 4.420572 5.163505 7.809555 6.448830 9.058228 2.800585 5.390274 7.675566 10.330375 1.791403 0.000000 2.476653 6.655296 4.083745 5.390199 2.847737 2.980633 1.102358 4.421430 2.188233 7.812932 5.161695 9.063927 6.441584 5.390790 2.805417 10.335150 7.670919 3.231571 2.681383 0.000000 2.476789 6.650616 4.089487 5.394343 2.828868 2.975811 1.102295 4.420560 2.187678 7.809529 5.163515 9.058190 6.448811 5.390264 2.800609 10.330340 7.675562 2.681360 3.217851 1.791404 0.000000 2.962388 2.631988 8.053753 3.172446 7.373511 2.189499 4.570050 1.106808 5.681010 4.050325 9.416479 4.873878 10.440327 2.146062 7.015969 6.327655 11.862127 3.108996 2.549844 4.648011 4.977357 0.000000 2.967389 2.617358 8.062509 3.184035 7.374051 2.190711 4.577059 1.106546 5.686606 4.041838 9.423893 4.858751 10.450349 2.146882 7.020764 6.316125 11.871144 2.549766 3.109410 4.984291 4.656394 1.767139 0.000000 2.962403 8.053749 2.631941 7.373526 3.172486 4.570053 2.189502 5.681017 1.106807 9.416476 4.050300 10.440319 4.873819 7.015974 2.146064 11.862121 6.327611 4.647995 4.977372 3.108997 2.549837 5.912176 5.647001 0.000000 2.967366 8.062513 2.617398 7.374015 3.183997 4.577049 2.190708 5.686597 1.106547 9.423887 4.041857 10.450365 4.858793 7.020748 2.146878 11.871153 6.316154 4.984270 4.656403 2.549772 3.109409 5.646985 5.921890 1.767139 0.000000 6.811782 2.123520 11.678951 2.703791 10.393304 5.142662 7.942136 4.111249 9.356860 1.106035 12.872145 2.200939 14.104124 2.711832 10.433611 2.826110 15.399650 5.390204 5.082126 7.762051 7.964036 4.266012 4.618025 9.683820 9.524982 0.000000 6.812601 2.123404 11.677272 2.707766 10.381607 5.138786 7.938840 4.114472 9.354327 1.106013 12.867775 2.200880 14.103385 2.714435 10.427817 2.826009 15.396828 5.076288 5.381178 7.961438 7.755366 4.628709 4.268998 9.517890 9.688510 1.790655 0.000000 6.811787 11.678927 2.123520 10.393278 2.703789 7.942120 5.142649 9.356851 4.111259 12.872112 1.106035 14.104094 2.200938 10.433590 2.711833 15.399613 2.826109 7.762018 7.964019 5.390165 5.082118 9.683810 9.524989 4.266029 4.618052 12.960127 12.829166 0.000000 6.812602 11.677313 2.123405 10.381642 2.707780 7.938877 5.138814 9.354355 4.114468 12.867816 1.106013 14.103435 2.200880 10.427853 2.714441 15.396877 2.826007 7.961480 7.755423 5.076320 5.381242 9.517902 9.688539 4.628682 4.268979 12.829240 12.946923 1.790656 0.000000 7.533321 2.645238 12.677030 4.643645 11.776187 6.279877 9.062348 4.855152 10.288420 2.160673 14.009946 1.105977 15.081664 3.969860 11.573459 2.188468 16.487756 6.469316 6.720532 9.234053 9.053154 4.992386 4.648288 10.295169 10.457782 3.100909 2.536390 14.078251 14.192230 0.000000 7.532650 2.645359 12.678637 4.641398 11.786495 6.283089 9.065283 4.852496 10.290775 2.160684 14.014004 1.105978 15.082423 3.968143 11.578714 2.188499 16.490446 6.716660 6.485454 9.064093 9.231258 4.660775 4.968429 10.447671 10.307693 2.536454 3.100869 14.196866 14.085849 1.777045 0.000000 7.533307 12.677053 2.645236 11.776202 4.643651 9.062364 6.279891 10.288428 4.855140 14.009969 2.160673 15.081697 1.105976 11.573476 3.969859 16.487789 2.188467 9.234037 9.053228 6.469383 6.720528 10.295188 10.457765 4.992293 4.648321 14.078311 14.192210 3.100908 2.536391 15.062330 14.955950 0.000000 7.532639 12.678602 2.645359 11.786459 4.641394 9.065255 6.283071 10.290751 4.852498 14.013961 2.160684 15.082384 1.105978 11.578680 3.968141 16.490401 2.188497 9.064014 9.231269 6.716670 6.485392 10.447672 10.307657 4.660721 4.968504 14.196859 14.085763 2.536452 3.100869 14.955878 15.059835 1.777045 0.000000 9.271499 4.171389 14.261516 5.268369 13.027968 7.694433 10.529038 6.499648 11.910631 2.809269 15.485914 2.203868 16.690151 5.187202 13.039536 1.106032 18.010714 7.912053 7.709476 10.390725 10.539861 6.544525 6.772823 12.167352 12.044829 2.647147 3.194757 15.571634 15.463964 3.115087 2.555110 16.644098 16.743499 0.000000 9.768239 4.623225 14.898674 6.239128 13.853490 8.367614 11.212893 7.005730 12.509669 3.498336 16.196839 2.193958 17.321420 5.881318 13.743874 1.104173 18.701585 8.580169 8.587449 11.228407 11.222390 7.027447 7.013090 12.623568 12.634024 3.837324 3.837383 16.281868 16.281307 2.530530 2.530322 17.270270 17.270871 1.784929 0.000000 9.272198 4.171460 14.260282 5.270736 13.018875 7.692024 10.526724 6.501801 11.908774 2.809536 15.482455 2.203851 16.689660 5.188770 13.035077 1.106024 18.008460 7.702253 7.909645 10.540415 10.383591 6.786128 6.540346 12.036064 12.174408 3.195289 2.647341 15.463204 15.561735 2.554813 3.115090 16.740476 16.649698 1.787207 1.784932 0.000000 9.271498 14.261495 4.171389 13.027948 5.268371 10.529025 7.694424 11.910622 6.499652 15.485885 2.809268 16.690124 2.203867 13.039517 5.187202 18.010681 1.106032 10.390686 10.539865 7.912042 7.709460 12.167349 12.044822 6.544510 6.772858 15.571645 15.463889 2.647146 3.194756 16.644035 16.743515 3.115086 2.555108 18.184493 18.875308 18.092655 0.000000 9.768229 14.898671 4.623224 13.853486 6.239132 11.212892 8.367615 12.509666 7.005725 16.196833 3.498335 17.321420 2.193957 13.743871 5.881318 18.701582 1.104173 11.228371 11.222431 8.580199 8.587431 12.623577 12.634004 7.027389 7.013130 16.281904 16.281253 3.837323 3.837381 17.270231 17.270914 2.530530 2.530322 18.875339 19.515362 18.874913 1.784928 0.000000 9.272193 14.260313 4.171458 13.018901 5.270746 10.526749 7.692041 11.908792 6.501795 15.482486 2.809534 16.689699 2.203851 13.035103 5.188772 18.008499 1.106025 10.540431 10.383649 7.702288 7.909676 12.036077 12.174418 6.786082 6.540349 15.463275 15.561720 3.195289 2.647339 16.740478 16.649778 2.554813 3.115089 18.092727 18.874955 18.176947 1.787207 1.784931 0.000000 C12H22O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19099999999986 AuxInfo=1/0/N:16,17,12,13,8,9,10,11,6,7,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:39SOOO1O1CCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2;s3;s10;s11;s2s4s8;s3s5s9;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7163887 0.0703574 0.0688812 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= 11325 NPrTT= 55700 LenC2= 7880 LenP2D= 24163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.72D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 190 190 190 190 190 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1167.93884698058 -1167.81734335942 0.121503621159 -1168.18852473029 -0.371181370870 -1167.98416554219 0.204359188106 -1168.35779165623 -0.373626114041 -1168.38888415181 -0.031092495585 -1168.38944650843 -0.000562356620 -1168.38953087232 -0.000084363886 -1168.38953852832 -0.000007656000 -1168.38963355552 -0.000095027202 -1168.38963333479 0.000000220730 -1168.38963363395 -0.000000299166 -1168.38963373707 -0.000000103110 -1168.38963377977 -0.000000042700 -1168.38963378022 -0.000000000452 -1168.38963378028 -0.000000000061 -1168.38963378026 0.000000000022 -1168.38963378 17 1.163566990285e+03 -5.169059924295e+03 1.625252811478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924159. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.00D+02 4.85D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.50D+02 3.40D+00. 117 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 5.59D-01 8.47D-02. 116 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.40D-04 1.81D-03. 57 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.83D-08 1.44D-05. 9 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.14D-12 1.08D-07. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 2.25D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 534 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.638 0.000 142.277 0.211 0.000 110.528 290.861 0.000 287.342 0.489 0.000 181.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1737.500S 2018-01-24T12:52:25.000+01:00 -88.07210 -18.80515 -18.80515 -18.76233 -18.76233 -10.03056 -10.03056 -9.95445 -9.95445 -9.92658 -9.92657 -9.92207 -9.92207 -9.90404 -9.90404 -9.89396 -9.89396 -7.67305 -5.69651 -5.69203 -5.68159 -1.00762 -1.00761 -0.93058 -0.93058 -0.75025 -0.73364 -0.72313 -0.71369 -0.66957 -0.63991 -0.62304 -0.58279 -0.54538 -0.53732 -0.53078 -0.50465 -0.50187 -0.45451 -0.44808 -0.44657 -0.43880 -0.42936 -0.42436 -0.41000 -0.40856 -0.38463 -0.38404 -0.38054 -0.37913 -0.36296 -0.35324 -0.34560 -0.34545 -0.33825 -0.33007 -0.32738 -0.32064 -0.31972 -0.31266 -0.30657 -0.29824 -0.29819 -0.29810 -0.29590 -0.27346 -0.25742 -0.25723 -0.22911 -0.22899 -0.18596 -0.04703 -0.04596 0.00165 0.02590 0.04835 0.04957 0.08277 0.08427 0.08596 0.10651 0.10893 0.11236 0.11328 0.11908 0.12263 0.14496 0.14525 0.15074 0.15145 0.15182 0.15520 0.16074 0.16666 0.17057 0.17075 0.18095 0.18127 0.18360 0.18502 0.19183 0.19573 0.20557 0.21694 0.21861 0.22004 0.22162 0.22463 0.22742 0.24799 0.24851 0.25363 0.25449 0.25808 0.27142 0.27163 0.27293 0.27485 0.28845 0.29210 0.30295 0.30646 0.30757 0.31996 0.32350 0.32631 0.32826 0.34191 0.35248 0.36705 0.37835 0.37976 0.39134 0.39691 0.41376 0.44217 0.44426 0.45021 0.46267 0.46522 0.46834 0.47243 0.50086 0.50151 0.53328 0.53510 0.56271 0.56928 0.62336 0.65080 0.65568 0.66528 0.70353 0.72376 0.76097 0.76565 0.78185 0.81100 0.83434 0.83722 0.83975 0.85986 0.86056 0.87120 0.88142 0.90435 0.92220 0.93413 0.93965 0.95808 0.97402 0.97793 0.98938 1.01431 1.02649 1.02922 1.03654 1.03688 1.05782 1.06877 1.07707 1.07713 1.07848 1.08911 1.09248 1.10048 1.11861 1.12783 1.13533 1.18570 1.18604 1.21446 1.24267 1.33189 1.33699 1.37869 1.41259 1.64155 1.64443 1.71769 1.73608 5.15315 5.16621 5.31537 7.39823 22.38019 22.41247 22.48159 22.48341 22.53991 22.56087 22.58572 22.58605 22.63751 22.63895 22.64602 22.65061 41.50331 41.50620 41.53499 41.53943 191.63917 1-A. Mulliken charges: 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 S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.150389 -0.264050 -0.264049 -0.244607 -0.244608 -0.634040 -0.634040 -0.477738 -0.477737 -0.233962 -0.233961 -0.381148 -0.381148 0.256764 0.256763 -0.678340 -0.678341 0.267907 0.268628 0.267911 0.268623 0.257603 0.257626 0.257603 0.257625 0.222336 0.222284 0.222336 0.222283 0.216247 0.216218 0.216247 0.216219 0.213048 0.226977 0.213053 0.213049 0.226977 0.213053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O C C C C C C C C C C C C 0.150389 -0.264050 -0.264049 -0.244607 -0.244608 -0.097506 -0.097506 0.037491 0.037492 0.210658 0.210658 0.051317 0.051318 0.256764 0.256763 -0.025262 -0.025262 0.00000 -4.52663049e-07 6.37333425e-01 6.03800363e-05 2.48637823e+02 -4.20675104e-06 1.42276714e+02 2.10883476e-01 -1.51883096e-04 1.10527520e+02 -11.6550 -3.3887 -0.0011 0.0011 0.0018 1.5161 10.4535 10.7411 22.9074 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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|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|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|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|A|A|A 8.5582 10.1865 22.1954 23.0250 33.7201 44.4996 54.8032 55.5614 59.5015 62.8259 84.6906 92.2523 97.6057 141.8083 164.6001 184.6249 185.1041 217.7548 223.2812 223.2996 266.8175 304.8877 310.8441 324.7352 349.4106 476.9669 496.7324 551.8188 552.1784 629.7142 643.3390 732.4361 751.4536 755.2941 755.3237 769.0142 784.2632 874.2346 878.0222 878.0581 878.0886 889.1995 893.3360 952.3484 955.8940 967.6481 988.8387 1050.8713 1050.9956 1064.4940 1084.8680 1129.6083 1130.1941 1134.1669 1134.8890 1136.4476 1137.1648 1143.2060 1143.2221 1224.2802 1228.1190 1228.1226 1262.1655 1262.9443 1268.0372 1278.5793 1278.5930 1304.3107 1305.0078 1332.4659 1345.4250 1373.6009 1374.0759 1396.1367 1396.1479 1445.2959 1447.1212 1458.3900 1464.2739 1471.2499 1471.3106 1478.4917 1478.4991 1480.4222 1480.4243 1490.0303 1490.0460 1635.9009 1637.1104 2979.9668 2979.9884 2998.1345 2998.1655 3002.0110 3002.0442 3005.2009 3005.2104 3028.8988 3031.5864 3043.9727 3043.9758 3051.8571 3051.9062 3065.7222 3065.7237 3084.5371 3084.5522 3086.0175 3086.0464 3102.6170 3106.8593 5.0138 6.2560 2.1049 4.8406 4.0453 4.7283 1.9506 1.8461 2.0875 4.7115 2.5754 2.8983 5.3563 5.1045 4.5289 3.0335 3.0079 5.3560 1.1007 1.1039 6.5608 3.6598 4.7800 6.0538 3.6419 4.4401 4.2708 2.7148 2.7095 7.6321 7.7106 5.7733 6.8976 1.0762 1.0761 1.2554 1.2904 6.3076 1.5963 1.1518 2.2195 2.2755 2.4101 3.4730 3.5660 1.5030 1.5518 2.8678 2.8520 3.8382 4.0774 2.8802 1.2257 1.2246 2.7361 2.1774 2.3301 1.4736 1.4720 1.2717 1.2559 1.2559 1.2823 1.1917 1.1390 1.0988 1.0989 1.3249 1.3340 1.7202 1.6100 1.5704 1.5850 1.2140 1.2144 1.0855 1.0884 1.0952 1.0932 1.0724 1.0723 1.0624 1.0624 1.0412 1.0412 1.0845 1.0845 9.6397 9.6660 1.0360 1.0360 1.0597 1.0597 1.0608 1.0606 1.0578 1.0578 1.0564 1.0568 1.1018 1.1018 1.0996 1.0994 1.1045 1.1045 1.0991 1.0991 1.1050 1.1050 1.1084 1.1087 0.0002 0.0004 0.0006 0.0015 0.0027 0.0055 0.0035 0.0034 0.0044 0.0110 0.0109 0.0145 0.0301 0.0605 0.0723 0.0609 0.0607 0.1496 0.0323 0.0324 0.2752 0.2004 0.2721 0.3761 0.2620 0.5951 0.6209 0.4871 0.4867 1.7831 1.8803 1.8248 2.2948 0.3617 0.3617 0.4374 0.4676 2.8403 0.7251 0.5232 1.0083 1.0600 1.1332 1.8559 1.9198 0.8292 0.8940 1.8660 1.8561 2.5625 2.8274 2.1654 0.9224 0.9281 2.0763 1.6568 1.7753 1.1347 1.1335 1.1230 1.1160 1.1161 1.2036 1.1199 1.0790 1.0584 1.0584 1.3280 1.3385 1.7995 1.7171 1.7458 1.7632 1.3942 1.3946 1.3360 1.3429 1.3724 1.3810 1.3676 1.3677 1.3683 1.3683 1.3445 1.3445 1.4186 1.4186 15.1995 15.2635 5.4206 5.4207 5.6123 5.6125 5.6325 5.6316 5.6288 5.6288 5.7104 5.7226 6.0147 6.0147 6.0341 6.0330 6.1160 6.1160 6.1610 6.1611 6.2002 6.2003 6.2862 6.3052 1.1737 0.0000 0.6243 0.3795 0.0001 0.9453 0.0002 0.0000 0.0598 0.2996 0.0013 4.6859 0.6761 0.0000 12.5193 0.0021 19.5921 0.2024 0.0021 0.0006 0.1555 30.3864 0.2981 10.3425 0.2640 1.2583 0.1884 2.1930 0.0033 4.7186 22.2866 29.6821 3.7657 0.0097 13.7959 0.0018 24.5675 3.0543 8.3328 4.4747 14.6778 0.7156 3.8612 138.0668 0.8464 0.0019 0.6600 27.7945 0.0023 119.4750 1.8169 718.5547 0.3070 24.6415 2.5754 33.0871 8.7371 0.0034 0.8050 60.0905 0.0033 1.0069 4.8136 1.8042 0.0440 0.0000 0.0063 2.2104 0.6197 265.8619 1.7487 10.4961 3.0823 16.4116 4.9436 3.0135 55.0588 1.0351 7.6871 5.9099 0.0050 1.6348 1.6976 0.0576 26.6150 5.3413 34.3986 38.6365 288.4361 50.8909 14.0939 7.0557 0.0857 0.0529 28.0378 5.5771 76.7627 28.8443 0.4823 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