Gaussian 09 GINC-KIMIK2124 CBGUSER 000086349 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.17999999999995 0 1 AuxInfo=1/0/N:7,8,10,11,12,13,5,6,9,3,4,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:35SiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6106.inp" -scrdir="/scratch/" chk=000086349.chk nprocshared=8 mem=31GB #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 000086349 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 28 16 16 16 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 27.9769284 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 1 1 2 3 4 5 5 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 2 3 4 5 9 12 13 6 14 15 7 8 16 17 18 19 20 21 22 10 11 23 24 25 26 27 28 29 30 31 32 33 34 35 1.6775 1.6781 1.6771 1.8788 1.4203 1.4206 1.4203 1.5429 1.0968 1.0974 1.5322 1.5324 1.0977 1.0953 1.0967 1.0934 1.0952 1.095 1.095 1.5211 1.5211 1.0986 1.0966 1.0942 1.0956 1.0942 1.0954 1.0956 1.0952 1.0956 1.0944 1.0943 1.0952 1.0956 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 2 2 2 3 3 4 1 1 1 1 1 1 6 6 14 5 5 5 7 7 8 6 6 6 17 17 18 6 6 6 20 20 21 2 2 2 10 10 11 9 9 9 24 24 25 9 9 9 27 27 28 3 3 3 30 30 31 4 4 4 33 33 34 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 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 3 4 5 4 5 5 9 12 13 6 14 15 14 15 15 7 8 16 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 11 23 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 108.6703 108.9387 110.0019 109.3088 109.3028 110.5863 119.5066 119.3759 119.5802 117.3418 108.0966 107.577 108.6393 108.6946 105.917 109.793 112.3113 109.3432 109.2529 108.2388 107.8002 112.0456 110.3188 112.1149 107.1893 109.4031 105.4477 111.2153 110.5014 110.9741 108.039 108.1711 107.8131 109.2117 109.225 109.8168 111.8757 109.5045 107.1765 110.1622 112.3595 112.3824 104.9331 107.4252 109.2027 111.5192 110.3569 110.8333 108.5871 108.7274 106.6637 111.1638 111.3671 108.0072 110.3103 107.8964 107.949 108.0418 111.0629 111.4896 107.9053 107.9416 110.2539 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 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 14 14 14 15 15 15 5 5 5 8 8 8 16 16 16 5 5 5 7 7 7 16 16 16 2 2 2 11 11 11 23 23 23 2 2 2 10 10 10 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 12 12 12 13 13 13 6 14 15 6 14 15 6 14 15 10 11 23 30 31 32 33 34 35 7 8 16 7 8 16 7 8 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -60.3789 58.6301 179.9963 179.9466 61.1701 -59.9934 61.0027 179.6122 -60.0065 59.2278 -177.5767 -63.6126 -60.0113 63.1841 177.1483 179.6038 -57.2008 56.7634 60.0038 -177.3541 -60.0889 65.0087 -58.4369 -176.8048 -176.3979 65.4418 -57.9461 -55.6584 -177.4265 62.9527 -178.577 59.6549 -59.9659 66.6085 -55.1595 -174.7803 -47.4842 -166.8212 75.9814 76.0939 -43.2431 -160.4405 -166.7747 73.8884 -43.309 61.783 -58.2027 -177.7479 -60.2925 179.7219 60.1766 -177.7007 62.3136 -57.2316 161.7516 -81.6415 42.002 40.7096 157.3165 -79.04 -77.964 38.6429 162.2864 178.4701 57.6894 -60.244 -60.4956 178.7236 60.7902 59.55 -61.2308 -179.1641 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-06 179 210 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 35 35 35 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= 8001 NPrTT= 38564 LenC2= 7595 LenP2D= 24179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.82D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00145454 0.00000100 0.00000059 0.00000000 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 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 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 3.26280 3.23569 3.27400 3.56832 2.79794 2.75386 2.75316 2.94579 2.09567 2.09516 2.92406 2.92512 2.09587 2.09318 2.09000 2.08632 2.09279 2.09048 2.09055 2.90844 2.89945 2.10218 2.09051 2.08620 2.08786 2.08969 2.08651 2.08697 2.08664 2.08980 2.09196 2.08441 2.09412 2.09472 1.96129 1.90800 1.89451 1.80301 1.90608 1.99133 2.19635 2.24666 2.21210 2.02285 1.84521 1.90364 1.91007 1.91353 1.86103 1.94778 1.91911 1.88470 1.93126 1.89257 1.88660 1.92643 1.93246 1.94595 1.88295 1.87753 1.89647 1.93188 1.94382 1.93645 1.88396 1.88105 1.88438 1.90360 1.86479 1.90302 1.97058 1.90804 1.91247 1.93192 1.93061 1.91806 1.89789 1.89384 1.89059 1.93318 1.93272 1.91516 1.89651 1.89662 1.88868 1.88361 1.94303 1.91323 1.91189 1.90033 1.91112 1.87193 1.93790 1.94998 1.89896 1.90607 1.89813 -0.79308 1.19802 -2.90306 1.78137 -0.27306 -2.39851 0.78995 2.88135 -1.33477 1.27978 -2.88454 -0.88921 -0.86393 1.25494 -3.03292 -2.87126 -0.75239 1.24294 1.59671 -2.55125 -0.48572 2.37802 0.27933 -1.83785 -2.85567 1.35491 -0.76746 -1.27882 2.85438 0.79964 2.92053 0.77055 -1.28420 0.88504 -1.26494 2.96350 -1.12348 3.07592 0.96222 1.01957 -1.06421 3.10527 3.08593 1.00214 -1.11156 1.05158 -1.04445 3.13910 -1.10806 3.07910 0.97946 3.10514 1.00912 -1.09052 -3.14130 -1.03645 1.05029 1.07168 -3.10665 -1.01991 -1.06199 1.04286 3.12960 -3.12452 1.05332 -1.03053 -1.03186 -3.13721 1.06213 1.09932 -1.00603 -3.08987 -0.00054 0.00016 -0.00009 -0.00001 -0.00007 0.00066 0.00000 0.00007 -0.00002 0.00004 0.00006 0.00000 0.00001 -0.00003 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00011 0.00003 0.00016 0.00007 0.00021 0.00000 0.00001 0.00003 0.00001 -0.00011 0.00003 0.00006 0.00001 0.00000 0.00007 -0.00009 -0.00022 0.00028 0.00018 -0.00031 0.00015 -0.00064 -0.00032 -0.00014 -0.00009 -0.00006 0.00013 0.00009 -0.00005 0.00000 -0.00008 0.00008 0.00001 -0.00006 0.00007 -0.00002 -0.00017 0.00002 0.00002 0.00006 0.00004 0.00003 -0.00006 0.00004 0.00000 0.00002 0.00002 -0.00001 -0.00024 0.00004 0.00009 0.00032 -0.00007 -0.00015 0.00004 -0.00034 -0.00003 0.00014 0.00002 0.00017 -0.00003 0.00003 0.00005 0.00000 -0.00002 -0.00003 -0.00036 0.00021 0.00003 0.00008 0.00000 0.00003 0.00007 -0.00008 0.00001 0.00002 -0.00006 0.00005 -0.00027 -0.00024 -0.00001 -0.00032 -0.00012 -0.00024 0.00022 0.00010 -0.00008 -0.00010 -0.00010 -0.00008 0.00003 0.00004 0.00006 -0.00008 -0.00008 -0.00005 -0.00049 -0.00022 -0.00032 0.00014 0.00015 -0.00005 0.00002 0.00001 -0.00001 -0.00013 -0.00006 -0.00008 -0.00005 0.00002 0.00000 -0.00007 0.00000 -0.00002 -0.00001 0.00002 -0.00006 0.00000 0.00002 -0.00005 -0.00002 0.00001 -0.00007 -0.00003 -0.00003 -0.00005 0.00005 0.00005 0.00003 0.00001 0.00001 -0.00001 0.00006 0.00004 0.00003 -0.00003 -0.00005 -0.00006 -0.00001 -0.00003 -0.00004 0.00003 0.00003 0.00002 -0.00005 -0.00005 -0.00006 -0.00002 -0.00002 -0.00003 -0.00014 -0.00006 0.00002 -0.00005 -0.00028 0.00021 0.00005 0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00008 -0.00013 0.00001 0.00002 -0.00002 0.00064 -0.00007 -0.00013 0.00009 -0.00065 0.00017 0.00081 0.00056 -0.00018 -0.00019 0.00002 0.00010 0.00003 0.00006 -0.00002 -0.00001 0.00006 -0.00007 0.00007 0.00002 -0.00008 -0.00004 -0.00001 0.00004 -0.00001 0.00002 0.00000 0.00013 -0.00009 0.00001 -0.00004 0.00002 -0.00003 0.00003 0.00007 0.00016 -0.00008 -0.00003 -0.00013 -0.00002 -0.00021 0.00003 0.00008 -0.00001 0.00013 -0.00003 0.00006 0.00003 0.00002 -0.00003 -0.00005 -0.00056 0.00042 0.00008 -0.00005 -0.00014 0.00022 0.00004 -0.00016 0.00009 0.00004 0.00000 -0.00001 0.00066 0.00108 0.00116 0.00020 -0.00008 0.00000 -0.00082 -0.00007 -0.00072 -0.00005 -0.00011 -0.00008 -0.00035 -0.00041 -0.00037 -0.00013 -0.00018 -0.00015 -0.00047 -0.00051 -0.00054 -0.00085 -0.00069 -0.00129 -0.00030 -0.00028 -0.00022 -0.00047 -0.00059 -0.00049 -0.00039 -0.00052 -0.00042 -0.00043 -0.00055 -0.00045 -0.00036 -0.00031 -0.00033 -0.00024 -0.00019 -0.00021 -0.00028 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0.00007 0.00002 0.00002 -0.00012 -0.00017 -0.00016 3.26265 3.23563 3.27402 3.56827 2.79766 2.75407 2.75321 2.94583 2.09567 2.09519 2.92404 2.92512 2.09586 2.09320 2.09001 2.08633 2.09277 2.09049 2.09056 2.90839 2.89943 2.10220 2.09054 2.08620 2.08788 2.08968 2.08650 2.08697 2.08666 2.08988 2.09184 2.08442 2.09414 2.09469 1.96192 1.90793 1.89438 1.80310 1.90543 1.99150 2.19716 2.24721 2.21192 2.02266 1.84523 1.90373 1.91011 1.91359 1.86102 1.94777 1.91917 1.88462 1.93133 1.89259 1.88652 1.92639 1.93245 1.94600 1.88294 1.87755 1.89648 1.93201 1.94373 1.93646 1.88392 1.88107 1.88435 1.90362 1.86486 1.90318 1.97050 1.90801 1.91235 1.93190 1.93040 1.91809 1.89798 1.89383 1.89072 1.93315 1.93278 1.91518 1.89653 1.89659 1.88863 1.88305 1.94345 1.91331 1.91185 1.90020 1.91134 1.87197 1.93774 1.95006 1.89900 1.90607 1.89813 -0.79243 1.19910 -2.90190 1.78156 -0.27314 -2.39851 0.78913 2.88128 -1.33549 1.27972 -2.88465 -0.88929 -0.86428 1.25454 -3.03329 -2.87138 -0.75257 1.24279 1.59624 -2.55176 -0.48626 2.37717 0.27865 -1.83914 -2.85596 1.35464 -0.76768 -1.27929 2.85379 0.79914 2.92013 0.77003 -1.28461 0.88461 -1.26550 2.96305 -1.12384 3.07561 0.96188 1.01933 -1.06440 3.10506 3.08565 1.00191 -1.11182 1.05144 -1.04456 3.13908 -1.10828 3.07891 0.97936 3.10491 1.00890 -1.09064 -3.14113 -1.03633 1.05046 1.07180 -3.10658 -1.01979 -1.06163 1.04317 3.12996 -3.12448 1.05331 -1.03053 -1.03179 -3.13719 1.06215 1.09920 -1.00619 -3.09004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000664 0.000140 0.006301 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.501660e-05 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 1 1 1 1 2 3 4 5 5 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 2 3 4 5 9 12 13 6 14 15 7 8 16 17 18 19 20 21 22 10 11 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7266 1.7123 1.7325 1.8883 1.4806 1.4573 1.4569 1.5588 1.109 1.1087 1.5473 1.5479 1.1091 1.1077 1.106 1.104 1.1075 1.1062 1.1063 1.5391 1.5343 1.1124 1.1063 1.104 1.1048 1.1058 1.1041 1.1044 1.1042 1.1059 1.107 1.103 1.1082 1.1085 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 1 1 1 1 6 6 14 5 5 5 7 7 8 6 6 6 17 17 18 6 6 6 20 20 21 2 2 2 10 10 11 9 9 9 24 24 25 9 9 9 27 27 28 3 3 3 30 30 31 4 4 4 33 33 34 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 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 3 4 5 4 5 5 9 12 13 6 14 15 14 15 15 7 8 16 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 11 23 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 112.3736 109.3205 108.5473 103.3051 109.2106 114.0949 125.8416 128.724 126.7437 115.9007 105.7228 109.0703 109.439 109.6371 106.6294 111.5994 109.9566 107.9852 110.653 108.4363 108.0944 110.3762 110.7218 111.4949 107.8853 107.5746 108.6599 110.6885 111.3727 110.9505 107.9429 107.7762 107.967 109.0682 106.8448 109.035 112.906 109.3225 109.5766 110.6908 110.6158 109.8965 108.7413 108.5089 108.3228 110.7632 110.7368 109.7303 108.6621 108.6684 108.2133 107.9231 111.3273 109.6199 109.5433 108.881 109.4994 107.2539 111.0332 111.7255 108.8024 109.2096 108.7549 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 14 14 14 15 15 15 5 5 5 8 8 8 16 16 16 5 5 5 7 7 7 16 16 16 2 2 2 11 11 11 23 23 23 2 2 2 10 10 10 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 9 9 12 12 12 13 13 13 6 14 15 6 14 15 6 14 15 10 11 23 30 31 32 33 34 35 7 8 16 7 8 16 7 8 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -45.4404 68.6415 -166.3329 102.0647 -15.6454 -137.4247 45.261 165.089 -76.4769 73.3257 -165.2718 -50.9482 -49.4997 71.9028 -173.7736 -164.5111 -43.1085 71.215 91.4849 -146.1756 -27.8295 136.2504 16.0047 -105.301 -163.6176 77.6308 -43.9723 -73.2712 163.544 45.8157 167.3338 44.149 -73.5792 50.7089 -72.4759 169.7959 -64.3708 176.2372 55.1309 58.4171 -60.9749 177.9187 176.8105 57.4186 -63.6878 60.251 -59.8424 179.8571 -63.4871 176.4194 56.119 177.9115 57.8181 -62.4824 -179.9832 -59.3841 60.1771 61.4029 -177.998 -58.4368 -60.8475 59.7515 179.3128 -179.0217 60.3507 -59.0449 -59.1213 -179.749 60.8554 62.9865 -57.6411 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 184.17999999999995 AuxInfo=1/0/N:7,8,10,11,12,13,5,6,9,3,4,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:35SiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.677549 0.000000 1.678051 2.726229 0.000000 1.677058 2.729995 2.736686 0.000000 1.878781 2.915493 2.903443 2.925424 0.000000 2.928028 3.485135 3.477047 4.329065 1.542940 0.000000 3.271521 3.024840 3.953088 4.784706 2.515808 1.532180 0.000000 4.295070 4.879961 4.903313 5.476552 2.554206 1.532358 2.498809 0.000000 2.679246 1.420286 3.256619 3.246104 4.257680 4.840513 4.289264 6.275170 0.000000 3.105497 2.398475 2.825957 3.828465 4.784808 5.197370 4.788783 6.721406 1.521080 0.000000 3.991465 2.398679 4.644809 4.602821 5.277046 5.618712 4.686156 6.951461 1.521089 2.520225 0.000000 2.678219 4.058663 1.420639 3.275619 3.384820 3.997363 4.872655 5.184798 4.612375 4.101352 6.043087 0.000000 2.679828 3.268802 4.068003 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0.01383 0.13616 0.01640 0.01115 -0.13539 -0.02795 -0.05833 0.21658 0.07858 -0.46408 0.05656 -0.62361 -0.28685 0.29177 -0.25601 0.38024 0.13986 0.15163 -0.34816 -0.13681 0.46492 0.09371 0.81049 0.14364 0.78008 1.04616 0.11206 0.26331 0.51967 -0.72270 -0.22882 0.30467 -0.35148 0.11290 0.39009 -0.34960 0.04834 -0.08807 -0.08975 -0.29047 0.22987 0.35055 0.06514 -0.00455 -0.06660 -0.10321 0.05500 0.08788 0.07416 -0.09820 -0.11723 -0.19511 -0.14409 0.14191 0.18011 0.26417 -0.14928 -0.00329 0.29530 -0.32359 0.13445 0.15323 -0.30189 0.20311 -0.03042 0.13683 0.11946 -0.12666 0.10369 -0.31698 -0.14181 -0.15589 -0.59468 0.48186 -0.11914 -0.05970 -0.23898 -0.50406 0.55155 -0.83485 -0.96715 -0.13874 -0.25432 -0.52175 -0.01571 0.34800 0.06454 0.66886 -0.62629 0.20907 0.31157 -0.46974 -0.00256 -1.15638 1.00654 0.37297 0.70819 0.80803 -0.39213 -0.13735 -0.50411 -0.38688 -0.15161 0.54028 0.15241 0.09525 0.13070 0.03050 0.21704 -0.10858 -0.07740 0.19688 0.29704 -0.10761 -0.29531 0.00421 -0.07601 -0.04695 0.00509 0.08820 0.00062 -0.15753 -0.02560 0.00523 0.02459 -0.00326 -0.02360 0.00243 0.03719 0.00317 0.03176 0.00219 1 Si 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 1 Si 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74952 1.22058 0.89629 1.08388 0.83392 0.08516 1.97774 1.97191 1.97358 0.00863 0.01273 0.01151 0.47574 0.37828 0.40388 0.14648 0.11154 0.06930 1.13218 0.85965 0.91396 0.95880 1.02321 1.18870 1.27705 0.26183 0.45115 0.52910 1.13218 0.85969 0.91615 0.94202 1.24481 1.10114 1.14213 0.48370 0.35192 0.40030 1.13215 0.85974 0.91349 0.93375 1.27508 1.22351 0.99429 0.51863 0.48507 0.22764 1.17418 0.81423 0.69817 0.80564 0.92761 0.89548 0.90452 0.26109 0.21496 0.25707 1.17432 0.81419 0.72528 0.52562 0.85427 0.85725 0.90244 0.01179 0.01667 0.12364 1.17422 0.81429 0.72628 0.68843 0.92554 0.87246 0.92489 0.16712 0.14398 0.25168 1.17425 0.81426 0.72766 0.68146 0.87824 0.92070 0.91639 0.14791 0.23068 0.22061 1.17439 0.81416 0.74743 0.48118 0.71515 0.93502 0.91598 0.00934 0.08446 0.07156 1.17421 0.81427 0.72899 0.67574 0.92878 0.93853 0.86817 0.21470 0.23143 0.11966 1.17422 0.81426 0.72837 0.67364 0.91828 0.88117 0.92792 0.20741 0.14772 0.23563 1.17428 0.81440 0.74532 0.65928 0.91409 0.79477 0.95337 0.15590 0.09884 0.20978 1.17428 0.81439 0.74583 0.65984 0.97103 0.97742 0.71310 0.19660 0.21691 0.05337 0.51162 0.23756 0.51046 0.24518 0.52143 0.26560 0.51398 0.27313 0.51651 0.28397 0.51488 0.23710 0.51449 0.27607 0.51649 0.27455 0.51555 0.26316 0.52475 0.27596 0.51472 0.28020 0.51353 0.23468 0.50976 0.25486 0.51402 0.28056 0.51416 0.26352 0.51224 0.26571 0.52042 0.27059 0.51753 0.24934 0.51835 0.24840 0.51800 0.24707 0.51995 0.26548 0.51845 0.25827 -0.7496 0.9250 -1.0060 1.5587 -85.9930 -90.2860 -84.6656 -3.2029 -2.2656 0.1049 0.9885 -3.3045 2.3159 -3.2029 -2.2656 0.1049 21.8931 2.5606 -10.5448 -4.1955 -3.9763 3.2035 2.8504 11.7964 10.0642 -3.5267 -2276.7501 -1211.7070 -792.4836 -10.8610 -21.5504 1.9534 11.9373 -23.4923 -7.0766 -577.2203 -516.5560 -305.9166 -7.1100 -11.2031 8.9796 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 0 184.17999999999995 AuxInfo=1/0/N:7,8,10,11,12,13,5,6,9,3,4,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:35SiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.726597 0.000000 1.712256 2.857204 0.000000 1.732526 2.821736 2.701644 0.000000 1.888276 2.936127 2.936857 3.039472 0.000000 2.926964 3.612905 3.383621 4.413346 1.558843 0.000000 3.502864 3.412894 4.116361 5.126668 2.569070 1.547348 0.000000 4.268734 5.075332 4.695396 5.520617 2.544232 1.547904 2.545558 0.000000 2.857817 1.480604 3.436983 3.565488 4.361643 4.920640 4.576392 6.435908 0.000000 3.625880 2.459649 3.616447 4.694078 4.950280 5.059059 4.536237 6.594433 1.539080 0.000000 4.018936 2.421348 4.904776 4.479035 5.288634 5.905241 5.316783 7.340723 1.534321 2.561474 0.000000 2.859612 3.919986 1.457281 3.095108 4.241374 4.782502 5.566424 5.989789 4.102328 4.260829 5.569998 0.000000 2.853820 3.379761 4.109506 1.456909 3.844953 5.335706 5.876572 6.338144 4.028131 5.418634 4.464671 4.479211 0.000000 2.435230 3.833491 3.202529 3.092429 1.108983 2.193284 3.512395 2.657081 5.197511 5.831590 6.179065 4.280956 3.926158 0.000000 2.482514 3.074852 3.872882 3.358686 1.108712 2.195648 2.740937 2.888380 4.552445 5.325071 5.176767 5.152461 3.746867 1.778435 0.000000 2.988657 3.825863 2.838225 4.516370 2.174335 1.109087 2.170213 2.166212 4.940506 4.848973 6.130891 4.146211 5.661321 2.595631 3.089022 0.000000 3.988736 3.743349 4.930110 5.440960 2.856791 2.194251 1.107665 2.783176 4.974775 5.148304 5.439180 6.385099 5.942088 3.786078 2.581155 3.095557 0.000000 4.445366 4.331424 4.763511 6.120184 3.532082 2.197392 1.105982 2.808465 5.333457 5.007158 6.089508 6.165719 6.946852 4.361811 3.787055 2.499277 1.789575 0.000000 3.086485 2.581453 3.696762 4.747279 2.798717 2.205697 1.104032 3.516563 3.573050 3.464499 4.323613 5.104131 5.493171 3.856386 3.004731 2.550732 1.784464 1.795391 0.000000 4.650615 5.306115 5.402064 5.767267 2.796538 2.198568 2.829371 1.107456 6.734236 7.054209 7.444809 6.728572 6.350334 2.940178 2.701238 3.095599 2.613129 3.213742 3.830223 0.000000 4.470315 5.586851 4.727557 5.495053 2.803093 2.206319 3.516969 1.106236 6.943367 7.165154 7.949800 5.857357 6.372396 2.460770 3.300230 2.507027 3.819027 3.809186 4.379914 1.790267 0.000000 5.099869 5.760006 5.321437 6.478939 3.517103 2.201005 2.773485 1.106272 7.030841 6.972689 7.944995 6.605926 7.355701 3.707884 3.879007 2.531197 3.089369 2.580726 3.807418 1.788399 1.789582 0.000000 2.934163 2.122271 3.285358 3.168659 4.706243 5.450266 5.372979 6.951070 1.112424 2.176989 2.176102 3.569627 3.662050 5.361266 4.997903 5.361963 5.827134 6.160236 4.440454 7.304374 7.307947 7.617175 0.000000 4.591933 3.428023 4.449756 5.453823 6.026072 6.154167 5.607294 7.688345 2.189911 1.106252 2.838087 4.822849 6.098589 6.874902 6.391607 5.892031 6.203277 6.013233 4.527395 8.159093 8.244606 8.038612 2.528936 0.000000 3.356692 2.714480 2.872650 4.533470 4.666414 4.656264 4.374607 6.175381 2.187240 1.103969 3.515622 3.463017 5.515961 5.441034 5.255863 4.227413 5.174110 4.767494 3.415358 6.785302 6.642507 6.512971 2.519495 1.796474 0.000000 4.032871 2.710296 4.195454 5.317070 4.993844 4.862208 4.028690 6.333742 2.178727 1.104846 2.801996 5.071110 5.982123 5.984302 5.262815 4.761978 4.572733 4.374113 2.939599 6.731754 7.045603 6.598710 3.094381 1.794571 1.790620 0.000000 4.927263 3.399294 5.592060 5.281861 6.318905 6.886194 6.264758 8.354822 2.186308 2.819919 1.105818 6.064316 5.258052 7.188631 6.264606 7.017762 6.441080 6.955318 5.222823 8.505412 8.957978 8.916238 2.543419 2.647181 3.837373 3.153231 0.000000 4.063852 2.677581 5.195459 4.156056 5.287311 6.148230 5.707053 7.501699 2.184702 3.517978 1.104132 5.817908 3.804415 6.082790 5.030699 6.488115 5.693883 6.598583 4.828927 7.495446 8.045991 8.220642 2.507413 3.842583 4.352744 3.814364 1.795363 0.000000 4.368411 2.651631 5.343331 5.098850 5.302165 5.721697 4.878603 7.088341 2.172066 2.817102 1.104377 6.213609 5.092027 6.295472 5.075109 6.055962 4.875314 5.577303 3.908034 7.113420 7.822501 7.606024 3.090841 3.208278 3.812542 2.605626 1.795633 1.789135 0.000000 3.625274 4.849530 2.081661 3.899577 4.653053 5.013102 5.967355 6.031576 5.134711 5.145582 6.626512 1.104200 5.314251 4.509773 5.663447 4.228447 6.850522 6.449608 5.657097 6.873456 5.746268 6.567573 4.660208 5.707845 4.230038 5.878828 7.130386 6.893501 7.214281 0.000000 2.964568 4.099104 2.125764 2.546953 4.440578 5.290579 6.134963 6.445933 4.281920 4.776737 5.610682 1.105876 3.805647 4.354597 5.226727 4.824191 6.826479 6.862119 5.679885 7.067243 6.246147 7.190770 3.563356 5.295428 4.165897 5.651662 6.104438 5.659597 6.366493 1.805322 0.000000 3.466661 4.090522 2.105360 3.782673 5.012144 5.428902 5.974395 6.743943 3.883912 3.794135 5.345529 1.107019 5.053543 5.216456 5.874978 4.752076 6.832116 6.499379 5.352050 7.496849 6.725177 7.273666 3.284658 4.142106 2.977151 4.708397 5.657570 5.734086 6.039764 1.798854 1.807135 0.000000 3.714636 4.280605 4.687988 2.071844 4.822877 6.311929 6.921843 7.294234 4.681917 6.063528 5.090151 4.730935 1.103022 4.770742 4.802272 6.542491 7.031992 7.975457 6.509254 7.345150 7.230380 8.318988 4.091099 6.613762 6.134832 6.749207 5.726540 4.380393 5.851819 5.532437 3.858811 5.258265 0.000000 3.277268 3.923205 4.674551 2.123562 3.704414 5.252705 5.870822 6.026813 4.822457 6.188766 5.172773 5.199671 1.108161 3.645409 3.396727 5.738461 5.784923 6.961172 5.672850 5.885097 6.018497 7.095354 4.622559 6.959700 6.276273 6.618621 6.057910 4.463370 5.632417 5.918187 4.571244 5.900737 1.797945 0.000000 3.059648 2.969161 4.438929 2.132342 4.151835 5.534444 5.781129 6.649964 3.432674 4.932134 3.555694 4.920443 1.108476 4.497556 3.907116 5.924131 5.768628 6.852763 5.260211 6.604897 6.857703 7.613777 3.192572 5.548633 5.243548 5.436714 4.342100 2.774652 4.180666 5.871947 4.369941 5.308095 1.802764 1.801841 0.000000 0.6977777 0.4630988 0.3994472 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= 177 177 177 177 177 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8001 NPrTT= 38564 LenC2= 7529 LenP2D= 23695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.85D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 178 178 178 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -869.996956168691 -870.118081445028 -0.121125276337 -870.435257612182 -0.317176167154 -870.447064429025 -0.011806816843 -870.452963311912 -0.005898882887 -870.453167853931 -0.000204542019 -870.453184083015 -0.000016229084 -870.453186733284 -0.000002650268 -870.453263649311 -0.000076916028 -870.453264137904 -0.000000488593 -870.453264093354 0.000000044551 -870.453264217308 -0.000000123954 -870.453264218482 -0.000000001174 -870.453264218828 -0.000000000346 -870.453264218838 -0.000000000010 -870.453264218847 -0.000000000009 -870.453264219 16 8.675109616995e+02 -4.175032080084e+03 1.372768785884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854223. IVT= 120540 IEndB= 120540 NGot= 4160749568 MDV= 4021959498 LenX= 4021959498 LenY= 4021925933 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94903403e-01 3.63908489e-01 -3.95801576e-01 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 14 8 8 8 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 -0.031650144 -0.016371669 0.000476208 -0.017840004 -0.011639346 -0.012418734 0.009677596 -0.005249252 0.009093964 0.009498140 0.020912883 0.010561882 -0.002951071 -0.000159726 -0.001152767 0.005196630 -0.007534312 -0.003942746 -0.003420703 -0.009979063 0.009438549 -0.000642815 0.007377538 0.000293742 0.028663003 -0.009881518 0.008567438 0.020010078 0.002833186 0.010921519 -0.005532116 -0.005899036 -0.004445838 -0.003293084 0.014407124 0.014202975 0.005890753 0.008012233 -0.017697231 -0.002338109 0.008982196 -0.000237307 -0.001808616 -0.002281326 -0.007816389 0.000747851 0.002986489 0.007252157 0.003444045 0.000237027 -0.005131220 -0.006134935 -0.005223344 0.001454897 0.007986156 0.001487963 -0.001359514 0.000180991 -0.002444911 -0.006985232 -0.005658797 0.006371367 -0.000813291 -0.002902897 -0.004738314 0.003509705 0.004164901 0.008051827 -0.004414261 0.007118922 -0.004697327 0.001211326 -0.005842654 0.004396671 0.001346078 -0.004514303 -0.001308653 0.000133024 0.006247250 0.000967314 0.001238766 -0.000377453 -0.000995108 -0.006790307 -0.002403865 -0.003663199 0.005322802 -0.009838449 0.002173838 -0.001229850 -0.000014097 0.007497334 -0.004173522 0.000932598 0.000592469 0.006156529 0.002838368 0.004926673 -0.002545889 -0.007359366 -0.002205760 -0.005959481 0.001926197 -0.007942266 -0.004067980 0.031650144 0.008110916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -870.479853906223 -870.479854362555 -0.000000456332 -870.479899053147 -0.000044690591 -870.479899293606 -0.000000240459 -870.479899424610 -0.000000131004 -870.479899528270 -0.000000103660 -870.479899532924 -0.000000004653 -870.479899533149 -0.000000000225 -870.479899533160 -0.000000000012 -870.479899533 9 8.664215510498e+02 -4.105270714535e+03 1.338718923787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854223. IVT= 120540 IEndB= 120540 NGot= 4160749568 MDV= 4021959498 LenX= 4021959498 LenY= 4021925933 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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 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 V V 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0.00481 -0.00232 0.01607 -0.01141 0.00054 0.02578 -0.01126 -0.01119 0.03840 -0.02391 0.00944 0.01753 -0.00427 0.05315 0.09995 0.07763 0.01233 0.04473 -0.12352 0.06851 0.18378 0.13154 -0.21863 -0.57059 -0.56550 -0.15825 0.26663 -0.12428 0.06048 0.22132 0.18454 0.10478 -1.05387 -0.00012 0.19961 -0.17792 -0.55623 0.22793 0.04008 -0.29807 -0.17860 -0.83272 -0.12467 0.09711 -0.14625 -0.59808 0.05316 -0.35677 0.70283 0.13322 -0.73583 -0.38435 0.42702 0.02077 0.35483 -0.19414 -0.02855 -0.07444 -0.03993 -0.03227 -0.01475 -0.12315 0.01566 -0.00322 -0.06554 -0.01844 0.12703 -0.11040 -0.20135 0.14687 0.05353 -0.03685 0.14246 -0.13369 -0.27267 -0.23893 0.03555 0.18639 0.10490 -0.02262 -0.07534 0.04590 -0.22560 -0.04246 -0.21038 0.31283 -0.50182 0.27654 -0.04969 -0.44595 -0.73757 -0.79658 0.00430 -0.63276 0.36913 0.46485 0.35366 -0.24611 -0.16288 -0.40291 -0.05455 -0.49038 -0.70844 -0.77012 0.28024 -0.41911 0.24336 -0.23067 0.28397 0.33196 0.20981 -0.23575 0.04376 0.39578 -0.28430 1.29842 1.39208 0.24116 0.13788 -0.16218 -0.18227 0.23550 0.14785 0.41397 0.21574 0.24719 -0.04895 -0.23033 0.00098 -0.00353 0.02213 0.03616 0.05189 -0.14391 -0.08868 -0.05218 0.00318 0.02383 -0.05404 0.00227 0.00891 0.02784 0.00042 0.02881 0.00809 1 Si 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 1 Si 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74954 1.22057 0.89653 1.08440 0.83508 0.11451 1.97644 1.97122 1.97110 0.00950 0.01284 0.01281 0.45439 0.37573 0.37462 0.17215 0.11650 0.11169 1.13228 0.85962 0.91849 0.95893 1.02417 1.19158 1.22697 0.30629 0.48416 0.51067 1.13219 0.85976 0.91273 0.93803 1.23718 1.07441 1.15514 0.51448 0.35940 0.43574 1.13222 0.85973 0.91578 0.93556 1.23269 1.19619 1.02818 0.49493 0.49880 0.30645 1.17423 0.81426 0.70137 0.80822 0.90541 0.90398 0.89397 0.24876 0.21352 0.21631 1.17436 0.81422 0.72422 0.54339 0.84414 0.86172 0.88852 0.00616 0.02710 0.13708 1.17426 0.81432 0.72477 0.69395 0.92519 0.86508 0.91223 0.22038 0.14420 0.21588 1.17429 0.81429 0.72582 0.69311 0.86891 0.91481 0.91093 0.14367 0.23540 0.22087 1.17452 0.81417 0.74889 0.51517 0.71381 0.93814 0.86298 0.01758 0.10359 0.03847 1.17426 0.81432 0.72818 0.68226 0.92181 0.92065 0.86748 0.21106 0.22405 0.13295 1.17426 0.81430 0.72823 0.68030 0.90097 0.90506 0.90259 0.17827 0.19848 0.19075 1.17437 0.81445 0.74630 0.66735 0.92065 0.75997 0.94066 0.18527 0.09826 0.17158 1.17437 0.81443 0.74586 0.66455 0.91576 0.96742 0.73857 0.17967 0.20704 0.07470 0.50521 0.24818 0.50468 0.25479 0.51512 0.25511 0.51000 0.29340 0.51175 0.28362 0.50964 0.23702 0.51012 0.28616 0.51173 0.27614 0.51121 0.27342 0.51883 0.29251 0.50898 0.28927 0.50884 0.24651 0.50846 0.27248 0.50889 0.29190 0.51072 0.27239 0.50815 0.26702 0.51487 0.26219 0.51014 0.25002 0.51505 0.27624 0.51434 0.25945 0.51424 0.27168 0.51318 0.27187 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 Si O O O 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 1.540379 -0.613150 -0.619059 -0.600535 -0.880045 -0.020923 -0.690270 -0.702098 0.072682 -0.677034 -0.673198 -0.478860 -0.482360 0.246605 0.240527 0.229764 0.196595 0.204628 0.253347 0.203718 0.212130 0.215373 0.188659 0.201742 0.244643 0.219060 0.199218 0.216888 0.224835 0.222937 0.239843 0.208713 0.226217 0.214076 0.214954 0.00000 5.42928665e-01 1.98982253e-01 -3.00590963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3800 0.5058 -0.7640 1.6565 -84.2651 -89.6233 -84.7815 1.3512 1.1772 0.0756 1.9582 -3.4000 1.4418 1.3512 1.1772 0.0756 48.7117 0.1138 -3.4914 14.2412 -1.7033 7.0589 17.7849 8.4792 14.5199 -1.9642 -2433.5397 -1296.2383 -875.1529 -102.7389 -12.1969 -81.3461 100.4663 -21.4310 56.2320 -616.8029 -544.7342 -341.1907 9.1747 -11.0813 -7.4238 0 -870.4798995 8.782E-9 1.86E-4 1.4558925,-2.5278384,1.0719459,1.0045637,0.8751938,0.0562145 C01 [X(C9H22O3Si1)] 0.5429287 0.1989823 -0.300591 @ 0.000476430 -0.000333076 -0.000174890 -0.000123137 0.000344528 -0.000129366 -0.001225165 -0.000411542 0.000075645 0.000192947 -0.000076804 0.000134986 0.000041472 -0.000035160 0.000013931 0.000011505 0.000073929 0.000097270 0.000022044 -0.000180164 0.000021541 -0.000030931 0.000018795 0.000046797 -0.000171954 -0.000127300 0.000155335 -0.000064303 -0.000023955 0.000082376 -0.000011249 0.000067027 -0.000027182 0.000794104 0.000519847 0.000004620 -0.000175199 0.000020842 -0.000043354 0.000030101 0.000003388 0.000037951 -0.000037500 -0.000034621 -0.000024238 -0.000015573 -0.000020903 0.000024987 -0.000042770 0.000091417 -0.000020264 -0.000021138 -0.000013744 0.000006168 0.000055633 0.000003950 -0.000083333 0.000036003 -0.000035566 -0.000013346 -0.000017076 -0.000006165 -0.000001496 0.000007032 -0.000012181 0.000003036 0.000196452 0.000104420 -0.000107049 0.000085051 -0.000030744 -0.000005674 -0.000138346 0.000273020 -0.000078973 0.000029685 -0.000004376 -0.000066516 0.000013978 0.000026178 0.000000767 -0.000011097 -0.000015383 -0.000042547 0.000041731 -0.000018854 -0.000010822 -0.000027835 -0.000245310 0.000006651 -0.000020835 0.000094359 0.000027762 0.000020553 -0.000007673 0.000065098 0.000045343 -0.000016899 -0.000018738 -0.000049062 0.000025210 0.000036729 0.000083105 -0.000016491 0.000006140 184.17999999999995 AuxInfo=1/0/N:7,8,10,11,12,13,5,6,9,3,4,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:35SiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000086349 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H22O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17999999999995 0 1 AuxInfo=1/0/N:7,8,10,11,12,13,5,6,9,3,4,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:35SiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5245.inp" -scrdir="/scratch/" chk=000086349-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 000086349 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 28 16 16 16 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 27.9769284 15.9949146 15.9949146 15.9949146 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 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 (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| 0.001282 0.000197 0.118002 0.029033 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.218078e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1029.6503435113 182 412 182 57 57 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 35 35 35 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 0 184.17999999999995 AuxInfo=1/0/N:7,8,10,11,12,13,5,6,9,3,4,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:35SiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.726598 0.000000 1.712256 2.857204 0.000000 1.732525 2.821736 2.701644 0.000000 1.888275 2.936127 2.936857 3.039472 0.000000 2.926964 3.612905 3.383620 4.413346 1.558843 0.000000 3.502864 3.412894 4.116361 5.126667 2.569070 1.547348 0.000000 4.268733 5.075332 4.695395 5.520617 2.544232 1.547904 2.545558 0.000000 2.857817 1.480603 3.436983 3.565487 4.361642 4.920639 4.576392 6.435907 0.000000 3.625881 2.459650 3.616447 4.694078 4.950280 5.059059 4.536237 6.594433 1.539081 0.000000 4.018937 2.421348 4.904776 4.479036 5.288634 5.905241 5.316784 7.340723 1.534321 2.561475 0.000000 2.859611 3.919986 1.457281 3.095107 4.241374 4.782501 5.566424 5.989788 4.102328 4.260830 5.569998 0.000000 2.853819 3.379761 4.109506 1.456909 3.844953 5.335706 5.876572 6.338144 4.028131 5.418634 4.464671 4.479210 0.000000 2.435229 3.833491 3.202529 3.092428 1.108984 2.193284 3.512395 2.657082 5.197511 5.831591 6.179065 4.280955 3.926158 0.000000 2.482514 3.074852 3.872883 3.358687 1.108712 2.195649 2.740937 2.888380 4.552445 5.325072 5.176767 5.152462 3.746868 1.778435 0.000000 2.988657 3.825863 2.838225 4.516370 2.174335 1.109087 2.170212 2.166212 4.940506 4.848973 6.130891 4.146211 5.661321 2.595632 3.089023 0.000000 3.988737 3.743349 4.930111 5.440960 2.856791 2.194252 1.107666 2.783176 4.974776 5.148304 5.439180 6.385099 5.942089 3.786078 2.581155 3.095558 0.000000 4.445367 4.331424 4.763511 6.120184 3.532081 2.197391 1.105982 2.808464 5.333457 5.007158 6.089509 6.165719 6.946852 4.361810 3.787055 2.499276 1.789575 0.000000 3.086485 2.581453 3.696762 4.747278 2.798717 2.205696 1.104033 3.516563 3.573049 3.464499 4.323613 5.104130 5.493171 3.856386 3.004731 2.550731 1.784465 1.795391 0.000000 4.650615 5.306115 5.402065 5.767267 2.796539 2.198569 2.829371 1.107457 6.734236 7.054209 7.444810 6.728572 6.350335 2.940179 2.701238 3.095599 2.613129 3.213741 3.830223 0.000000 4.470315 5.586851 4.727557 5.495052 2.803093 2.206319 3.516969 1.106236 6.943367 7.165154 7.949800 5.857356 6.372396 2.460771 3.300230 2.507027 3.819027 3.809186 4.379914 1.790267 0.000000 5.099869 5.760006 5.321437 6.478939 3.517103 2.201005 2.773484 1.106272 7.030841 6.972689 7.944995 6.605926 7.355701 3.707884 3.879007 2.531197 3.089369 2.580725 3.807417 1.788400 1.789583 0.000000 2.934163 2.122271 3.285358 3.168659 4.706242 5.450265 5.372979 6.951069 1.112424 2.176989 2.176103 3.569627 3.662049 5.361266 4.997903 5.361962 5.827135 6.160236 4.440453 7.304374 7.307947 7.617175 0.000000 4.591934 3.428023 4.449756 5.453823 6.026071 6.154166 5.607294 7.688345 2.189911 1.106252 2.838087 4.822849 6.098589 6.874902 6.391608 5.892031 6.203277 6.013233 4.527395 8.159093 8.244605 8.038612 2.528936 0.000000 3.356693 2.714480 2.872651 4.533470 4.666414 4.656263 4.374607 6.175381 2.187240 1.103969 3.515622 3.463017 5.515961 5.441034 5.255863 4.227413 5.174110 4.767494 3.415358 6.785303 6.642507 6.512971 2.519495 1.796473 0.000000 4.032872 2.710296 4.195453 5.317069 4.993843 4.862208 4.028691 6.333743 2.178727 1.104845 2.801997 5.071110 5.982123 5.984302 5.262816 4.761978 4.572734 4.374113 2.939600 6.731755 7.045603 6.598710 3.094381 1.794570 1.790619 0.000000 4.927264 3.399294 5.592061 5.281861 6.318905 6.886194 6.264759 8.354823 2.186309 2.819920 1.105818 6.064316 5.258052 7.188631 6.264607 7.017762 6.441081 6.955319 5.222823 8.505413 8.957978 8.916238 2.543420 2.647181 3.837373 3.153232 0.000000 4.063852 2.677581 5.195458 4.156056 5.287310 6.148230 5.707053 7.501699 2.184702 3.517978 1.104133 5.817908 3.804414 6.082789 5.030699 6.488115 5.693884 6.598584 4.828927 7.495446 8.045991 8.220642 2.507412 3.842583 4.352744 3.814364 1.795363 0.000000 4.368411 2.651631 5.343331 5.098850 5.302165 5.721697 4.878603 7.088341 2.172066 2.817102 1.104377 6.213609 5.092027 6.295471 5.075109 6.055962 4.875315 5.577304 3.908035 7.113420 7.822501 7.606024 3.090842 3.208278 3.812542 2.605627 1.795633 1.789136 0.000000 3.625274 4.849531 2.081661 3.899576 4.653053 5.013101 5.967355 6.031575 5.134710 5.145582 6.626512 1.104200 5.314250 4.509772 5.663447 4.228446 6.850522 6.449607 5.657096 6.873456 5.746267 6.567572 4.660207 5.707845 4.230038 5.878827 7.130386 6.893501 7.214281 0.000000 2.964567 4.099104 2.125764 2.546953 4.440577 5.290578 6.134963 6.445933 4.281920 4.776738 5.610682 1.105876 3.805646 4.354597 5.226728 4.824191 6.826480 6.862119 5.679885 7.067243 6.246146 7.190770 3.563356 5.295428 4.165898 5.651661 6.104438 5.659596 6.366493 1.805323 0.000000 3.466661 4.090523 2.105360 3.782672 5.012145 5.428902 5.974395 6.743942 3.883912 3.794135 5.345529 1.107019 5.053542 5.216456 5.874979 4.752077 6.832117 6.499379 5.352051 7.496850 6.725177 7.273666 3.284658 4.142106 2.977152 4.708397 5.657571 5.734086 6.039764 1.798854 1.807135 0.000000 3.714636 4.280605 4.687989 2.071845 4.822877 6.311929 6.921843 7.294234 4.681917 6.063529 5.090152 4.730935 1.103022 4.770741 4.802272 6.542491 7.031993 7.975457 6.509254 7.345150 7.230380 8.318988 4.091099 6.613762 6.134832 6.749207 5.726541 4.380392 5.851819 5.532436 3.858811 5.258265 0.000000 3.277268 3.923205 4.674552 2.123563 3.704414 5.252705 5.870822 6.026813 4.822457 6.188767 5.172773 5.199671 1.108162 3.645409 3.396727 5.738462 5.784923 6.961172 5.672850 5.885097 6.018497 7.095354 4.622559 6.959700 6.276273 6.618621 6.057910 4.463369 5.632417 5.918187 4.571244 5.900738 1.797945 0.000000 3.059648 2.969160 4.438929 2.132342 4.151835 5.534443 5.781128 6.649964 3.432674 4.932134 3.555694 4.920442 1.108476 4.497556 3.907115 5.924131 5.768629 6.852762 5.260210 6.604897 6.857703 7.613777 3.192572 5.548632 5.243548 5.436714 4.342100 2.774652 4.180666 5.871946 4.369940 5.308095 1.802764 1.801841 0.000000 C9H22O3Si 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 0 184.17999999999995 AuxInfo=1/0/N:7,8,10,11,12,13,5,6,9,3,4,2,1/E:(1,2)(3,4)(5,6)(10,11)/rA:35SiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s9;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6977777 0.4630988 0.3994472 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= 8001 NPrTT= 38564 LenC2= 7529 LenP2D= 23695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.85D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 178 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -870.040869509691 -870.146009498514 -0.105139988823 -870.459822334865 -0.313812836351 -870.471628998935 -0.011806664070 -870.479462785507 -0.007833786572 -870.479717074055 -0.000254288549 -870.479738350311 -0.000021276256 -870.479742388237 -0.000004037926 -870.479861151082 -0.000118762845 -870.479861332661 -0.000000181579 -870.479861397796 -0.000000065135 -870.479861460790 -0.000000062994 -870.479861461853 -0.000000001063 -870.479861461997 -0.000000000144 -870.479861462002 -0.000000000005 -870.479861462 15 8.664216020713e+02 -4.105270981863e+03 1.338719174818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 402653184 MDV= 263863170 LenX= 263863170 LenY= 263829605 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743828. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.12D-15 1.00D-09 XBig12= 1.13D+02 1.80D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.12D-15 1.00D-09 XBig12= 6.89D+00 3.74D-01. 105 vectors produced by pass 2 Test12= 7.12D-15 1.00D-09 XBig12= 1.54D-02 1.00D-02. 105 vectors produced by pass 3 Test12= 7.12D-15 1.00D-09 XBig12= 1.62D-06 8.98D-05. 43 vectors produced by pass 4 Test12= 7.12D-15 1.00D-09 XBig12= 5.64D-11 9.58D-07. 4 vectors produced by pass 5 Test12= 7.12D-15 1.00D-09 XBig12= 4.27D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 467 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.878 -1.327 126.996 0.562 1.608 122.140 196.101 -0.031 191.050 0.363 -0.720 191.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1756.900S 2017-06-13T19:29:05.000+02:00 -65.51457 -18.74791 -18.74465 -18.74459 -9.95250 -9.93943 -9.93166 -9.89826 -9.88236 -9.88120 -9.87841 -9.87391 -9.86643 -5.12939 -3.54128 -3.54110 -3.53778 -0.91559 -0.89083 -0.89028 -0.71686 -0.69367 -0.62641 -0.61541 -0.60864 -0.60237 -0.60095 -0.52442 -0.49494 -0.47242 -0.43639 -0.42002 -0.40438 -0.39720 -0.38762 -0.38643 -0.38131 -0.37352 -0.37198 -0.36904 -0.36658 -0.33584 -0.33431 -0.33247 -0.32339 -0.31502 -0.30640 -0.30131 -0.28491 -0.27519 -0.26983 -0.26742 -0.24651 -0.24039 -0.22401 -0.22167 -0.21358 0.01777 0.04036 0.05542 0.07541 0.09283 0.09994 0.10408 0.11026 0.11784 0.12539 0.13330 0.13768 0.13921 0.14436 0.14874 0.15303 0.15693 0.16088 0.16444 0.17080 0.18014 0.18326 0.18443 0.18582 0.19341 0.19607 0.19830 0.20339 0.20651 0.20916 0.21852 0.22564 0.23148 0.23915 0.25055 0.25840 0.26888 0.28113 0.28533 0.28894 0.29549 0.30134 0.31222 0.32222 0.32972 0.33710 0.34738 0.35302 0.36404 0.37221 0.37474 0.38620 0.39214 0.40310 0.43029 0.43874 0.45257 0.45927 0.49128 0.49550 0.50519 0.51769 0.54548 0.59223 0.64856 0.71565 0.73546 0.77816 0.79653 0.80319 0.83520 0.85436 0.86244 0.88772 0.89756 0.93036 0.94872 0.95812 0.96533 0.96823 0.97984 0.99781 1.02702 1.03713 1.04393 1.05802 1.06675 1.07440 1.07684 1.10005 1.10641 1.12289 1.13132 1.14030 1.14803 1.16083 1.17475 1.18343 1.20953 1.22943 1.26498 1.28467 1.29442 1.33293 1.36959 1.55494 1.61708 1.74491 4.98954 5.00918 5.05202 5.58110 22.47867 22.50846 22.51304 22.52498 22.63248 22.64064 22.64515 22.65176 22.67728 41.49155 41.51507 41.57469 142.92694 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 Si O O O 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 1.540612 -0.613134 -0.619152 -0.600635 -0.879746 -0.021123 -0.690300 -0.702100 0.072686 -0.677172 -0.673251 -0.478839 -0.482239 0.246491 0.240428 0.229779 0.196614 0.204629 0.253388 0.203733 0.212133 0.215371 0.188641 0.201789 0.244677 0.219089 0.199231 0.216902 0.224845 0.222932 0.239821 0.208700 0.226198 0.214040 0.214961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si O O O C C C C C C C C C 1.540612 -0.613134 -0.619152 -0.600635 -0.392827 0.208655 -0.035668 -0.070863 0.261327 -0.011617 -0.032273 0.192615 0.172960 0.00000 -5.70855462e-01 -1.98168171e-01 -2.44273642e-01 1.41877692e+02 -1.32692166e+00 1.26996103e+02 5.62220804e-01 1.60836530e+00 1.22139697e+02 -15.3907 -10.5812 -6.6930 -0.0006 -0.0005 0.0010 8.7098 13.0078 32.6825 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 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 4.1948 10.0858 32.6052 39.8957 46.6520 58.5488 80.3115 96.3211 104.9885 122.8030 124.5080 167.6651 188.0866 195.3306 202.5574 208.6638 234.3477 240.2348 274.9598 295.0758 315.4237 356.3707 372.5557 396.6839 409.3204 427.9648 464.4620 573.2657 675.0182 693.1003 758.8679 805.8993 832.2123 866.5669 916.9736 923.7876 932.8521 953.5053 958.6107 974.9262 1054.2375 1058.0385 1070.1915 1106.4262 1111.5801 1123.2368 1127.9196 1145.0338 1147.9168 1152.0230 1175.6303 1177.2760 1212.1757 1241.9211 1322.9660 1330.5839 1332.9511 1333.2519 1373.6341 1375.8178 1388.6868 1394.4295 1418.6092 1442.2379 1445.4250 1451.7518 1463.8772 1465.1793 1466.6919 1469.8878 1473.1558 1475.2024 1476.3090 1479.3722 1482.4637 1485.2792 1488.8843 2943.3116 2948.8680 2961.1829 2964.1210 2970.1392 2974.6919 2979.7498 2984.7620 2985.8229 3033.2496 3037.8180 3055.7364 3057.7079 3066.0229 3066.9608 3076.6695 3077.7139 3080.7170 3083.4270 3085.8950 3089.3357 3095.2632 2.6901 2.7907 2.9897 3.0814 2.4715 3.1893 3.3788 1.1606 2.1755 1.3121 3.3406 3.5181 3.5189 1.0340 3.1842 1.0484 1.1870 1.2611 2.6495 2.6228 2.9647 3.2142 3.0722 2.1874 3.0923 3.3757 3.4595 4.1787 3.6737 8.2233 3.7218 2.2418 2.4312 2.8936 1.2239 1.1693 1.3737 1.5283 1.8352 4.2126 5.6383 1.3553 4.7578 1.8248 2.1504 1.2488 1.2347 1.4868 1.9361 1.4630 1.8760 1.9639 1.4831 1.3442 1.2805 1.4067 1.3675 1.3446 1.2604 1.2072 1.2302 1.2019 1.0849 1.1175 1.1216 1.0518 1.0483 1.0490 1.0466 1.0544 1.0518 1.0510 1.0509 1.0474 1.0534 1.0503 1.0506 1.0846 1.0317 1.0297 1.0350 1.0374 1.0635 1.0353 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