Gaussian 09 GINC-KIMIK2073 CBGUSER 000100983 EM64L-G09RevD.01 25-Jul-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 296.2203999999998 0 1 AuxInfo=1/0/N:21,20,15,16,17,10,11,9,12,14,19,13,18,6,8,3,4,5,2,7,1/E:(3,4,5)(16,17,18)/CRV:1.3,11.3,13.3,15.1/rA:47SiOOOOOOO1CCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;s1;s9;s2s10;s2;s6s12;s7s13;s3;s4;s5;s7s8;s18;s19;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18901.inp" -scrdir="/scratch/" chk=000100983.chk nprocshared=4 mem=3GB #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 000100983 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 28 16 16 16 16 16 16 16 12 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 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 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 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 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 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 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 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 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 20 21 21 3 4 5 9 11 12 15 16 17 13 42 14 18 18 10 22 23 11 24 25 26 27 13 28 29 14 30 31 32 33 34 35 36 37 38 39 40 41 19 20 21 43 44 45 46 47 1.6779 1.677 1.6776 1.8787 1.4209 1.4214 1.4207 1.4203 1.4203 1.4295 0.9726 1.4238 1.3643 1.2229 1.5302 1.0968 1.093 1.5232 1.0967 1.0976 1.096 1.0962 1.5244 1.0975 1.0972 1.523 1.0957 1.0971 1.0973 1.0956 1.0955 1.0944 1.0942 1.095 1.0944 1.0954 1.0957 1.0943 1.4895 1.4979 1.3412 1.0951 1.0919 1.0954 1.0856 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 3 4 4 5 11 1 1 1 13 14 1 1 1 10 10 22 9 9 9 11 11 24 2 2 2 10 10 26 2 2 2 13 13 28 6 6 6 12 12 14 7 7 7 13 13 31 3 3 3 33 33 34 4 4 4 36 36 37 5 5 5 39 39 40 7 7 8 18 18 20 19 19 19 43 43 44 19 19 46 1 1 1 1 1 1 2 3 4 5 6 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 4 5 9 5 9 9 12 15 16 17 42 18 10 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 12 14 30 14 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 8 19 19 20 21 21 43 44 45 44 45 45 46 47 47 109.3109 108.6687 109.3067 108.9357 110.5862 110.0005 111.5539 119.3727 119.5855 119.5059 107.9104 115.9947 115.4141 107.7332 108.3182 108.9569 110.0235 105.9599 111.5928 110.5394 109.1873 109.0205 109.0468 107.3484 108.8697 109.6213 109.9234 109.4076 110.2383 108.7681 109.834 109.932 110.0494 110.5045 109.3178 107.1637 108.7175 107.9702 108.5643 111.4471 109.913 110.1513 108.939 110.421 108.8379 111.1586 109.6878 107.7602 111.1634 111.2624 108.0701 110.2397 107.9978 107.971 110.4429 111.5296 108.0579 110.8726 107.8579 107.9327 111.1679 111.3449 108.0562 110.2712 107.9011 107.9556 125.5822 109.8629 124.5549 120.3218 117.3093 122.369 110.1747 111.5326 111.8671 108.2621 107.5245 107.308 120.8166 122.6829 116.5005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 4 5 9 3 5 9 3 4 9 3 3 3 4 4 4 5 5 5 12 12 12 11 11 11 1 1 1 1 1 1 1 1 1 42 42 42 18 18 18 14 14 1 1 1 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 2 2 2 28 28 28 29 29 29 6 6 6 12 12 12 30 30 30 7 7 8 8 18 18 18 21 21 21 18 18 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 13 13 13 14 14 14 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 21 21 21 21 15 15 15 16 16 16 17 17 17 10 22 23 10 22 23 10 22 23 10 26 27 13 28 29 33 34 35 36 37 38 39 40 41 12 14 30 13 31 32 8 19 11 24 25 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 6 14 30 6 14 30 6 14 30 7 31 32 7 31 32 7 31 32 20 21 20 21 43 44 45 43 44 45 46 47 46 47 -58.8392 59.9339 179.9936 -60.3901 -178.9972 59.9974 179.628 -61.3631 60.0002 -60.0025 178.0229 63.8205 179.6074 57.6328 -56.5695 59.2363 -62.7383 -176.9407 -179.9961 -60.3492 59.1581 178.0736 -60.1307 57.6765 -61.7852 61.4936 179.8666 -68.318 55.4486 173.9229 -64.5504 58.8316 177.2251 -61.1152 59.9326 179.3374 179.9993 57.6585 -60.4363 0.0095 -179.9517 -178.0272 -56.5214 61.3528 -56.711 64.7947 -177.331 59.0499 -179.4444 -61.5701 -60.6538 179.5665 59.9984 176.9643 57.1847 -62.3834 60.0483 -59.7314 -179.2995 178.6703 59.7829 -62.6272 57.2169 -61.6705 175.9194 -60.4904 -179.3778 58.2121 159.4579 -78.6473 40.4228 -81.2097 40.6851 159.7552 41.0632 162.958 -77.9719 -0.0356 179.9463 -179.9973 -0.0154 -65.2079 55.0486 175.2458 114.8112 -124.9324 -4.7351 179.9359 -0.0685 -0.0826 179.913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 282 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 47 47 47 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= 16653 NPrTT= 82328 LenC2= 14560 LenP2D= 44249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.57D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00076 0.00201 0.00245 0.00311 0.00398 0.00443 0.00556 0.00795 0.00885 0.01053 0.01102 0.01225 0.01381 0.01558 0.01872 0.02638 0.03009 0.03274 0.03498 0.03731 0.03912 0.04623 0.04744 0.04958 0.04991 0.05404 0.05570 0.05813 0.05904 0.06420 0.06815 0.07161 0.07239 0.07374 0.07539 0.07811 0.08241 0.08323 0.08453 0.08890 0.10017 0.10103 0.10440 0.10548 0.10720 0.10739 0.11356 0.11444 0.11554 0.12284 0.12367 0.12951 0.13675 0.13976 0.14700 0.15444 0.15513 0.15806 0.15883 0.15989 0.16006 0.16014 0.16083 0.16120 0.16175 0.16235 0.16295 0.16469 0.16571 0.16999 0.17624 0.18008 0.19043 0.20751 0.20931 0.21659 0.22162 0.22702 0.23640 0.24546 0.24855 0.25210 0.25672 0.26393 0.27530 0.28642 0.29253 0.29881 0.30062 0.30504 0.32614 0.33160 0.33472 0.33947 0.33976 0.33992 0.34012 0.34043 0.34104 0.34117 0.34137 0.34155 0.34169 0.34175 0.34209 0.34221 0.34280 0.34304 0.34343 0.34355 0.34408 0.34517 0.34656 0.34750 0.34811 0.35308 0.35737 0.36325 0.37301 0.38231 0.39020 0.41183 0.41576 0.41809 0.42423 0.42470 0.42827 0.43526 0.52617 0.52992 0.55698 0.58000 0.93089 1.74082 RFO step: Lambda=-5.73208520D-08. 1 2 3 0.00136409 0.00000250 0.00000000 0.00000156 0.00000003 0.00000003 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 R39 R40 R41 R42 R43 R44 R45 R46 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.27272 3.26212 3.24263 3.55656 2.79153 2.75671 2.75936 2.77026 2.75914 2.78997 1.87536 2.80098 2.64749 2.37453 2.92461 2.09452 2.08926 2.89908 2.09347 2.08920 2.09947 2.10398 2.91045 2.11370 2.09932 2.92170 2.08179 2.08869 2.08561 2.09251 2.09525 2.08432 2.09026 2.09202 2.08452 2.08469 2.08945 2.09387 2.83158 2.86454 2.57461 2.08834 2.08726 2.08508 2.07264 2.07256 1.92265 1.93829 1.86921 1.81041 1.99693 1.92742 1.97208 2.17570 2.19538 2.21903 1.90345 2.06521 2.02229 1.86327 1.87949 1.92183 1.89643 1.87498 1.94559 1.93271 1.92125 1.89158 1.90097 1.86975 1.88876 1.90026 1.91424 1.94378 1.92295 1.89368 1.90242 1.91395 1.94805 1.91137 1.90431 1.88346 1.89937 1.92557 1.81942 1.99767 1.92875 1.88477 1.89945 1.90662 1.85360 1.97532 1.89003 1.93457 1.93345 1.94951 1.87037 1.90453 1.90332 1.90173 1.95815 1.92135 1.86640 1.89678 1.91726 1.90325 1.86947 1.94027 1.93028 1.91699 1.90084 1.90542 2.14631 1.92838 2.20845 2.06924 2.05339 2.16010 1.94312 1.93396 1.93002 1.85901 1.89705 1.89863 2.09899 2.13081 2.05226 -1.23299 0.76272 2.86848 -0.93803 -3.01367 1.16866 -1.65220 0.41267 2.55998 -0.76632 -2.91366 1.36049 -2.90236 1.23348 -0.77555 1.34633 -0.80101 -2.81005 2.73870 -1.42920 0.64044 3.04925 -1.14164 0.94459 -1.14608 0.98104 3.06267 -0.61215 1.50250 -2.71536 -2.71142 -0.61707 1.50264 -0.97627 1.22902 -3.03461 2.09363 -0.07092 -2.15825 0.13871 -3.01296 3.08618 -1.08959 0.97468 -1.08074 1.02667 3.09094 0.96840 3.07581 -1.14310 -1.17194 3.02313 0.92086 2.97992 0.89180 -1.21046 0.95136 -1.13675 3.04417 3.01053 0.84745 -1.28477 0.91664 -1.24644 2.90453 -1.14135 2.97875 0.84654 2.54573 -1.61422 0.53792 -1.58843 0.53480 2.68694 0.56758 2.69080 -1.44024 -0.25388 2.85620 2.87719 -0.29591 -0.98937 1.07623 -3.10023 2.18580 -2.03179 0.07494 -3.12258 -0.03307 -0.01428 3.07523 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00005 0.00003 -0.00007 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00015 0.00108 0.00115 0.00108 -0.00062 -0.00065 -0.00067 0.00176 0.00180 0.00181 -0.00040 -0.00041 -0.00038 -0.00012 -0.00013 -0.00010 0.00007 0.00009 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00004 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00003 0.00011 0.00013 0.00018 0.00008 0.00010 0.00015 0.00012 0.00014 0.00019 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00006 -0.00010 -0.00008 -0.00012 -0.00028 -0.00011 -0.00025 -0.00008 0.00010 0.00010 0.00011 -0.00008 -0.00009 -0.00007 -0.00015 0.00003 0.00003 0.00022 -0.00010 -0.00014 0.00024 -0.00002 0.00000 0.00009 -0.00021 -0.00004 0.00026 0.00007 0.00001 0.00005 -0.00005 0.00004 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00026 0.00029 0.00036 0.00029 0.00000 -0.00069 -0.00002 0.00069 -0.00023 -0.00044 0.00001 -0.00002 -0.00002 -0.00023 0.00017 0.00003 0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00007 -0.00007 0.00004 0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00008 -0.00008 0.00006 -0.00007 0.00000 0.00003 0.00007 -0.00005 0.00002 0.00004 -0.00002 -0.00009 0.00001 0.00003 0.00002 0.00015 0.00004 0.00000 -0.00007 -0.00007 -0.00005 -0.00013 0.00016 -0.00006 -0.00008 0.00005 0.00006 -0.00006 0.00002 -0.00014 -0.00003 0.00000 0.00020 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00245 -0.00209 -0.00253 0.00184 0.00146 0.00212 0.00158 0.00158 0.00139 -0.00083 -0.00067 -0.00071 -0.00076 -0.00061 -0.00064 -0.00065 -0.00049 -0.00053 -0.00094 -0.00096 -0.00096 0.00047 0.00054 0.00060 0.00237 0.00241 0.00237 -0.00418 -0.00424 -0.00412 0.00218 0.00213 0.00230 -0.00108 -0.00105 -0.00100 0.00003 0.00001 0.00004 -0.00023 -0.00027 0.00010 0.00017 0.00021 -0.00020 -0.00013 -0.00009 -0.00011 -0.00004 0.00000 -0.00023 -0.00020 -0.00017 -0.00025 -0.00022 -0.00019 -0.00030 -0.00027 -0.00024 0.00096 0.00096 0.00092 0.00094 0.00095 0.00091 0.00088 0.00088 0.00084 0.00001 0.00002 0.00008 -0.00004 -0.00003 0.00003 -0.00004 -0.00003 0.00003 0.00018 0.00026 0.00013 0.00022 0.00015 0.00017 0.00015 0.00006 0.00008 0.00006 -0.00014 0.00002 -0.00005 0.00011 3.27263 3.26198 3.24288 3.55654 2.79154 2.75680 2.75916 2.77022 2.75940 2.79004 1.87537 2.80102 2.64744 2.37457 2.92458 2.09452 2.08925 2.89911 2.09346 2.08923 2.09946 2.10397 2.91039 2.11366 2.09931 2.92167 2.08179 2.08870 2.08561 2.09254 2.09526 2.08432 2.09027 2.09202 2.08450 2.08469 2.08944 2.09385 2.83160 2.86455 2.57460 2.08834 2.08726 2.08508 2.07264 2.07255 1.92239 1.93858 1.86957 1.81070 1.99694 1.92673 1.97206 2.17640 2.19515 2.21859 1.90347 2.06519 2.02227 1.86304 1.87966 1.92186 1.89644 1.87504 1.94557 1.93270 1.92124 1.89165 1.90090 1.86979 1.88878 1.90024 1.91429 1.94377 1.92294 1.89366 1.90239 1.91393 1.94805 1.91145 1.90422 1.88352 1.89929 1.92557 1.81945 1.99773 1.92870 1.88479 1.89950 1.90660 1.85351 1.97533 1.89006 1.93459 1.93360 1.94954 1.87037 1.90446 1.90325 1.90168 1.95802 1.92151 1.86634 1.89671 1.91731 1.90332 1.86941 1.94029 1.93014 1.91696 1.90084 1.90562 2.14633 1.92839 2.20842 2.06925 2.05337 2.16010 1.94313 1.93395 1.93003 1.85902 1.89705 1.89861 2.09901 2.13081 2.05225 -1.23545 0.76063 2.86594 -0.93620 -3.01221 1.17077 -1.65061 0.41425 2.56136 -0.76715 -2.91433 1.35979 -2.90313 1.23288 -0.77619 1.34568 -0.80150 -2.81057 2.73777 -1.43016 0.63948 3.04972 -1.14110 0.94520 -1.14372 0.98345 3.06504 -0.61633 1.49826 -2.71948 -2.70924 -0.61494 1.50494 -0.97735 1.22797 -3.03562 2.09366 -0.07091 -2.15821 0.13848 -3.01323 3.08628 -1.08942 0.97489 -1.08094 1.02654 3.09085 0.96829 3.07578 -1.14310 -1.17217 3.02293 0.92070 2.97967 0.89158 -1.21065 0.95106 -1.13702 3.04393 3.01148 0.84841 -1.28385 0.91758 -1.24549 2.90544 -1.14047 2.97963 0.84738 2.54574 -1.61420 0.53800 -1.58847 0.53477 2.68697 0.56754 2.69077 -1.44021 -0.25370 2.85646 2.87733 -0.29569 -0.98922 1.07639 -3.10008 2.18586 -2.03171 0.07500 -3.12272 -0.03305 -0.01433 3.07534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.005887 0.001364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.317606e-07 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 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 20 21 21 3 4 5 9 11 12 15 16 17 13 42 14 18 18 10 22 23 11 24 25 26 27 13 28 29 14 30 31 32 33 34 35 36 37 38 39 40 41 19 20 21 43 44 45 46 47 1.7319 1.7262 1.7159 1.8821 1.4772 1.4588 1.4602 1.466 1.4601 1.4764 0.9924 1.4822 1.401 1.2565 1.5476 1.1084 1.1056 1.5341 1.1078 1.1056 1.111 1.1134 1.5401 1.1185 1.1109 1.5461 1.1016 1.1053 1.1037 1.1073 1.1088 1.103 1.1061 1.1071 1.1031 1.1032 1.1057 1.108 1.4984 1.5159 1.3624 1.1051 1.1045 1.1034 1.0968 1.0968 -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 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 3 4 4 5 11 1 1 1 13 14 1 1 1 10 10 22 9 9 9 11 11 24 2 2 2 10 10 26 2 2 2 13 13 28 6 6 6 12 12 14 7 7 7 13 13 31 3 3 3 33 33 34 4 4 4 36 36 37 5 5 5 39 39 40 7 7 8 18 18 20 19 19 19 43 43 44 19 19 46 1 1 1 1 1 1 2 3 4 5 6 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 4 5 9 5 9 9 12 15 16 17 42 18 10 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 12 14 30 14 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 8 19 19 20 21 21 43 44 45 44 45 45 46 47 47 110.1598 111.0557 107.0977 103.7287 114.4159 110.4333 112.9919 124.6587 125.7858 127.1408 109.0599 118.3279 115.8689 106.7576 107.6871 110.113 108.6575 107.4287 111.4739 110.7362 110.0796 108.3795 108.9176 107.1286 108.2182 108.8769 109.6777 111.3707 110.1768 108.4999 109.0008 109.661 111.6152 109.5137 109.1089 107.9145 108.8257 110.327 104.2451 114.4578 110.5095 107.9893 108.8307 109.2413 106.2033 113.1776 108.2909 110.8424 110.7787 111.6985 107.1643 109.1216 109.0523 108.9611 112.1938 110.0854 106.9369 108.6777 109.8512 109.0484 107.1128 111.1693 110.5967 109.8352 108.91 109.1727 122.9743 110.4878 126.5351 118.5585 117.6505 123.7644 111.3327 110.8075 110.5823 106.5136 108.6931 108.7833 120.2635 122.0864 117.5859 -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 = -0.0001|-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 = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 5 9 3 5 9 3 4 9 3 3 3 4 4 4 5 5 5 12 12 12 11 11 11 1 1 1 1 1 1 1 1 1 42 42 42 18 18 18 14 14 1 1 1 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 2 2 2 28 28 28 29 29 29 6 6 6 12 12 12 30 30 30 7 7 8 8 18 18 18 21 21 21 18 18 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 13 13 13 14 14 14 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 21 21 21 15 15 15 16 16 16 17 17 17 10 22 23 10 22 23 10 22 23 10 26 27 13 28 29 33 34 35 36 37 38 39 40 41 12 14 30 13 31 32 8 19 11 24 25 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 6 14 30 6 14 30 6 14 30 7 31 32 7 31 32 7 31 32 20 21 20 21 43 44 45 43 44 45 46 47 46 -70.6452 43.7004 164.3515 -53.7454 -172.6707 66.9591 -94.6639 23.644 146.6758 -43.907 -166.9404 77.9504 -166.2932 70.6734 -44.4357 77.1388 -45.8946 -161.0037 156.9161 -81.8873 36.6946 174.7091 -65.4112 54.1213 -65.6656 56.2093 175.4783 -35.0738 86.0871 -155.5789 -155.3528 -35.3556 86.0952 -55.9362 70.4175 -173.8706 119.9562 -4.0634 -123.6585 7.9474 -172.6297 176.8251 -62.4291 55.8451 -61.922 58.8238 177.098 55.4854 176.2312 -65.4946 -67.1474 173.2125 52.7616 170.7367 51.0966 -69.3544 54.5089 -65.1312 174.4179 172.4905 48.5551 -73.6119 52.5197 -71.4157 166.4173 -65.3947 170.6699 48.5029 145.8598 -92.4882 30.8205 -91.0105 30.6415 153.9503 32.5197 154.1717 -82.5196 -14.5464 163.6483 164.851 -16.9543 -56.6865 61.6633 -177.6298 125.2371 -116.4131 4.2938 -178.9108 -1.895 -0.8182 -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|-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 0 0 0 0 0 0 0 0 296.2203999999998 AuxInfo=1/0/N:21,20,15,16,17,10,11,9,12,14,19,13,18,6,8,3,4,5,2,7,1/E:(3,4,5)(16,17,18)/CRV:1.3,11.3,13.3,15.1/rA:47SiOOOOOOO1CCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;s1;s9;s2s10;s2;s6s12;s7s13;s3;s4;s5;s7s8;s18;s19;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.673039 0.000000 1.677888 5.071866 0.000000 1.676984 5.638591 2.736530 0.000000 1.677637 5.645566 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 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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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74952 1.22059 0.89614 1.08436 0.83076 0.07626 1.97657 1.97470 1.97249 0.00965 0.01084 0.01250 0.45231 0.41904 0.38193 0.13426 0.10132 0.09742 1.13228 0.85945 0.93755 0.90721 0.96171 1.15903 1.33347 0.13595 0.36427 0.45507 1.13217 0.85970 0.91615 0.93705 1.10534 1.23152 1.14904 0.37583 0.48104 0.39699 1.13215 0.85974 0.91365 0.93020 1.18725 1.06320 1.24242 0.44909 0.29276 0.49860 1.13216 0.85973 0.91594 0.93099 1.23140 1.18888 1.06917 0.48053 0.43004 0.33179 1.13230 0.85951 0.94415 0.90984 1.09142 1.30943 1.06079 0.36254 0.49644 0.25671 1.13231 0.85929 0.94915 0.88175 1.16538 1.07425 1.21794 0.32930 0.21379 0.39600 1.13246 0.85922 0.97341 0.83764 1.13521 1.20985 1.05908 0.36433 0.40254 0.25346 1.17412 0.81426 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6.053390 4.682550 5.718383 4.795496 5.290259 5.640445 6.750024 5.310606 2.535218 3.097884 0.000000 3.086267 2.627135 2.836798 4.590778 4.046474 6.321947 4.458558 3.671139 2.189131 1.105558 2.162305 4.066661 4.948399 4.949220 4.081265 5.136441 5.477169 3.743462 3.895630 4.992808 3.602759 3.106201 2.544719 1.780714 0.000000 5.104330 2.116230 5.329528 6.520321 5.720229 5.250660 4.980783 5.088556 3.518729 2.197730 1.110992 2.881165 4.184555 4.964493 6.577532 7.085765 7.163154 4.972213 5.438126 6.128611 5.657895 3.799422 3.793752 2.458802 2.555811 0.000000 4.556803 2.128243 5.341736 5.697899 5.135302 4.896126 5.089983 4.752109 2.741995 2.184364 1.113379 2.551560 4.044747 4.657430 6.711187 6.295507 6.490794 5.031337 5.901400 6.836546 6.145682 2.551424 2.993085 2.562029 3.089387 1.805241 0.000000 5.835606 2.115921 6.564047 6.489200 6.845602 2.642786 3.963206 4.295753 4.005672 3.943339 2.754088 1.118521 2.184949 2.944275 8.020901 6.580181 8.128816 4.448511 5.673104 6.378678 6.386891 3.902746 3.520034 4.725927 4.513061 3.398245 2.416447 0.000000 6.669023 2.134512 7.065910 7.636995 7.615918 2.738366 4.170068 5.120806 4.836427 4.169454 2.692169 1.110913 2.174027 3.531242 8.461096 7.800677 9.010184 4.861070 5.747196 6.132689 6.521361 4.937704 4.522079 4.829693 4.519367 2.710318 2.735734 1.802678 0.000000 7.249680 2.815879 7.261496 7.979276 8.578975 2.047869 2.485767 4.398686 5.677894 5.204714 4.140199 2.185075 1.101635 2.157791 8.583714 7.723852 9.952980 3.682933 4.452910 4.403409 5.595559 6.118394 4.985821 6.133306 5.105115 4.294729 4.595600 3.095107 2.444251 0.000000 5.469902 2.852397 5.886857 5.632276 6.954702 3.048147 2.120941 2.311387 4.151380 4.588539 4.107331 2.721150 2.226486 1.105287 7.258883 5.136176 8.117091 2.519688 3.993536 4.767189 4.889654 4.487299 3.120200 5.657635 4.712304 4.944599 4.293005 2.708290 3.799832 3.071719 0.000000 7.155600 3.971399 7.333547 7.303050 8.692440 2.511704 2.080379 3.538157 5.869089 6.076238 5.402908 3.479190 2.163221 1.103658 8.633885 6.633529 9.872949 3.181154 4.381399 4.590948 5.584041 6.261840 4.853899 7.153241 6.031994 6.012641 5.676037 3.730570 4.309310 2.625830 1.818728 0.000000 3.152682 6.817188 2.122619 4.099145 3.115695 10.347517 7.756779 6.051192 4.624008 4.760445 6.277656 8.234413 8.969433 8.484816 1.107310 4.956789 3.541804 6.498041 6.144711 7.388617 4.940136 5.331251 5.224459 4.582558 4.344183 6.682410 6.863473 8.448721 8.813480 9.182733 7.997650 9.435935 0.000000 3.099884 7.061614 2.135102 3.276319 3.605197 10.259051 7.406368 5.439519 4.797106 5.370853 6.833615 8.410027 8.920176 8.144220 1.108756 3.740461 3.797426 6.035477 5.749255 7.076817 4.538882 5.534778 5.087360 5.511239 4.954352 7.446090 7.386835 8.551921 9.169568 9.213985 7.576769 8.969976 1.805499 0.000000 3.716067 6.581226 2.073475 4.460518 4.401439 9.889066 6.850036 5.319810 4.944431 5.021212 6.406552 8.007679 8.457734 7.816131 1.102973 4.808881 5.001616 5.547063 4.890953 6.018443 3.564282 5.884142 5.207042 5.181670 4.290754 6.808484 7.179321 8.378058 8.653803 8.543338 7.474554 8.675747 1.800014 1.800170 0.000000 3.005501 5.023277 3.501216 2.144190 4.544299 7.076947 4.744208 2.431142 3.369474 4.643201 5.439477 5.872347 6.043049 4.924287 4.477762 1.106117 5.212495 3.618856 4.401374 5.844703 4.163105 3.882717 2.729949 5.430264 4.641529 6.449314 5.698502 5.713089 6.914251 6.679054 4.070149 5.533712 5.337658 4.280029 4.979036 0.000000 3.316255 6.503598 3.405618 2.118787 4.563798 8.811728 6.144811 3.869066 4.474677 5.665818 6.752226 7.513036 7.705605 6.566871 3.787614 1.107052 4.836545 4.857127 5.186235 6.609542 4.532883 5.037811 4.153919 6.258677 5.505799 7.680969 7.093686 7.421527 8.512716 8.238644 5.799725 7.149085 4.689067 3.188697 4.297173 1.798154 0.000000 3.686076 6.590645 4.501280 2.075567 4.748204 8.489372 6.478298 4.208399 4.481824 5.936700 6.818211 7.349203 7.602291 6.492436 5.151555 1.103080 4.920261 5.408871 6.159805 7.590812 5.797378 4.671864 4.101044 6.533752 6.092941 7.865179 6.884226 6.996302 8.381343 8.337309 5.533650 7.003108 5.883520 4.618211 5.840928 1.808022 1.799846 0.000000 3.682485 7.746425 4.756604 4.033691 2.072854 10.932123 9.529298 7.565528 4.838734 5.559210 6.809039 8.787376 9.897323 9.591404 4.873982 5.472501 1.103173 8.480961 8.867548 10.312583 8.059778 4.578652 5.724861 5.058777 6.041798 7.425668 6.685161 8.466632 9.327309 10.500505 8.755966 10.542651 4.365013 4.846848 5.946271 6.124233 5.877945 5.783229 0.000000 3.002828 7.488922 4.142423 2.618638 2.126111 10.454910 8.758132 6.585117 4.485213 5.578266 6.863726 8.525462 9.417679 8.848035 4.287309 3.931971 1.105689 7.619372 8.059092 9.559381 7.261607 4.369523 5.097064 5.425059 5.948768 7.663532 6.813411 8.183588 9.248204 10.070730 7.945800 9.703658 4.164674 3.937064 5.383663 4.754052 4.295759 4.129671 1.807570 0.000000 3.328966 7.863635 3.821183 3.614863 2.120799 11.194301 9.215270 7.168037 4.974924 5.658600 7.105692 9.076573 10.015240 9.534778 3.484720 4.911010 1.108029 8.008870 8.143051 9.570506 7.141930 5.104056 5.742013 5.296910 5.818205 7.711197 7.248898 8.924246 9.697556 10.510471 8.767306 10.467710 2.962629 3.299857 4.530016 5.661930 4.984794 5.394653 1.799167 1.804158 0.000000 7.769426 3.907209 8.372313 8.127949 8.963189 0.992399 4.134356 5.207625 6.071222 6.118540 4.952009 2.598349 2.030149 2.744870 9.810702 7.856528 10.188787 5.130304 6.410999 6.745408 7.453495 6.039777 5.325743 6.994682 6.485691 5.439196 4.749276 2.347707 3.002006 2.881475 2.958579 2.786782 10.390556 10.254177 10.052350 6.862383 8.642603 8.125510 10.599561 10.103201 10.975365 0.000000 7.353724 5.387130 6.520030 7.729029 8.979482 6.077319 2.772682 4.006010 6.789703 6.630016 6.606947 5.914247 4.998032 4.147770 7.317117 6.984953 10.123398 2.870987 2.176661 1.105103 3.293003 7.716787 5.991118 7.612468 5.881547 6.921776 7.468366 6.683865 6.562907 4.560240 4.768404 4.264550 8.227447 7.730890 6.819433 6.061929 6.868027 7.749494 11.017855 10.137341 10.285277 6.696130 0.000000 7.008581 4.378906 6.174514 7.757745 8.494709 5.530846 2.616994 4.140138 6.199727 5.665781 5.481572 4.979447 4.307163 3.975183 7.071250 7.324535 9.775548 2.897648 2.169636 1.104531 3.239407 7.123961 5.572945 6.564238 4.880430 5.571098 6.434233 5.927531 5.415401 3.649459 4.698829 4.401731 7.815801 7.710944 6.591309 6.401919 7.340009 8.194922 10.567518 9.961112 9.965359 6.250949 1.770635 0.000000 7.115509 5.649221 5.944958 7.748105 8.599183 7.178902 3.824622 4.603668 6.772627 6.371543 6.581469 6.489184 5.914865 5.301986 6.513677 7.227207 9.739665 3.518583 2.165923 1.103376 2.664051 7.810885 6.211390 7.194634 5.421906 6.728824 7.589741 7.354906 7.015644 5.381833 5.824270 5.690633 7.329372 7.063600 5.823824 6.457739 6.971630 8.150017 10.633612 9.912231 9.744503 7.820793 1.794516 1.795064 0.000000 5.248443 5.462815 3.809164 5.912963 6.616997 7.996181 4.501939 3.997101 5.447339 5.233467 5.992513 6.681578 6.573197 5.849345 4.137521 5.594898 7.620557 3.462424 2.136666 2.775396 1.096793 6.551573 5.125733 5.905213 4.224484 6.295701 6.983255 7.356993 7.329233 6.356633 5.942329 6.511038 4.984320 4.682022 3.400926 5.099595 5.191510 6.628769 8.563096 7.832842 7.490097 8.418206 3.585993 3.507251 2.438136 0.000000 3.509511 4.476620 2.348812 4.092786 5.033724 7.275251 4.005526 2.632431 3.786668 3.959972 4.901188 5.754529 5.867677 5.044826 3.141682 3.839441 6.057240 2.670482 2.155582 3.543784 1.096750 4.865055 3.442264 4.711865 3.166148 5.477205 5.738766 6.201684 6.551032 5.962862 4.814605 5.831245 4.089358 3.601144 2.902192 3.343705 3.625222 4.901505 7.010908 6.167659 6.095679 7.496512 4.230785 4.161617 3.758784 1.876140 0.000000 0.3877668 0.1581292 0.1358033 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= 266 266 266 266 266 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 82328 LenC2= 14505 LenP2D= 43790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.76D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1325.05743250206 -1325.24372416667 -0.186291664611 -1325.44287740964 -0.199153242972 -1324.01908666106 1.423790748584 -1325.41960939174 -1.400522730677 -1325.58756598911 -0.167956597379 -1325.58792757370 -0.000361584584 -1325.58865209697 -0.000724523267 -1325.58871412653 -0.000062029565 -1325.58876064814 -0.000046521606 -1325.58876022054 0.000000427601 -1325.58876164979 -0.000001429259 -1325.58876253926 -0.000000889469 -1325.58876272312 -0.000000183858 -1325.58876272775 -0.000000004624 -1325.58876272803 -0.000000000288 -1325.58876272810 -0.000000000070 -1325.58876273 17 1.321414277169e+03 -7.208977371806e+03 2.515534075856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.65042580e-01 7.56433392e-01 4.15416253e-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 36 37 38 39 40 41 42 43 44 45 46 47 14 8 8 8 8 8 8 8 6 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 1 1 1 1 -0.026620938 0.018656406 -0.004334377 0.001418898 -0.022613675 -0.007601549 -0.016495272 0.006666661 -0.006807345 0.021466500 0.001002008 0.014831633 0.013027777 -0.000700012 -0.014846290 -0.022742366 0.007020309 -0.014397887 0.010415340 0.001625026 -0.015302938 -0.025679442 -0.009777699 0.043130227 0.004786461 -0.003915089 -0.000542814 -0.001465692 -0.003559205 -0.001828671 0.018451212 0.007226411 -0.003808330 -0.007456526 0.003796497 -0.008065930 0.017728348 -0.005624147 0.003763185 -0.016258022 0.005884939 0.003664423 0.013689331 -0.008765547 -0.017383481 -0.004435087 -0.017589777 0.009016211 0.011942030 0.010432682 0.013479461 0.029955010 -0.007216266 -0.033348739 0.000586522 0.005362638 -0.005403356 0.001035179 -0.000045921 -0.003688398 0.007226900 -0.016794405 0.005528780 0.000296173 0.000853547 0.008855186 -0.007490338 -0.003180274 -0.000951588 0.004359022 0.005387300 0.000254474 0.000124799 0.000307929 -0.005911802 -0.001928736 0.011189481 -0.004875430 0.000441336 0.005242715 0.011770510 -0.003530001 0.002298039 0.013837134 -0.004494978 0.008631483 -0.005322604 -0.003661480 -0.000347183 -0.003101180 0.002068538 0.001588215 0.007688415 -0.006968138 -0.001490969 0.000671618 0.007234275 0.002584899 0.002002451 0.004670237 -0.006421848 0.004732319 -0.001054290 -0.001352053 -0.006095657 -0.009768419 -0.001274735 -0.000547570 -0.004346699 -0.002862429 -0.007858439 0.001968299 -0.004603680 0.003925413 -0.007559466 0.004717786 0.004975588 -0.000630067 -0.004185618 0.007161499 0.004656379 0.004067540 -0.000081133 -0.004178015 0.005254728 0.016625856 -0.004276369 0.004036847 -0.004801258 -0.000388543 0.007947453 -0.000945380 0.003613988 -0.004593082 -0.000499830 0.005038667 -0.003729136 -0.003608131 -0.004772337 -0.001138788 0.006045724 0.043130227 0.010047928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1325.62218833533 -1325.62220924407 -0.000020908734 -1325.62220869130 0.000000552770 -1325.62220941588 -0.000000724585 -1325.62220941410 0.000000001785 -1325.62220943383 -0.000000019729 -1325.62220943400 -0.000000000171 -1325.62220943400 -0.000000000005 -1325.62220943406 -0.000000000059 -1325.62220943 9 1.319680099580e+03 -7.187222559408e+03 2.506615232547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 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 -65.509910 -18.801498 -18.774874 -18.764451 -18.753427 -18.747053 -18.741563 -18.740992 -10.023649 -9.963589 -9.953322 -9.952519 -9.942371 -9.936929 -9.929168 -9.924322 -9.923675 -9.897194 -9.893565 -9.889429 -9.875998 -5.125000 -3.536850 -3.536644 -3.533473 -1.000599 -0.945372 -0.931944 -0.923737 -0.911882 -0.889478 -0.883488 -0.736515 -0.717740 -0.693321 -0.645562 -0.623902 -0.619522 -0.604923 -0.599485 -0.598265 -0.569277 -0.541952 -0.524889 -0.491013 -0.467669 -0.461304 -0.444509 -0.434489 -0.429648 -0.420626 -0.418216 -0.411810 -0.403079 -0.397862 -0.394327 -0.386334 -0.385109 -0.378517 -0.376771 -0.372526 -0.370456 -0.368624 -0.368006 -0.361295 -0.352353 -0.348892 -0.336550 -0.335216 -0.322874 -0.308468 -0.300138 -0.295622 -0.290125 -0.279368 -0.271646 -0.268120 -0.255655 -0.246130 -0.238162 -0.234201 -0.231639 -0.224761 -0.221047 -0.216051 -0.210412 -0.206901 -0.076937 0.003771 0.019150 0.027935 0.045544 0.049098 0.056117 0.071727 0.083140 0.092884 0.099452 0.108064 0.109875 0.117852 0.121229 0.124532 0.127720 0.129192 0.132549 0.134139 0.142449 0.144865 0.148924 0.150571 0.153929 0.161642 0.163644 0.167440 0.171964 0.173374 0.177699 0.181383 0.184104 0.188210 0.191080 0.198434 0.198878 0.204762 0.205843 0.206523 0.215359 0.225515 0.230799 0.232951 0.237808 0.243817 0.251436 0.256038 0.265548 0.270077 0.271748 0.280061 0.285564 0.289272 0.291862 0.302106 0.306654 0.309344 0.310966 0.321483 0.324810 0.334833 0.348352 0.353653 0.356112 0.367194 0.371431 0.376524 0.384442 0.391967 0.395275 0.409630 0.411796 0.422850 0.427886 0.435492 0.441586 0.443961 0.469454 0.476376 0.488971 0.494764 0.506455 0.514794 0.528799 0.531929 0.540784 0.570911 0.580994 0.595501 0.619789 0.638704 0.665755 0.692943 0.723372 0.753679 0.772278 0.782362 0.790277 0.800545 0.802546 0.824629 0.829143 0.843773 0.846682 0.855582 0.871091 0.879480 0.887525 0.893497 0.903904 0.911739 0.920982 0.934728 0.937890 0.951163 0.964863 0.966881 0.975901 0.994801 1.000367 1.021398 1.025245 1.034685 1.048828 1.060943 1.073069 1.081271 1.083956 1.087915 1.090323 1.106198 1.112700 1.116432 1.122473 1.125987 1.153362 1.155416 1.173243 1.181905 1.213936 1.217735 1.233481 1.254058 1.265016 1.294020 1.332331 1.354212 1.365285 1.398743 1.422026 1.566014 1.596921 1.644398 1.735727 1.764534 1.785668 1.799825 4.948340 4.987788 5.060380 5.560121 22.329023 22.453340 22.496631 22.517499 22.525399 22.535234 22.559264 22.564225 22.608217 22.629945 22.636844 22.679691 22.708668 41.481384 41.495572 41.502257 41.519708 41.541177 41.574133 41.586887 142.903567 92.156721 29.115424 29.118717 29.117975 29.116409 29.118872 29.119019 29.119154 15.956989 15.959254 15.957721 15.958496 15.959248 15.960211 15.960342 15.959833 15.956154 15.954868 15.957692 15.956088 15.955490 13.065153 12.099476 12.101012 12.102353 2.482076 2.465174 2.530210 2.813366 2.525664 2.654485 2.662911 1.583570 1.541245 1.633519 1.631013 1.644348 1.456069 1.673916 1.662317 1.627087 1.648802 1.542334 1.406254 1.606312 1.756297 1.406929 1.454396 1.272527 1.273238 1.705345 1.775729 1.665085 1.368781 1.470820 1.454842 1.223023 1.206399 1.200952 1.182022 1.169514 1.308856 1.259674 1.421795 1.322327 1.313468 1.367099 1.352172 1.404003 1.358320 1.362037 1.738210 1.548526 1.838513 1.801234 2.080161 1.947906 2.331880 2.007430 2.157317 1.970564 1.965353 2.022612 2.209756 2.143983 2.250822 2.176790 1.801773 1.891071 2.165862 1.882695 1.727136 1.774594 1.720176 1.967762 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-0.05579 -0.53478 -0.05365 0.22368 0.09729 -0.43062 -0.30784 -0.12324 0.08196 0.15934 -0.34192 -0.16434 0.24853 0.12548 -0.09025 0.02376 0.14036 0.01253 0.42946 -0.18738 -0.01569 0.11693 0.54193 0.34787 -0.19091 0.36818 -0.08773 -0.26474 0.10042 0.29784 -0.39527 -0.12147 0.00573 -0.06989 0.03032 -0.31897 -1.23985 3.20847 -3.12467 -0.17894 0.90674 -0.05162 -0.16123 0.42431 -0.08267 0.00699 -0.02411 0.17883 0.14342 -0.09362 -0.09165 0.01533 -0.00678 0.00014 0.00343 -0.01791 -0.02630 -0.07863 -0.00923 0.09763 0.04831 -0.03128 0.11030 0.00583 0.00137 0.02038 0.03450 0.02088 0.00595 0.01073 -0.01487 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74954 1.22058 0.89640 1.08483 0.83599 0.09858 1.97590 1.97253 1.97076 0.00989 0.01203 0.01323 0.44445 0.39402 0.36586 0.12601 0.13430 0.12464 1.13238 0.85940 0.94082 0.92592 0.97885 1.12158 1.31224 0.19282 0.37715 0.44037 1.13225 0.85967 0.91662 0.94962 1.08388 1.19827 1.16734 0.39047 0.46942 0.44498 1.13223 0.85972 0.91683 0.93580 1.19953 1.07380 1.18029 0.48497 0.35193 0.47104 1.13222 0.85973 0.91636 0.93390 1.02925 1.21139 1.22017 0.29753 0.51317 0.49476 1.13239 0.85944 0.94893 0.91513 1.09503 1.30145 1.03106 0.40440 0.50591 0.24558 1.13239 0.85929 0.94830 0.90436 1.07004 1.17946 1.16972 0.23717 0.39701 0.37514 1.13248 0.85918 0.96813 0.86983 1.19438 1.09457 1.09969 0.38437 0.40218 0.27808 1.17417 0.81429 0.69670 0.82152 0.93382 0.91691 0.87233 0.28726 0.24436 0.15002 1.17428 0.81422 0.72319 0.63216 0.86904 0.91003 0.88292 0.08508 0.14539 0.12726 1.17446 0.81413 0.74617 0.61353 0.80534 0.81203 0.95247 0.03644 0.11015 0.17885 1.17444 0.81416 0.74880 0.60336 0.76516 0.90524 0.91319 0.04865 0.14575 0.17278 1.17447 0.81403 0.74854 0.53577 0.77098 0.86704 0.90203 0.06808 0.01362 0.19079 1.17442 0.81410 0.74718 0.64939 0.93953 0.84008 0.80849 0.13146 0.08190 0.12168 1.17437 0.81443 0.74621 0.66356 0.78275 0.90999 0.92957 0.10562 0.17330 0.18053 1.17437 0.81439 0.74468 0.68265 0.89799 0.77180 0.95344 0.16740 0.09928 0.19794 1.17438 0.81444 0.74659 0.66642 0.75495 0.96590 0.89956 0.08327 0.20777 0.16619 1.17466 0.81387 0.81005 0.26247 0.77808 0.75952 0.89694 0.08633 0.12972 0.07688 1.17445 0.81405 0.76339 0.36224 0.93426 0.78817 0.84539 -0.11400 0.15720 -0.07457 1.17420 0.81431 0.72481 0.72699 0.90885 0.92547 0.89472 0.18798 0.22179 0.18429 1.17447 0.81409 0.75849 0.65838 0.94297 0.74749 0.90791 0.11811 0.25174 0.27529 0.50524 0.25611 0.49925 0.18738 0.51082 0.27998 0.50892 0.24605 0.51584 0.27344 0.51483 0.30935 0.51257 0.31651 0.51418 0.27268 0.51519 0.23220 0.50669 0.26317 0.51091 0.25068 0.51301 0.26090 0.51344 0.27459 0.51476 0.26185 0.51045 0.22873 0.51473 0.27345 0.51485 0.26635 0.51492 0.26254 0.51055 0.24870 0.51534 0.28141 0.48935 0.18095 0.50772 0.25821 0.50581 0.24991 0.51045 0.27662 0.51382 0.27196 0.50113 0.19950 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 40 41 42 43 44 45 46 47 Si O O O O O O O C 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 H H H H 1.570475 -0.281514 -0.612540 -0.606145 -0.608472 -0.439312 -0.272866 -0.282889 -0.911392 -0.363564 -0.243555 -0.291541 -0.085342 -0.308238 -0.480324 -0.503945 -0.479472 0.211491 0.349434 -0.763393 -0.648933 0.238654 0.313375 0.209199 0.245030 0.210722 0.175815 0.170914 0.213144 0.252605 0.230140 0.238417 0.226089 0.211968 0.223391 0.260817 0.211819 0.218801 0.222544 0.240753 0.203255 0.329706 0.234075 0.244286 0.212932 0.214224 0.299362 0.00000 1.81491977e-01 7.34376665e-02 -1.57155562e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4613 0.1867 -0.0399 0.4992 -134.1896 -125.2994 -127.0462 -6.3298 -7.4737 5.2438 -5.3445 3.5457 1.7989 -6.3298 -7.4737 5.2438 65.8172 -29.0186 -25.8852 -38.6800 -48.7142 11.4823 -51.1729 -20.2626 -10.7058 -4.7103 -7142.6247 -2302.3999 -1553.9475 161.4623 -539.2210 -9.4896 -262.0710 -545.2725 -232.2775 -1553.8824 -1317.3429 -583.4324 -2.3445 -172.3859 -22.4832 0 -1325.6222094 3.273E-9 1.62E-5 -3.9735299,2.6361164,1.3374135,-4.7060716,-5.5565011,3.8986263 C01 [X(C13H26O7Si1)] 0.181492 0.0734377 -0.0157156 @ -0.000013401 -0.000061341 0.000041461 0.000008470 0.000010962 -0.000019454 0.000033618 -0.000063373 0.000029649 -0.000023661 0.000001201 -0.000054226 -0.000027598 0.000074620 -0.000034050 0.000011262 0.000032066 -0.000007707 -0.000003409 0.000003098 0.000006392 0.000002976 0.000000740 0.000012133 0.000007383 0.000017833 -0.000006084 0.000012895 -0.000000425 -0.000002088 -0.000001181 -0.000010269 0.000008070 -0.000003910 0.000009629 0.000015133 -0.000003910 0.000008793 0.000001696 0.000006020 0.000009083 -0.000006381 -0.000041653 0.000027622 -0.000006032 0.000011550 0.000008468 0.000011966 0.000048317 -0.000045029 0.000031655 -0.000014657 0.000008740 -0.000010822 -0.000006290 0.000002791 0.000002543 -0.000006992 0.000002991 0.000005674 0.000000173 0.000001055 -0.000006071 0.000005345 -0.000000744 -0.000001609 0.000000404 0.000005724 -0.000002538 0.000005637 -0.000003340 -0.000003984 0.000002161 -0.000003048 -0.000002701 0.000009925 -0.000000601 -0.000006716 0.000007205 0.000003317 -0.000006882 0.000005664 0.000007491 -0.000006463 0.000002958 0.000004919 -0.000004048 0.000005321 0.000001393 -0.000000184 0.000001371 0.000006512 0.000001074 -0.000001408 0.000007653 0.000005204 0.000003896 -0.000012365 -0.000002967 -0.000003418 -0.000014986 -0.000000442 0.000000087 -0.000011245 -0.000004245 -0.000003177 0.000003298 0.000000061 -0.000005105 -0.000002229 0.000001824 -0.000001101 -0.000001189 0.000001214 0.000002270 -0.000008334 -0.000004570 -0.000002762 -0.000005538 -0.000004844 -0.000003099 -0.000005894 -0.000006738 -0.000000371 0.000000218 0.000004537 -0.000006463 0.000000787 0.000005578 -0.000003766 -0.000000851 0.000006435 -0.000007022 0.000000136 0.000004056 -0.000009138 -0.000006259 0.000003460 -0.000001413 -0.000004081 0.000012032 296.2203999999998 AuxInfo=1/0/N:21,20,15,16,17,10,11,9,12,14,19,13,18,6,8,3,4,5,2,7,1/E:(3,4,5)(16,17,18)/CRV:1.3,11.3,13.3,15.1/rA:47SiOOOOOOO1CCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;s1;s9;s2s10;s2;s6s12;s7s13;s3;s4;s5;s7s8;s18;s19;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000100983 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C13H26O7Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2203999999998 0 1 AuxInfo=1/0/N:21,20,15,16,17,10,11,9,12,14,19,13,18,6,8,3,4,5,2,7,1/E:(3,4,5)(16,17,18)/CRV:1.3,11.3,13.3,15.1/rA:47SiOOOOOOO1CCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;s1;s9;s2s10;s2;s6s12;s7s13;s3;s4;s5;s7s8;s18;s19;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7968.inp" -scrdir="/scratch/" chk=000100983-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 000100983 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 28 16 16 16 16 16 16 16 12 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 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 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 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 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 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 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 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| 0.000219 0.000071 0.123881 0.025251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.003828e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2035.3050788062 270 620 270 87 87 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 47 47 47 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 0 0 0 0 0 0 0 0 296.2203999999998 AuxInfo=1/0/N:21,20,15,16,17,10,11,9,12,14,19,13,18,6,8,3,4,5,2,7,1/E:(3,4,5)(16,17,18)/CRV:1.3,11.3,13.3,15.1/rA:47SiOOOOOOO1CCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;s1;s9;s2s10;s2;s6s12;s7s13;s3;s4;s5;s7s8;s18;s19;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712137 0.000000 1.731851 4.975850 0.000000 1.726238 5.718194 2.835465 0.000000 1.715927 5.860840 2.842367 2.707447 0.000000 7.933165 3.726223 8.339642 8.409109 9.188335 0.000000 5.942512 3.041717 5.731263 6.371048 7.532964 3.679411 0.000000 3.954681 3.284263 3.943391 4.094182 5.639419 5.152568 2.336226 0.000000 1.882052 3.006643 2.908261 3.034454 2.956594 6.241836 4.843048 3.314602 0.000000 2.911875 2.439822 3.280397 4.400181 3.672947 6.100843 4.813507 3.916943 1.547635 0.000000 4.280316 1.477216 4.717556 5.564958 5.049188 4.899746 4.450262 4.222624 2.546969 1.534127 0.000000 5.919675 1.458787 6.358421 6.738553 7.019791 2.453422 3.330169 4.088290 4.118128 3.729781 2.448197 0.000000 6.729193 2.441948 6.977214 7.333138 8.046360 1.476390 2.463072 3.947010 5.093877 4.858964 3.788280 1.540145 0.000000 6.207400 2.891990 6.396330 6.523137 7.710323 2.481131 1.482213 2.804171 4.845052 4.977813 4.324426 2.595036 1.546095 0.000000 2.829788 6.380850 1.460192 3.570183 3.366044 9.751460 6.951234 5.181837 4.306550 4.597389 6.072025 7.786188 8.366470 7.738159 0.000000 2.844027 5.878298 3.447476 1.465957 4.131489 8.113725 5.816651 3.485696 3.749001 5.101499 6.087335 6.792990 7.082047 6.014477 4.162390 0.000000 2.846330 7.267184 3.826117 3.103854 1.460072 10.476255 8.779523 6.732870 4.299705 5.130058 6.482543 8.383476 9.376212 8.942229 3.907440 4.520091 0.000000 4.817601 3.167716 4.467816 5.200581 6.471936 4.837570 1.400993 1.256548 4.056563 4.216990 4.316710 3.941081 3.530721 2.475978 5.634009 4.633798 7.653246 0.000000 5.226664 4.033939 4.365145 5.766738 6.823122 5.975759 2.382755 2.462901 4.796721 4.688546 4.997840 4.994383 4.612481 3.770324 5.262212 5.251009 7.981599 1.498408 0.000000 6.700047 4.811185 5.758096 7.282011 8.255002 6.123720 2.734058 3.770220 6.150201 5.828753 5.891067 5.542083 4.876222 4.208024 6.546323 6.720650 9.443579 2.591275 1.515851 0.000000 4.549507 4.589203 3.358792 5.154031 6.058372 7.098508 3.617747 2.903761 4.574340 4.510442 5.214949 5.783581 5.683533 4.881928 4.034090 4.780772 7.125316 2.448719 1.362424 2.539612 0.000000 2.444076 3.460936 3.825898 3.315292 3.029899 6.362468 5.550878 4.089566 1.108373 2.191665 2.815079 4.283263 5.404905 5.280334 5.135282 4.159604 4.244067 4.915366 5.805299 7.131807 5.660104 0.000000 2.455362 2.615617 3.249423 3.132016 3.851429 5.490300 3.919579 2.315003 1.105587 2.170774 2.739843 3.623239 4.341062 3.872373 4.692733 3.395937 5.092076 3.158368 4.125091 5.478356 4.130436 1.784622 0.000000 3.152842 3.389135 3.567205 4.780431 3.370193 7.002204 5.898950 4.975029 2.199210 1.107818 2.156980 4.570438 5.820859 6.053390 4.682550 5.718383 4.795495 5.290260 5.640445 6.750024 5.310605 2.535217 3.097884 0.000000 3.086267 2.627134 2.836799 4.590778 4.046475 6.321947 4.458558 3.671138 2.189130 1.105557 2.162304 4.066660 4.948399 4.949219 4.081266 5.136442 5.477169 3.743462 3.895631 4.992808 3.602758 3.106200 2.544719 1.780714 0.000000 5.104329 2.116229 5.329529 6.520320 5.720230 5.250660 4.980783 5.088556 3.518729 2.197730 1.110992 2.881165 4.184555 4.964493 6.577532 7.085764 7.163153 4.972214 5.438127 6.128611 5.657895 3.799421 3.793752 2.458803 2.555811 0.000000 4.556803 2.128243 5.341737 5.697899 5.135303 4.896126 5.089984 4.752110 2.741996 2.184365 1.113379 2.551560 4.044747 4.657429 6.711187 6.295508 6.490795 5.031337 5.901400 6.836547 6.145682 2.551424 2.993086 2.562029 3.089387 1.805240 0.000000 5.835606 2.115922 6.564047 6.489200 6.845602 2.642785 3.963207 4.295753 4.005673 3.943340 2.754088 1.118521 2.184949 2.944275 8.020902 6.580182 8.128816 4.448512 5.673105 6.378678 6.386891 3.902746 3.520035 4.725928 4.513061 3.398245 2.416447 0.000000 6.669023 2.134512 7.065910 7.636995 7.615918 2.738365 4.170068 5.120806 4.836427 4.169454 2.692170 1.110913 2.174027 3.531241 8.461096 7.800677 9.010184 4.861070 5.747196 6.132689 6.521361 4.937704 4.522079 4.829694 4.519366 2.710319 2.735734 1.802678 0.000000 7.249680 2.815879 7.261496 7.979275 8.578975 2.047868 2.485768 4.398686 5.677894 5.204713 4.140199 2.185074 1.101635 2.157791 8.583714 7.723852 9.952980 3.682933 4.452910 4.403409 5.595559 6.118394 4.985821 6.133306 5.105115 4.294728 4.595600 3.095107 2.444251 0.000000 5.469902 2.852397 5.886857 5.632276 6.954702 3.048146 2.120941 2.311387 4.151379 4.588539 4.107330 2.721149 2.226486 1.105287 7.258883 5.136177 8.117091 2.519688 3.993536 4.767189 4.889654 4.487300 3.120200 5.657634 4.712304 4.944599 4.293006 2.708290 3.799831 3.071718 0.000000 7.155600 3.971400 7.333547 7.303049 8.692441 2.511704 2.080379 3.538157 5.869088 6.076238 5.402908 3.479190 2.163221 1.103658 8.633885 6.633529 9.872949 3.181154 4.381399 4.590949 5.584041 6.261840 4.853899 7.153242 6.031993 6.012641 5.676037 3.730570 4.309309 2.625830 1.818728 0.000000 3.152682 6.817188 2.122619 4.099145 3.115695 10.347517 7.756779 6.051192 4.624008 4.760444 6.277656 8.234413 8.969434 8.484816 1.107311 4.956789 3.541803 6.498042 6.144711 7.388617 4.940136 5.331251 5.224459 4.582558 4.344183 6.682410 6.863473 8.448721 8.813481 9.182733 7.997650 9.435935 0.000000 3.099885 7.061614 2.135102 3.276319 3.605198 10.259051 7.406368 5.439519 4.797106 5.370853 6.833615 8.410027 8.920176 8.144220 1.108756 3.740461 3.797426 6.035477 5.749255 7.076816 4.538882 5.534779 5.087360 5.511239 4.954353 7.446090 7.386836 8.551922 9.169569 9.213985 7.576769 8.969976 1.805499 0.000000 3.716068 6.581226 2.073476 4.460518 4.401439 9.889066 6.850036 5.319810 4.944431 5.021213 6.406552 8.007679 8.457735 7.816132 1.102973 4.808881 5.001615 5.547064 4.890953 6.018443 3.564282 5.884142 5.207043 5.181670 4.290755 6.808485 7.179322 8.378059 8.653803 8.543338 7.474554 8.675747 1.800014 1.800170 0.000000 3.005501 5.023277 3.501216 2.144190 4.544299 7.076947 4.744208 2.431142 3.369473 4.643201 5.439476 5.872347 6.043049 4.924287 4.477762 1.106117 5.212495 3.618856 4.401373 5.844703 4.163105 3.882718 2.729949 5.430263 4.641529 6.449314 5.698502 5.713089 6.914250 6.679054 4.070149 5.533712 5.337658 4.280029 4.979037 0.000000 3.316255 6.503598 3.405618 2.118787 4.563798 8.811727 6.144811 3.869066 4.474677 5.665818 6.752226 7.513035 7.705605 6.566871 3.787613 1.107052 4.836545 4.857127 5.186235 6.609542 4.532883 5.037811 4.153919 6.258676 5.505800 7.680969 7.093687 7.421528 8.512716 8.238644 5.799726 7.149085 4.689067 3.188697 4.297173 1.798154 0.000000 3.686076 6.590645 4.501279 2.075567 4.748204 8.489372 6.478298 4.208399 4.481824 5.936700 6.818211 7.349202 7.602291 6.492436 5.151555 1.103079 4.920261 5.408871 6.159804 7.590812 5.797378 4.671864 4.101044 6.533752 6.092942 7.865179 6.884227 6.996302 8.381342 8.337309 5.533650 7.003108 5.883520 4.618211 5.840928 1.808022 1.799846 0.000000 3.682485 7.746425 4.756603 4.033691 2.072853 10.932123 9.529298 7.565528 4.838734 5.559210 6.809039 8.787376 9.897323 9.591404 4.873982 5.472501 1.103173 8.480961 8.867547 10.312583 8.059778 4.578652 5.724861 5.058777 6.041798 7.425668 6.685162 8.466632 9.327309 10.500505 8.755966 10.542651 4.365012 4.846848 5.946271 6.124233 5.877945 5.783229 0.000000 3.002827 7.488922 4.142422 2.618638 2.126111 10.454909 8.758132 6.585117 4.485213 5.578266 6.863726 8.525461 9.417679 8.848035 4.287309 3.931970 1.105689 7.619372 8.059091 9.559381 7.261606 4.369522 5.097064 5.425058 5.948768 7.663531 6.813411 8.183588 9.248204 10.070730 7.945800 9.703658 4.164673 3.937064 5.383664 4.754052 4.295759 4.129671 1.807570 0.000000 3.328966 7.863635 3.821183 3.614864 2.120799 11.194301 9.215271 7.168037 4.974924 5.658601 7.105692 9.076573 10.015240 9.534778 3.484720 4.911010 1.108029 8.008870 8.143052 9.570506 7.141930 5.104056 5.742013 5.296910 5.818206 7.711197 7.248899 8.924247 9.697556 10.510471 8.767307 10.467711 2.962628 3.299858 4.530016 5.661931 4.984795 5.394653 1.799166 1.804158 0.000000 7.769426 3.907210 8.372312 8.127948 8.963189 0.992399 4.134356 5.207625 6.071222 6.118540 4.952009 2.598349 2.030149 2.744870 9.810701 7.856528 10.188786 5.130304 6.410999 6.745409 7.453495 6.039777 5.325743 6.994682 6.485690 5.439196 4.749276 2.347706 3.002005 2.881475 2.958579 2.786782 10.390556 10.254177 10.052351 6.862383 8.642603 8.125509 10.599560 10.103201 10.975364 0.000000 7.353724 5.387130 6.520030 7.729029 8.979482 6.077318 2.772681 4.006009 6.789702 6.630016 6.606947 5.914246 4.998032 4.147770 7.317117 6.984953 10.123397 2.870987 2.176661 1.105104 3.293003 7.716787 5.991118 7.612468 5.881547 6.921776 7.468366 6.683865 6.562907 4.560239 4.768403 4.264549 8.227447 7.730890 6.819434 6.061928 6.868027 7.749494 11.017855 10.137341 10.285277 6.696130 0.000000 7.008581 4.378906 6.174514 7.757744 8.494710 5.530845 2.616994 4.140138 6.199727 5.665781 5.481572 4.979447 4.307163 3.975183 7.071250 7.324535 9.775547 2.897648 2.169636 1.104531 3.239407 7.123961 5.572946 6.564238 4.880430 5.571099 6.434233 5.927532 5.415401 3.649459 4.698829 4.401731 7.815801 7.710944 6.591310 6.401919 7.340009 8.194921 10.567518 9.961112 9.965359 6.250949 1.770635 0.000000 7.115509 5.649221 5.944958 7.748104 8.599183 7.178902 3.824622 4.603667 6.772626 6.371543 6.581469 6.489184 5.914865 5.301986 6.513677 7.227207 9.739664 3.518583 2.165923 1.103376 2.664051 7.810885 6.211391 7.194633 5.421906 6.728824 7.589741 7.354907 7.015644 5.381833 5.824270 5.690633 7.329372 7.063599 5.823824 6.457739 6.971630 8.150017 10.633612 9.912231 9.744503 7.820793 1.794517 1.795064 0.000000 5.248443 5.462815 3.809164 5.912962 6.616996 7.996180 4.501939 3.997101 5.447339 5.233466 5.992513 6.681578 6.573197 5.849345 4.137520 5.594898 7.620556 3.462424 2.136666 2.775396 1.096793 6.551573 5.125733 5.905212 4.224484 6.295701 6.983255 7.356994 7.329233 6.356633 5.942329 6.511038 4.984320 4.682022 3.400925 5.099595 5.191509 6.628768 8.563096 7.832841 7.490096 8.418206 3.585994 3.507252 2.438136 0.000000 3.509512 4.476620 2.348812 4.092786 5.033724 7.275250 4.005526 2.632431 3.786667 3.959972 4.901188 5.754529 5.867678 5.044826 3.141682 3.839441 6.057239 2.670482 2.155582 3.543784 1.096750 4.865055 3.442264 4.711865 3.166148 5.477205 5.738766 6.201685 6.551032 5.962862 4.814605 5.831246 4.089358 3.601144 2.902192 3.343705 3.625222 4.901505 7.010908 6.167659 6.095679 7.496512 4.230785 4.161617 3.758784 1.876139 0.000000 C13H26O7Si 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 0 0 0 0 0 0 0 0 296.2203999999998 AuxInfo=1/0/N:21,20,15,16,17,10,11,9,12,14,19,13,18,6,8,3,4,5,2,7,1/E:(3,4,5)(16,17,18)/CRV:1.3,11.3,13.3,15.1/rA:47SiOOOOOOO1CCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;;s1;s9;s2s10;s2;s6s12;s7s13;s3;s4;s5;s7s8;s18;s19;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3877668 0.1581292 0.1358033 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= 16653 NPrTT= 82328 LenC2= 14505 LenP2D= 43790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.76D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1325.11527016688 -1325.28711097405 -0.171840807167 -1325.43554757245 -0.148436598405 -1324.04057899221 1.394968580238 -1325.47057510299 -1.429996110771 -1325.61611014512 -0.145535042140 -1325.62070771809 -0.004597572965 -1325.62196475563 -0.001257037542 -1325.62208290877 -0.000118153135 -1325.62209371273 -0.000010803964 -1325.62210558923 -0.000011876497 -1325.62210611033 -0.000000521104 -1325.62210507858 0.000001031752 -1325.62210728501 -0.000002206432 -1325.62210745925 -0.000000174238 -1325.62210746433 -0.000000005077 -1325.62210746458 -0.000000000249 -1325.62210746464 -0.000000000064 -1325.62210746464 0.000000000002 -1325.62210746 19 1.319680789241e+03 -7.187223579333e+03 2.506615603821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241036 IEndB= 241036 NGot= 402653184 MDV= 402501959 LenX= 402501959 LenY= 402428618 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 2.65D+02 6.06D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.13D+02 2.28D+00. 141 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.18D-01 4.15D-02. 141 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 7.68D-05 4.91D-04. 75 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 6.02D-09 7.16D-06. 6 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 5.48D-13 9.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.94D-15 Solved reduced A of dimension 645 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.014 -11.182 179.054 7.576 -10.392 157.889 349.654 -18.994 273.259 11.390 -29.989 260.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6884S 2017-07-25T04:13:17.000+02:00 -65.50990 -18.80150 -18.77488 -18.76441 -18.75342 -18.74699 -18.74156 -18.74100 -10.02365 -9.96359 -9.95333 -9.95251 -9.94237 -9.93691 -9.92916 -9.92433 -9.92369 -9.89721 -9.89357 -9.88944 -9.87600 -5.12499 -3.53684 -3.53664 -3.53346 -1.00060 -0.94537 -0.93193 -0.92374 -0.91187 -0.88946 -0.88349 -0.73652 -0.71774 -0.69332 -0.64556 -0.62390 -0.61953 -0.60491 -0.59949 -0.59827 -0.56928 -0.54195 -0.52489 -0.49102 -0.46766 -0.46131 -0.44450 -0.43449 -0.42964 -0.42061 -0.41822 -0.41181 -0.40308 -0.39786 -0.39433 -0.38633 -0.38510 -0.37852 -0.37677 -0.37253 -0.37046 -0.36863 -0.36801 -0.36130 -0.35235 -0.34889 -0.33655 -0.33522 -0.32288 -0.30847 -0.30014 -0.29563 -0.29013 -0.27937 -0.27163 -0.26811 -0.25565 -0.24611 -0.23816 -0.23420 -0.23164 -0.22476 -0.22104 -0.21605 -0.21040 -0.20688 -0.07694 0.00377 0.01917 0.02792 0.04557 0.04911 0.05616 0.07172 0.08313 0.09289 0.09947 0.10806 0.10988 0.11786 0.12124 0.12453 0.12772 0.12920 0.13255 0.13415 0.14244 0.14489 0.14894 0.15057 0.15392 0.16164 0.16365 0.16745 0.17196 0.17337 0.17770 0.18138 0.18411 0.18821 0.19109 0.19843 0.19888 0.20475 0.20583 0.20654 0.21536 0.22551 0.23081 0.23297 0.23780 0.24380 0.25142 0.25606 0.26555 0.27007 0.27176 0.28007 0.28556 0.28928 0.29188 0.30211 0.30667 0.30933 0.31099 0.32148 0.32483 0.33483 0.34836 0.35367 0.35610 0.36714 0.37142 0.37653 0.38446 0.39194 0.39530 0.40963 0.41181 0.42283 0.42798 0.43548 0.44160 0.44398 0.46947 0.47636 0.48900 0.49474 0.50648 0.51482 0.52879 0.53198 0.54080 0.57093 0.58108 0.59549 0.61986 0.63871 0.66578 0.69298 0.72342 0.75370 0.77230 0.78238 0.79030 0.80055 0.80257 0.82464 0.82920 0.84378 0.84668 0.85560 0.87112 0.87949 0.88754 0.89351 0.90391 0.91175 0.92098 0.93474 0.93791 0.95117 0.96487 0.96689 0.97590 0.99481 1.00036 1.02142 1.02525 1.03469 1.04882 1.06093 1.07308 1.08128 1.08395 1.08792 1.09033 1.10620 1.11270 1.11645 1.12248 1.12599 1.15337 1.15540 1.17325 1.18189 1.21395 1.21771 1.23347 1.25405 1.26497 1.29401 1.33235 1.35420 1.36529 1.39876 1.42202 1.56600 1.59695 1.64440 1.73575 1.76454 1.78571 1.79983 4.94834 4.98778 5.06042 5.56013 22.32902 22.45334 22.49664 22.51750 22.52540 22.53523 22.55926 22.56422 22.60821 22.62994 22.63684 22.67968 22.70866 41.48138 41.49558 41.50228 41.51972 41.54120 41.57415 41.58689 142.90358 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 40 41 42 43 44 45 46 47 Si O O O O O O O C 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 H H H H 1.571061 -0.281546 -0.612623 -0.606187 -0.608530 -0.439285 -0.272791 -0.282893 -0.911485 -0.363574 -0.243669 -0.291320 -0.085497 -0.308372 -0.480386 -0.503995 -0.479361 0.211586 0.349229 -0.763326 -0.648785 0.238635 0.313326 0.209177 0.245021 0.210774 0.175809 0.170886 0.213120 0.252606 0.230158 0.238432 0.226055 0.211961 0.223401 0.260755 0.211839 0.218817 0.222528 0.240712 0.203235 0.329702 0.234071 0.244296 0.212919 0.214252 0.299260 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 18 19 20 21 Si O O O O O O O C C C C C C C C C C C C C 1.571061 -0.281546 -0.612623 -0.606187 -0.608530 -0.109583 -0.272791 -0.282893 -0.359525 0.090625 0.142914 0.092686 0.167109 0.160218 0.181031 0.187417 0.187115 0.211586 0.349229 -0.072040 -0.135273 0.00000 -1.75379069e-01 -4.87001017e-02 -7.31428108e-02 2.26014038e+02 -1.11820843e+01 1.79054491e+02 7.57580173e+00 -1.03920854e+01 1.57889370e+02 -50.2562 -7.4568 -3.6750 -0.0003 0.0006 0.0016 8.8267 23.1074 23.8754 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -48.9942 22.6150 23.4861 38.3526 45.4130 51.4699 52.7609 58.7279 63.4159 65.3101 72.5586 79.7013 81.5780 91.0130 98.7465 105.8983 115.1165 126.8664 147.1799 153.5131 165.4160 190.3622 194.8098 221.3838 232.2324 246.3843 265.3769 280.9201 310.5448 330.1016 340.8820 348.4971 352.3165 366.7061 381.9878 407.8485 435.6377 443.7030 496.7789 547.2871 574.8424 581.1694 642.4303 676.0717 706.7145 749.1655 773.6923 779.9843 785.6210 842.8553 888.7952 906.9931 910.7464 926.5679 968.2513 977.0533 981.9779 1009.6736 1012.9085 1026.2370 1038.2744 1042.7323 1052.5660 1061.9626 1070.4552 1076.4808 1101.3139 1114.4783 1119.5938 1122.8872 1124.2831 1138.3993 1144.4875 1146.0582 1156.8843 1167.7130 1187.5746 1210.3210 1215.6443 1252.4101 1258.7498 1286.8638 1300.2350 1324.9756 1345.6250 1351.6823 1355.9319 1364.4531 1397.0476 1400.3489 1429.8035 1434.7225 1438.1765 1440.8297 1450.9416 1456.4892 1458.0839 1462.6437 1468.6542 1469.9325 1471.0528 1475.8428 1477.9935 1478.6721 1479.2990 1481.5629 1484.8449 1610.2264 1651.7080 2878.2676 2925.3424 2949.5871 2958.3317 2962.9715 2976.8180 2981.3174 2987.2720 2988.2902 3002.5789 3015.1175 3037.4338 3049.5564 3051.1593 3055.5639 3070.6528 3072.2834 3080.3052 3081.4296 3084.0286 3085.9232 3087.2862 3093.9361 3095.7483 3196.1692 3537.2255 1.1384 4.2886 2.7025 3.5986 2.5742 3.5508 3.1020 1.4875 3.2776 2.2300 3.7597 2.7894 2.1500 4.4316 2.2022 4.4215 3.9579 3.2470 3.7198 3.5871 1.1059 2.9321 3.1409 2.8517 3.9796 3.8248 3.7225 3.6311 1.5282 2.2755 4.7247 4.2738 4.7444 3.6114 3.7443 3.9119 5.1268 2.3771 4.1249 4.2166 4.2382 3.5650 1.7167 2.7488 9.1309 1.9287 5.1315 2.0763 3.6408 2.9498 2.6150 1.9747 1.9646 2.4767 3.1103 2.5157 2.5891 1.4370 1.3582 2.5428 6.7905 6.9146 1.5024 5.8444 2.7461 2.7141 2.1700 3.8106 1.2554 1.2429 1.2445 2.3892 1.3800 1.4227 1.3642 1.2611 1.2808 1.2164 1.2324 1.1576 1.2716 3.0463 1.1294 1.3183 1.2270 1.4418 1.2362 1.4511 1.2030 1.4109 1.1955 1.0935 1.1280 1.1217 1.1121 1.0476 1.0851 1.0914 1.0541 1.0876 1.0515 1.0569 1.0599 1.0550 1.0529 1.0790 1.0539 10.1557 4.6961 1.0654 1.0570 1.0314 1.0315 1.0306 1.0931 1.0979 1.0597 1.0364 1.0697 1.0568 1.1033 1.0970 1.1009 1.1028 1.1016 1.0971 1.0903 1.1008 1.0639 1.1037 1.1031 1.1045 1.1008 1.1162 1.0660 0.0016 0.0013 0.0009 0.0031 0.0031 0.0055 0.0051 0.0030 0.0078 0.0056 0.0117 0.0104 0.0084 0.0216 0.0127 0.0292 0.0309 0.0308 0.0475 0.0498 0.0178 0.0626 0.0702 0.0823 0.1265 0.1368 0.1545 0.1688 0.0868 0.1461 0.3235 0.3058 0.3470 0.2861 0.3219 0.3834 0.5733 0.2757 0.5998 0.7441 0.8251 0.7094 0.4174 0.7403 2.6869 0.6378 1.8098 0.7442 1.3239 1.2347 1.2171 0.9571 0.9601 1.2528 1.7180 1.4150 1.4709 0.8631 0.8210 1.5778 4.3130 4.4296 0.9807 3.8834 1.8539 1.8531 1.5507 2.7886 0.9272 0.9233 0.9268 1.8243 1.0650 1.1010 1.0758 1.0132 1.0643 1.0498 1.0730 1.0698 1.1870 2.9723 1.1250 1.3636 1.3090 1.5521 1.3391 1.5918 1.3833 1.6301 1.4399 1.3262 1.3747 1.3720 1.3794 1.3094 1.3592 1.3757 1.3395 1.3845 1.3406 1.3563 1.3642 1.3591 1.3575 1.3955 1.3691 15.5143 7.5484 5.2004 5.3293 5.2867 5.3188 5.3308 5.7069 5.7494 5.5716 5.4529 5.6821 5.6604 5.9974 6.0110 6.0382 6.0664 6.1198 6.1013 6.0952 6.1584 5.9622 6.1928 6.1950 6.2291 6.2154 6.7182 7.8582 0.6774 0.1230 0.7424 0.8016 5.5167 1.7105 0.5864 0.0922 4.4849 1.9330 2.7974 0.1831 1.7410 0.8906 0.2495 4.4845 2.5664 9.2596 2.3104 19.4236 0.4963 6.2205 2.2797 3.6086 7.5531 1.4574 11.6122 6.4529 43.3544 106.6397 13.9310 14.4069 15.1315 14.0281 9.6587 36.2486 32.4763 5.9045 2.8544 1.5346 9.6606 2.7466 13.3392 28.1291 115.1555 90.6887 3.5516 10.1653 57.8494 60.9744 17.7607 5.8748 0.6034 11.4295 78.8682 47.8928 4.5706 11.0112 14.8913 69.3567 241.7676 166.8542 9.6132 326.5776 28.9051 29.3240 64.9989 309.5055 1.5861 0.2708 3.5123 37.9515 18.7860 31.3690 18.9973 11.4340 25.0811 20.3463 9.1039 20.9288 12.3810 71.5657 5.9250 38.8621 19.7604 1.4123 11.1817 3.9707 24.9441 0.8252 9.6141 6.7117 1.2051 0.1744 0.8500 11.0039 15.5719 19.9443 0.0616 5.9921 13.3372 49.8894 14.7027 1.4126 2.5020 4.3047 11.3151 182.0508 6.2112 75.3847 70.2104 60.3158 124.1007 80.9121 75.4902 15.0716 21.8564 17.8882 55.0865 30.5118 47.1982 9.7793 48.5912 34.8662 14.7371 16.4090 11.5514 35.4862 37.2687 31.4433 24.3921 18.4161 22.8734 13.2900 8.9671 14 8 8 8 8 8 8 8 6 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 1 1 1 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.01 0.00 0.06 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.02 -0.01 0.01 0.02 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.03 -0.04 0.01 -0.02 0.01 0.03 0.06 -0.34 0.30 0.39 0.15 -0.48 -0.43 0.43 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.02 0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.00 0.03 0.00 0.02 0.02 -0.01 0.01 0.03 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