Gaussian 09 GINC-KIMIK2023 CBGUSER 000087427 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.29699999999985 0 1 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/rA:48SiSiOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31987.inp" -scrdir="/scratch/" chk=000087427.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087427 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 28 28 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 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 R47 1 1 1 1 2 2 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 9 5 6 8 10 11 12 13 14 8 19 20 21 22 23 24 25 26 27 28 15 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.6822 1.682 1.8732 1.8873 1.6784 1.6785 1.8841 1.884 1.4204 1.4204 1.4205 1.4204 1.5361 1.0969 1.0972 1.0969 1.0972 1.0937 1.0938 1.0936 1.0938 1.0937 1.0938 1.5138 1.097 1.0969 1.5138 1.0966 1.0969 1.5137 1.0969 1.0969 1.5138 1.0968 1.097 1.0951 1.0951 1.0937 1.0951 1.095 1.0937 1.0951 1.0951 1.0936 1.0951 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 1 1 1 8 8 19 2 2 2 7 7 21 1 1 1 23 23 24 2 2 2 26 26 27 3 3 3 15 15 29 4 4 4 16 16 31 5 5 5 17 17 33 6 6 6 18 18 35 11 11 11 37 37 38 12 12 12 40 40 41 13 13 13 43 43 44 14 14 14 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 7 9 7 9 9 6 8 10 8 10 10 11 12 13 14 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 109.2522 110.8722 109.272 109.937 110.2098 107.2779 109.6054 110.5271 109.5887 109.5914 110.5279 106.9701 119.3525 119.8702 119.5306 119.5235 115.271 107.7891 107.9049 109.6949 109.6208 106.154 115.2533 107.5616 107.68 109.8434 109.7859 106.3157 110.6266 110.4337 110.5703 108.507 108.152 108.475 110.6977 110.5053 110.6178 108.4483 108.0739 108.414 109.0131 110.4306 110.3973 109.1337 108.9832 108.8549 109.0064 110.3718 110.3777 108.9751 109.2061 108.8774 109.0173 110.3963 110.4171 108.995 109.1385 108.849 109.0068 110.4048 110.4118 108.9321 109.1732 108.8841 110.622 110.6224 110.966 106.9029 108.8112 108.8014 110.6163 110.64 110.9615 106.8938 108.8028 108.8111 110.6252 110.6134 110.966 106.8997 108.8127 108.8088 110.6156 110.6438 110.9669 106.8947 108.7975 108.8067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 4 7 9 3 7 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 7 7 7 6 8 10 5 8 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 19 19 19 20 20 20 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 12 12 12 8 19 20 8 19 20 8 19 20 23 24 25 23 24 25 23 24 25 13 13 13 14 14 14 7 21 22 7 21 22 7 21 22 26 27 28 26 27 28 26 27 28 15 29 30 16 31 32 17 33 34 18 35 36 2 21 22 2 21 22 2 21 22 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -59.3476 61.9663 -179.9956 -60.0728 178.0478 60.0007 56.4668 179.3453 -66.4043 177.3768 -59.7447 54.5056 -62.7772 60.1014 174.3517 -60.1136 179.7425 59.6752 179.8249 59.681 -60.3863 60.1532 -59.9907 179.942 -58.5462 62.3474 179.9962 -60.8871 177.6546 60.0036 56.4831 179.3679 -66.4178 177.385 -59.7302 54.4841 -62.7625 60.1223 174.3366 -59.5887 -179.7521 60.1796 179.5106 59.3472 -60.7212 60.2613 -59.9021 -179.9704 179.9952 60.1063 -60.3213 179.997 -60.3491 60.0557 179.9943 -60.3056 60.1052 -179.9981 -60.3768 60.08 -178.1455 60.193 -56.3728 59.9963 -61.6652 -178.231 -56.1925 -177.854 65.5802 -59.1587 59.1057 179.9675 61.5288 179.7932 -59.345 -179.7145 -61.4501 59.4117 -59.1889 59.0716 179.9545 -179.7048 -61.4443 59.4386 61.4739 179.7344 -59.3827 -59.1511 59.1056 179.9708 -179.7154 -61.4587 59.4065 61.5253 179.7821 -59.3528 -59.194 59.0696 179.9531 -179.7243 -61.4607 59.4227 61.4906 179.7542 -59.3623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 288 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 48 48 48 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= 15576 NPrTT= 74386 LenC2= 13314 LenP2D= 39176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.60D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00434 0.00583 0.00584 0.00584 0.00585 0.00861 0.00959 0.01057 0.01346 0.01421 0.01422 0.01426 0.02911 0.03249 0.03280 0.03303 0.03704 0.04257 0.04731 0.04951 0.05066 0.05386 0.05390 0.05400 0.05418 0.05426 0.05512 0.05739 0.05739 0.05741 0.05741 0.05808 0.05811 0.05814 0.05857 0.05885 0.05917 0.05923 0.05925 0.05928 0.06013 0.06093 0.06765 0.07070 0.08508 0.08626 0.10000 0.10141 0.10732 0.11232 0.11235 0.11252 0.11536 0.12340 0.12895 0.13658 0.13661 0.13667 0.13690 0.15918 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16013 0.16071 0.16171 0.16717 0.17672 0.18146 0.19286 0.19810 0.20368 0.20572 0.20748 0.21334 0.21875 0.21959 0.21966 0.21968 0.22395 0.24717 0.24998 0.25000 0.25155 0.29110 0.30971 0.30975 0.30981 0.31655 0.33992 0.33997 0.34022 0.34024 0.34028 0.34030 0.34032 0.34041 0.34052 0.34067 0.34128 0.34219 0.34230 0.34232 0.34233 0.34235 0.34237 0.34238 0.34248 0.34331 0.34362 0.34381 0.34384 0.34387 0.34393 0.34396 0.34399 0.34401 0.34603 0.35928 0.38105 0.38356 0.38576 0.40544 0.42397 0.42400 0.42436 0.43618 RFO step: Lambda=-2.94798991D-07. 1 2 3 0.00185557 0.00000267 0.00000000 0.00000234 0.00000016 0.00000016 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 R47 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 A82 A83 A84 A85 A86 A87 A88 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.29432 3.28950 3.59543 3.57553 3.29435 3.28948 3.59543 3.57555 2.77248 2.77509 2.77256 2.77513 2.94215 2.09285 2.09544 2.09285 2.09545 2.08695 2.08723 2.08694 2.08695 2.08724 2.08694 2.89117 2.09811 2.10270 2.89076 2.10000 2.09845 2.89118 2.10266 2.09811 2.89075 2.09999 2.09845 2.08576 2.08580 2.09081 2.08586 2.08582 2.09082 2.08576 2.08579 2.09081 2.08585 2.08582 2.09082 1.92313 1.93329 1.80341 1.81413 1.96714 2.02499 1.92316 1.93348 1.80325 1.81411 1.96726 2.02483 2.16928 2.18085 2.16934 2.18088 1.97123 1.89218 1.88240 1.93560 1.93341 1.84366 1.97127 1.89199 1.88264 1.93570 1.93328 1.84360 1.92831 1.94131 1.93203 1.89247 1.87526 1.89258 1.92814 1.94141 1.93214 1.89248 1.87525 1.89254 1.88683 1.91986 1.91773 1.93477 1.92677 1.87815 1.88613 1.91768 1.91756 1.92856 1.93254 1.88161 1.88679 1.91760 1.91995 1.92675 1.93479 1.87824 1.88613 1.91769 1.91752 1.92858 1.93254 1.88162 1.92434 1.92451 1.93193 1.88736 1.89708 1.89769 1.92513 1.92468 1.93143 1.88765 1.89700 1.89701 1.92438 1.92444 1.93193 1.88738 1.89710 1.89769 1.92511 1.92470 1.93143 1.88765 1.89700 1.89701 -1.03469 0.96293 -3.14044 -1.10199 3.10911 0.90238 1.07662 -3.05430 -1.06583 -3.14146 -0.98920 0.99928 -0.97163 1.18063 -3.11408 -1.09294 3.08754 0.98220 3.11471 1.01201 -1.09333 1.02611 -1.07659 3.10125 -1.03430 0.96344 -3.14012 -1.10187 3.10899 0.90239 1.08186 -3.04905 -1.06062 -3.13610 -0.98382 1.00461 -0.96623 1.18605 -3.10871 -1.09046 3.09006 0.98463 3.11719 1.01452 -1.09091 1.02863 -1.07403 3.10372 3.06708 0.95226 -1.11230 3.12084 -1.05682 1.01055 3.06457 -1.11495 0.94969 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0.00027 -0.00054 0.00039 0.00041 -0.00040 0.00053 -0.00391 -0.00349 -0.00360 -0.00419 -0.00377 -0.00389 -0.00424 -0.00382 -0.00394 -0.00099 -0.00100 -0.00116 -0.00091 -0.00090 -0.00082 -0.00072 -0.00085 -0.00071 -0.00126 -0.00126 -0.00117 0.00046 0.00084 0.00047 0.00085 0.00123 0.00086 0.00045 0.00083 0.00046 -0.00057 -0.00067 -0.00065 -0.00049 -0.00059 -0.00056 -0.00025 -0.00036 -0.00033 -0.00005 -0.00014 -0.00011 0.00012 0.00003 0.00006 -0.00026 -0.00036 -0.00033 -0.00053 -0.00064 -0.00061 -0.00028 -0.00038 -0.00035 -0.00046 -0.00057 -0.00053 -0.00006 -0.00016 -0.00013 0.00011 0.00001 0.00004 -0.00027 -0.00037 -0.00033 3.29421 3.28944 3.59550 3.57548 3.29423 3.28944 3.59546 3.57551 2.77273 2.77537 2.77276 2.77539 2.94264 2.09273 2.09532 2.09273 2.09533 2.08692 2.08729 2.08686 2.08692 2.08729 2.08686 2.89104 2.09807 2.10259 2.89068 2.09991 2.09837 2.89105 2.10257 2.09808 2.89068 2.09990 2.09837 2.08573 2.08577 2.09078 2.08582 2.08579 2.09079 2.08573 2.08576 2.09078 2.08582 2.08579 2.09079 1.92339 1.93324 1.80328 1.81421 1.96736 2.02463 1.92336 1.93346 1.80313 1.81423 1.96749 2.02445 2.16974 2.18113 2.16986 2.18118 1.97061 1.89248 1.88271 1.93514 1.93345 1.84419 1.97065 1.89232 1.88295 1.93520 1.93333 1.84412 1.92817 1.94121 1.93223 1.89227 1.87545 1.89261 1.92800 1.94129 1.93232 1.89228 1.87547 1.89259 1.88658 1.92003 1.91757 1.93482 1.92684 1.87828 1.88589 1.91758 1.91746 1.92874 1.93264 1.88178 1.88655 1.91747 1.92011 1.92681 1.93482 1.87834 1.88588 1.91759 1.91743 1.92876 1.93264 1.88179 1.92427 1.92438 1.93209 1.88738 1.89710 1.89769 1.92505 1.92457 1.93159 1.88767 1.89701 1.89701 1.92430 1.92432 1.93209 1.88739 1.89711 1.89769 1.92503 1.92459 1.93159 1.88767 1.89701 1.89701 -1.03445 0.96340 -3.14052 -1.10229 3.10869 0.90221 1.07750 -3.05422 -1.06482 -3.14025 -0.98878 1.00062 -0.97030 1.18117 -3.11262 -1.09676 3.08412 0.97866 3.11054 1.00824 -1.09722 1.02192 -1.08038 3.09735 -1.03417 0.96382 -3.14028 -1.10202 3.10871 0.90236 1.08184 -3.04989 -1.06052 -3.13583 -0.98437 1.00500 -0.96582 1.18564 -3.10818 -1.09436 3.08657 0.98102 3.11300 1.01075 -1.09480 1.02439 -1.07786 3.09978 3.06609 0.95126 -1.11346 3.11994 -1.05772 1.00973 3.06385 -1.11581 0.94898 3.12014 -1.05750 1.00995 -2.96828 1.18740 -0.85427 1.18727 -0.94023 -2.98190 -0.85452 -2.98203 1.25948 -1.05168 1.03110 3.13171 1.05395 3.13672 -1.04585 3.13368 -1.06673 1.03388 -1.04598 1.03777 3.13733 3.13866 -1.06077 1.03879 1.05474 3.13849 -1.04513 -1.05201 1.03076 3.13134 3.13350 -1.06692 1.03366 1.05371 3.13648 -1.04613 -1.04583 1.03792 3.13749 3.13879 -1.06064 1.03893 1.05485 3.13860 -1.04501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000021 0.007989 0.001855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.521532e-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 R47 1 1 1 1 2 2 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 9 5 6 8 10 11 12 13 14 8 19 20 21 22 23 24 25 26 27 28 15 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.7433 1.7407 1.9026 1.8921 1.7433 1.7407 1.9026 1.8921 1.4671 1.4685 1.4672 1.4685 1.5569 1.1075 1.1089 1.1075 1.1089 1.1044 1.1045 1.1044 1.1044 1.1045 1.1044 1.5299 1.1103 1.1127 1.5297 1.1113 1.1105 1.5299 1.1127 1.1103 1.5297 1.1113 1.1105 1.1037 1.1038 1.1064 1.1038 1.1038 1.1064 1.1037 1.1038 1.1064 1.1038 1.1038 1.1064 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 1 1 1 8 8 19 2 2 2 7 7 21 1 1 1 23 23 24 2 2 2 26 26 27 3 3 3 15 15 29 4 4 4 16 16 31 5 5 5 17 17 33 6 6 6 18 18 35 11 11 11 37 37 38 12 12 12 40 40 41 13 13 13 43 43 44 14 14 14 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 7 7 7 7 7 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107.8092 110.2567 110.2664 110.6913 108.1377 108.6948 108.7294 110.3019 110.2758 110.6629 108.1545 108.6898 108.6909 110.2588 110.2622 110.6916 108.1387 108.6956 108.7294 110.3009 110.2772 110.6627 108.1546 108.6899 108.6907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 7 9 3 7 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 7 7 7 6 8 10 5 8 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 19 19 19 20 20 20 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 11 11 12 12 12 8 19 20 8 19 20 8 19 20 23 24 25 23 24 25 23 24 25 13 13 13 14 14 14 7 21 22 7 21 22 7 21 22 26 27 28 26 27 28 26 27 28 15 29 30 16 31 32 17 33 34 18 35 36 2 21 22 2 21 22 2 21 22 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -59.2834 55.172 -179.9339 -63.1393 178.1391 51.7024 61.686 -174.9985 -61.0673 -179.9924 -56.6768 57.2543 -55.6702 67.6454 -178.4235 -62.621 176.9032 56.276 178.4595 57.9838 -62.6434 58.7916 -61.6842 177.6886 -59.2611 55.201 -179.9154 -63.1327 178.1319 51.7032 61.9858 -174.6979 -60.7692 -179.6853 -56.369 57.5597 -55.3609 67.9555 -178.1158 -62.4786 177.0474 56.415 178.6017 58.1278 -62.5047 58.9364 -61.5375 177.83 175.7308 54.5605 -63.7304 178.8112 -60.5514 57.9005 175.5869 -63.8821 54.4133 178.8427 -60.5183 57.9333 -170.0961 67.9852 -48.973 67.9773 -53.9414 -170.8997 -48.9865 -170.9052 72.1366 -60.2241 59.1161 179.4708 60.4147 179.7549 -59.8904 179.5611 -61.0987 59.256 -59.9275 59.468 179.7625 179.825 -60.7795 59.5149 60.4473 179.8428 -59.8627 -60.2451 59.095 179.4471 179.5519 -61.108 59.2441 60.3993 179.7394 -59.9085 -59.9183 59.4775 179.7724 179.8332 -60.7709 59.5239 60.4536 179.8494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 264.29699999999985 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/rA:48SiSiOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.626034 0.000000 1.682197 5.192537 0.000000 1.682030 5.802622 2.743162 0.000000 5.182013 1.678402 5.571466 6.072506 0.000000 5.793776 1.678473 6.073163 7.173915 2.743145 0.000000 1.873244 2.894601 2.929890 2.913256 3.431201 4.294601 0.000000 2.885384 1.884073 3.431386 4.294648 2.929922 2.913374 1.536098 0.000000 1.887292 5.272127 2.913308 2.929915 6.289443 6.180647 3.028361 3.525935 0.000000 5.261568 1.883977 6.289319 6.179861 2.913190 2.929911 3.525520 3.028388 5.576703 0.000000 2.681345 5.457290 1.420359 3.263812 5.409404 6.369947 3.440430 3.981589 4.257428 6.740435 0.000000 2.688242 7.148281 3.279526 1.420424 7.449979 8.440792 4.257205 5.531805 3.423860 7.534629 3.817691 0.000000 5.452079 2.680478 5.413571 6.373885 1.420465 3.262197 3.985115 3.442854 6.744050 4.257520 4.968325 7.657453 0.000000 7.138906 2.680391 7.452016 8.440694 3.283124 1.420401 5.531645 4.257153 7.533407 3.419941 7.656291 9.749940 3.820715 0.000000 3.986523 6.441353 2.389542 4.631054 6.374837 7.064051 4.793173 5.022210 5.264566 7.913894 1.513784 4.906895 5.673512 8.324661 0.000000 3.990019 8.126353 4.642204 2.389532 8.243649 9.547932 5.264253 6.682069 4.781273 8.349430 4.898960 1.513830 8.491027 10.788069 5.987817 0.000000 6.429061 3.984189 6.371584 7.059378 2.389659 4.632772 5.019431 4.791806 7.911381 5.264499 5.665935 8.316161 1.513748 4.916341 6.336184 8.942074 0.000000 8.118046 3.984077 8.245574 9.548049 4.644233 2.389478 6.681970 5.264239 8.348962 4.778933 8.489247 10.788265 4.899522 1.513779 8.950347 11.927708 5.995504 0.000000 2.442876 3.090600 3.837654 3.108998 3.736745 4.598892 1.096867 2.167574 3.182583 3.079239 4.427150 4.461617 4.593291 5.713522 5.829134 5.300857 5.543652 6.952986 0.000000 2.444720 3.057285 3.184720 3.069938 3.009861 4.550526 1.097199 2.166874 3.970079 3.846535 3.222926 4.447323 3.409184 5.674664 4.614923 5.263022 4.203911 6.904254 1.754032 0.000000 3.087152 2.449511 3.741005 4.602650 3.835598 3.105397 2.169504 1.096915 3.083823 3.179311 4.593575 5.719100 4.427729 4.455845 5.549552 6.957778 5.826950 5.295848 2.511845 3.073767 0.000000 3.054051 2.451338 3.014442 4.554363 3.181397 3.066203 2.168952 1.097158 3.851118 3.968098 3.408378 5.677647 3.222020 4.444890 4.210136 6.907285 4.610631 5.260282 3.073921 2.536052 1.755896 0.000000 2.492444 4.931170 3.153698 3.861853 6.128918 5.573617 3.229193 3.216820 1.093683 5.361128 4.517553 4.426799 6.552764 6.933214 5.352956 5.829827 7.850148 7.601668 3.493324 4.246012 2.532135 3.452232 0.000000 2.489913 5.361476 3.847640 3.167415 6.439920 6.371130 3.224870 3.834525 1.093797 5.285860 5.101012 3.727821 7.099922 7.639410 6.233403 4.868163 8.233453 8.538167 2.993351 4.198609 3.327903 4.416055 1.775380 0.000000 2.491652 6.324591 3.149393 3.174920 7.291146 7.179471 3.988479 4.529768 1.093639 6.669510 4.513812 3.189985 7.647398 8.551978 5.347779 4.570483 8.780438 9.301946 4.187371 4.833824 4.098629 4.711236 1.771285 1.774987 0.000000 4.919329 2.490431 6.127226 5.571499 3.152246 3.861191 3.215029 3.228001 5.360141 1.093752 6.547953 6.933414 4.517080 4.423368 7.850341 7.601133 5.350605 5.827585 2.526640 3.446394 3.490251 4.243473 5.362310 4.962622 6.431035 0.000000 5.348254 2.487817 6.436446 6.366905 3.846751 3.167534 3.830728 3.221931 5.282292 1.093735 7.093355 7.638080 5.100182 3.723599 8.232934 8.535991 6.232649 4.866126 3.320684 4.409091 2.986812 4.194526 4.959960 4.906863 6.354761 1.774732 0.000000 6.315342 2.489410 7.293771 7.179552 3.155612 3.179863 4.531447 3.991529 6.669521 1.093835 7.647281 8.553655 4.519507 3.190818 8.787365 9.302557 5.355002 4.572236 4.094525 4.709419 4.185488 4.835195 6.432307 6.357197 7.762121 1.770624 1.774415 0.000000 2.934252 6.116051 2.075701 2.898898 5.928763 7.198354 3.834405 4.694879 4.615973 7.232815 1.096968 3.279606 5.551715 8.452178 2.140903 4.116320 6.040201 9.384992 4.675544 3.475467 5.336009 4.292417 5.096801 5.352890 4.774040 6.884926 7.635771 8.133187 0.000000 2.935383 4.650884 2.075238 3.645814 4.411972 5.584994 3.033555 3.435548 4.616261 6.042810 1.096899 4.500585 3.894477 6.797343 2.138925 5.492341 4.572856 7.689077 4.065915 2.593214 4.244406 2.838560 4.775863 5.355184 5.093562 5.897095 6.516427 6.870477 1.784447 0.000000 2.944417 7.444353 3.667868 2.074740 7.965192 8.658595 4.603884 5.760275 3.010510 7.702330 4.507787 1.096584 8.268586 9.990497 5.511734 2.138627 9.057617 10.969139 4.697801 5.021011 5.738510 5.971717 4.046177 3.220950 2.537925 7.141161 7.650518 8.754436 4.152646 5.220910 0.000000 2.942365 7.444881 2.919065 2.075041 7.676610 8.629529 4.626181 5.758981 3.809893 8.073883 3.289432 1.096881 7.686227 9.971155 4.132692 2.141804 8.329788 10.927486 5.055522 4.738629 5.995744 5.693873 4.673881 4.366999 3.457891 7.564016 8.208509 9.096243 2.708549 4.157657 1.784369 0.000000 4.648607 2.935818 4.416500 5.593467 2.075284 3.638027 3.441328 3.033694 6.046488 4.616316 3.896076 6.802095 1.096854 4.497707 4.579656 7.696099 2.139011 5.485768 4.247831 2.845226 4.064440 2.588610 5.900222 6.523535 6.870103 4.777243 5.352678 5.098795 4.523344 2.824115 7.436264 6.737366 0.000000 6.117660 2.934595 5.941140 7.207649 2.075558 2.899807 4.703172 3.842802 7.243202 4.615952 5.559370 8.459412 1.096879 3.282406 6.057314 9.391862 2.140867 4.117119 5.338964 4.297057 4.681666 3.482151 6.896974 7.648127 8.140899 5.096215 5.353342 4.777923 6.272635 4.526992 9.008762 8.433575 1.784272 0.000000 7.432131 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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 48 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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|48 H 1S|2S 0.74954 1.22055 0.89661 1.08357 0.83853 0.12120 1.97596 1.97512 1.97277 0.00970 0.01039 0.01231 0.44755 0.43099 0.39091 0.11036 0.12432 0.09914 0.74954 1.22055 0.89659 1.08359 0.83826 0.12109 1.97586 1.97523 1.97284 0.00975 0.01035 0.01230 0.44684 0.43160 0.39140 0.11382 0.12266 0.09891 1.13218 0.85969 0.91436 0.95221 1.28730 1.00227 1.19706 0.52305 0.23102 0.47748 1.13217 0.85971 0.91390 0.94855 0.99643 1.29029 1.20218 0.22755 0.52281 0.48175 1.13217 0.85970 0.91399 0.95177 1.28737 1.00312 1.19800 0.52338 0.23090 0.47731 1.13217 0.85970 0.91410 0.94924 0.99729 1.29050 1.20172 0.22684 0.52243 0.48039 1.17415 0.81430 0.69387 0.80305 0.89946 0.92036 0.91135 0.19375 0.26620 0.19612 1.17415 0.81431 0.69359 0.80274 0.89669 0.91972 0.91021 0.19705 0.26374 0.19651 1.17409 0.81442 0.70356 0.82335 0.91934 0.93724 0.93040 0.24677 0.28401 0.24679 1.17409 0.81441 0.70360 0.82371 0.91947 0.93783 0.93097 0.24681 0.28340 0.24668 1.17434 0.81426 0.74488 0.57464 0.96419 0.73802 0.91198 0.17309 0.01030 0.11831 1.17434 0.81429 0.74552 0.57240 0.72258 0.96825 0.92340 0.00961 0.16948 0.11479 1.17434 0.81426 0.74494 0.57464 0.96476 0.73758 0.91169 0.17320 0.01017 0.11773 1.17434 0.81429 0.74537 0.57290 0.72285 0.96813 0.92365 0.00983 0.16941 0.11567 1.17421 0.81430 0.72848 0.66472 0.93425 0.90073 0.89541 0.24202 0.16361 0.16089 1.17421 0.81431 0.72851 0.66411 0.90682 0.93456 0.88890 0.17299 0.24220 0.15114 1.17421 0.81430 0.72847 0.66476 0.93440 0.90070 0.89538 0.24200 0.16336 0.16076 1.17421 0.81431 0.72848 0.66425 0.90692 0.93471 0.88882 0.17287 0.24208 0.15097 0.51053 0.23282 0.51050 0.23034 0.51069 0.23399 0.51071 0.23150 0.50569 0.23820 0.50580 0.24761 0.50712 0.24731 0.50556 0.23768 0.50571 0.24681 0.50704 0.24744 0.52201 0.26945 0.52354 0.28577 0.52292 0.28045 0.52223 0.27467 0.52347 0.28515 0.52202 0.26934 0.52283 0.27997 0.52222 0.27449 0.51266 0.26150 0.51269 0.26101 0.51344 0.28560 0.51283 0.26254 0.51276 0.26070 0.51341 0.28564 0.51265 0.26155 0.51268 0.26094 0.51342 0.28538 0.51282 0.26236 0.51273 0.26050 0.51343 0.28541 -0.1051 -0.4226 -0.0314 0.4366 -115.8084 -119.3022 -138.2692 -0.0891 0.7820 -0.0365 8.6515 5.1577 -13.8092 -0.0891 0.7820 -0.0365 -1.7718 -35.7979 -0.0129 -0.3149 -2.0833 -0.0178 -0.2084 -7.4994 -0.0957 5.7462 -7709.6589 -1990.5631 -1288.6497 -1.3831 12.0183 0.0301 -0.0822 -44.0391 -0.0090 -1684.7124 -1688.5080 -546.0598 0.0840 -5.5291 -0.1822 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 0 264.29699999999985 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/rA:48SiSiOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.629415 0.000000 1.743280 5.176688 0.000000 1.740727 5.746449 2.857190 0.000000 5.178884 1.743294 5.402387 6.040349 0.000000 5.746846 1.740717 6.039004 7.118530 2.857227 0.000000 1.902620 2.890265 3.001880 2.871589 3.507408 4.281705 0.000000 2.890230 1.902618 3.504026 4.281715 3.002095 2.871563 1.556921 0.000000 1.892087 5.511252 2.853021 3.025407 6.485763 6.267419 3.218510 3.653812 0.000000 5.508801 1.892100 6.481927 6.264601 2.852866 3.025531 3.650679 3.218358 6.301644 0.000000 2.841371 5.388342 1.467135 3.488240 5.132617 6.315402 3.563413 4.081880 4.284684 6.776755 0.000000 2.848812 7.188715 3.532961 1.468515 7.456732 8.500927 4.306479 5.639716 3.586619 7.716048 4.141248 0.000000 5.393166 2.841461 5.135429 6.319205 1.467175 3.488182 4.087890 3.564040 6.782669 4.284605 4.566907 7.623643 0.000000 7.189131 2.848838 7.455839 8.500836 3.532981 1.468534 5.639692 4.306478 7.718639 3.586830 7.620492 9.907540 4.140983 0.000000 4.113463 6.490967 2.426611 4.814567 6.177599 7.137136 4.970035 5.219619 5.188668 8.050599 1.529940 5.182340 5.335563 8.379606 0.000000 4.116346 8.013208 4.862084 2.426927 8.118565 9.481149 5.203866 6.680276 4.987383 8.294450 5.189563 1.529723 8.360465 10.825027 6.266269 0.000000 6.498289 4.113407 6.183395 7.144039 2.426614 4.813396 5.227629 4.971462 8.058253 5.188389 5.339560 8.385938 1.529947 5.180145 6.025472 8.919242 0.000000 8.013867 4.116356 8.118263 9.481367 4.862373 2.426934 6.680258 5.203825 8.297168 4.987375 8.358133 10.825433 5.189767 1.529718 8.913621 11.869738 6.264419 0.000000 2.485494 3.168156 3.926071 3.024347 3.963033 4.644219 1.107491 2.209270 3.484006 3.315783 4.560977 4.441665 4.826181 5.911567 6.005207 5.150143 5.879660 7.031306 0.000000 2.478541 3.001232 3.207836 3.020820 3.026283 4.552410 1.108857 2.208695 4.127247 3.764549 3.295126 4.452499 3.502333 5.798922 4.761746 5.146243 4.418468 6.955691 1.765785 0.000000 3.168260 2.485344 3.958255 4.646213 3.925929 3.021521 2.209334 1.107486 3.319092 3.486229 4.819238 5.913682 4.559964 4.439124 5.869819 7.034284 6.005278 5.146346 2.527898 3.124835 0.000000 3.000957 2.478734 3.021630 4.550661 3.205866 3.023657 2.208609 1.108867 3.769597 4.127212 3.493073 5.797109 3.292999 4.455129 4.407156 6.953140 4.759902 5.149985 3.124729 2.642374 1.765749 0.000000 2.502419 5.219848 3.085187 3.959280 6.328652 5.684741 3.442840 3.380617 1.104367 6.181550 4.505470 4.621604 6.577320 7.115828 5.249069 6.046035 7.960064 7.531091 3.829942 4.415199 2.857389 3.350592 0.000000 2.512645 5.711110 3.831766 3.266651 6.828638 6.528673 3.477066 3.997556 1.104517 6.179348 5.203474 3.818212 7.332852 7.932803 6.221106 5.033647 8.599741 8.565847 3.386004 4.455265 3.507422 4.377593 1.791887 0.000000 2.505320 6.535761 3.033838 3.293885 7.407491 7.255765 4.151720 4.650660 1.104361 7.384813 4.459589 3.396037 7.571171 8.713863 5.143877 4.861343 8.799358 9.226190 4.466286 4.943816 4.367972 4.616064 1.780585 1.791955 0.000000 5.218208 2.502293 6.325115 5.682518 3.083591 3.959307 3.378314 3.443597 6.182883 1.104367 6.571190 7.113865 4.504115 4.621261 7.952533 7.528848 5.247615 6.045777 2.857171 3.343883 3.834737 4.414528 6.258105 6.005183 7.231802 0.000000 5.705500 2.512734 6.822415 6.522606 3.831749 3.267974 3.990899 3.475825 6.176293 1.104518 7.325023 7.927121 5.203571 3.820389 8.590578 8.560112 6.220982 5.035475 3.498412 4.369455 3.387503 4.455558 6.000782 5.909142 7.279073 1.791899 0.000000 6.534457 2.505413 7.405012 7.254280 3.034904 3.293045 4.649104 4.151706 7.385115 1.104363 7.566982 8.712472 4.460496 3.394970 8.793067 9.224760 5.144459 4.859870 4.366286 4.613553 4.467402 4.943965 7.230616 7.282098 8.464913 1.780579 1.791935 0.000000 3.069787 5.931876 2.121183 3.113556 5.545001 7.062223 3.849011 4.703722 4.676107 7.111031 1.110271 3.605043 5.071063 8.349631 2.186964 4.415003 5.624615 9.208565 4.698190 3.407729 5.477774 4.312624 5.120404 5.482992 4.782291 6.737554 7.702111 7.895163 0.000000 3.135397 4.546448 2.121493 3.924314 4.103454 5.482168 3.212578 3.533736 4.699338 6.005681 1.112700 4.852757 3.460749 6.712380 2.182977 5.801473 4.248636 7.518085 4.261477 2.761601 4.432895 2.928675 4.794441 5.541682 5.096239 5.860689 6.653383 6.706188 1.793966 0.000000 3.122131 7.573220 3.953630 2.121574 8.063669 8.782450 4.702179 5.917856 3.224419 8.048585 4.844273 1.111272 8.305740 10.213339 5.792961 2.183014 9.192870 11.049477 4.733481 5.076348 5.987515 6.113152 4.304495 3.291757 2.857606 7.505224 8.111921 9.095227 4.484886 5.583708 0.000000 3.102648 7.524821 3.192995 2.120862 7.667900 8.745572 4.717956 5.924995 3.884922 8.279176 3.635248 1.110454 7.622188 10.163700 4.430615 2.185291 8.347986 11.008866 5.080700 4.779409 6.268309 5.875146 4.805543 4.375520 3.510193 7.745370 8.558979 9.254348 3.068199 4.521569 1.795227 0.000000 4.552847 3.136514 4.107604 5.486719 2.121415 3.925999 3.541435 3.214618 6.013389 4.699691 3.461007 6.716046 1.112681 4.854038 4.244623 7.520462 2.182950 5.803517 4.441360 2.939574 4.262122 2.760201 5.869173 6.662659 6.711916 4.793440 5.542088 5.097434 4.005047 2.353936 7.414999 6.626892 0.000000 5.934842 3.068955 5.546220 7.064438 2.121283 3.112604 4.707604 3.847819 7.115129 4.675714 5.069894 8.351324 1.110272 3.604680 5.619214 9.209663 2.186988 4.415017 5.481770 4.320309 4.694186 3.404988 6.741977 7.708338 7.897357 5.118880 5.482941 4.782924 5.741641 4.004306 8.957742 8.301217 1.794010 0.000000 7.572480 3.121930 8.061785 8.781208 3.953191 2.121591 5.916452 4.702070 8.050151 3.224378 8.301680 10.212288 4.843626 1.111269 9.186009 11.048048 5.790342 2.183023 5.983909 6.112749 4.732011 5.078824 7.505852 8.116657 9.095938 4.303958 3.294249 2.855661 8.955214 7.410112 10.481707 10.577932 5.584469 4.484341 0.000000 7.526147 3.102879 7.667817 8.746278 3.193206 2.120847 5.926279 4.718056 8.282419 3.885548 7.619803 10.164322 3.634814 1.110452 8.342144 11.008992 4.427900 2.185289 6.268312 5.878500 5.078379 4.780955 7.748169 8.565106 9.256239 4.805068 4.377973 3.510258 8.300248 6.624147 10.579543 10.369617 4.522325 3.068142 1.795232 0.000000 4.336524 7.353333 2.681481 4.855553 7.156306 8.022312 5.539385 5.918769 5.184609 8.844286 2.174459 4.909752 6.395123 9.316757 1.103739 6.013966 7.091040 9.817288 6.504267 5.430467 6.454577 5.164292 5.343763 6.224960 4.906968 8.696027 9.314274 9.650651 2.532114 3.099860 5.433092 4.007101 5.293629 6.693571 10.097006 9.344539 0.000000 4.373232 6.288133 2.672634 5.401981 6.110562 6.673432 5.111564 5.034527 5.192501 7.980095 2.174597 5.876727 5.217909 7.884434 1.103759 7.085548 6.066694 8.254069 6.189155 5.046754 5.588331 4.076884 5.019735 6.263632 5.199280 8.032758 8.463377 8.703794 3.101897 2.531056 6.358180 5.194726 4.192390 5.286809 8.756043 7.896934 1.787461 0.000000 4.990028 6.935543 3.398801 5.522478 6.349966 7.595016 5.635850 5.894670 6.224096 8.498322 2.181983 5.886268 5.338496 8.734011 1.106408 6.793037 5.763839 9.300645 6.670981 5.236133 6.658189 5.082764 6.302676 7.227781 6.210375 8.376445 9.144600 9.146080 2.536675 2.526904 6.611879 5.107655 4.298050 5.645449 9.572330 8.558402 1.795891 1.796296 0.000000 4.351166 7.886189 4.909722 2.679632 7.757021 9.416369 5.211311 6.711496 5.561489 8.199234 4.924245 2.174879 7.918926 10.708893 6.015470 1.103788 8.310861 11.816209 5.243374 4.919211 7.226323 6.943183 6.554830 5.715815 5.529684 7.392093 8.600605 9.053509 4.002417 5.447395 3.099805 2.531001 7.095566 8.831137 10.960942 10.782053 5.862149 6.922769 6.380564 0.000000 4.359746 7.925009 5.428873 2.675492 8.139935 9.443355 5.190391 6.698475 5.119555 7.959997 5.866019 2.174534 8.569751 10.748539 7.071827 1.103770 9.149654 11.846733 4.902165 5.200401 6.978566 7.138526 6.193741 4.934828 5.138952 7.133939 8.150488 8.884152 5.161426 6.348249 2.529735 3.100860 7.827621 9.441894 10.861105 10.976010 6.909427 7.826393 7.630256 1.787700 0.000000 4.995686 9.078313 5.583583 3.399235 9.186607 10.509474 6.240863 7.680838 5.653774 9.385731 5.909691 2.181437 9.367634 11.873400 6.811040 1.106412 9.906799 12.879636 6.207537 6.212171 7.989652 7.896952 6.724466 5.702903 5.336982 8.625709 9.623058 10.325078 5.111484 6.634053 2.528769 2.534034 8.487580 10.198614 12.114412 12.068393 6.398832 7.660578 7.321082 1.795878 1.795876 0.000000 7.359463 4.335833 7.160997 8.028437 2.681672 4.853063 5.925493 5.539980 8.850641 5.184089 6.398347 9.322479 2.174492 4.906007 7.090430 9.822655 1.103738 6.010274 6.463026 5.174143 6.503290 5.428338 8.701912 9.322362 9.655767 5.342246 6.224698 4.907305 6.698581 5.296710 10.103097 9.349826 3.099853 2.532073 5.429027 4.002893 8.164318 7.068409 6.838635 9.221368 9.974886 10.836773 0.000000 6.296970 4.373628 6.117695 6.682024 2.672385 5.401284 5.043951 5.114163 7.989119 5.192260 5.223206 7.892404 2.174547 5.874646 6.068307 8.261263 1.103755 7.083902 5.600560 4.088800 6.191379 5.045418 8.041445 8.473691 8.711761 5.018308 6.263389 5.199777 5.293754 4.197012 8.764478 7.904413 2.531025 3.101873 6.355470 5.191968 7.070973 6.299695 5.788294 7.578554 8.462323 9.246937 1.787468 0.000000 6.943850 4.990039 6.357188 7.602880 3.398818 5.521534 5.903291 5.637286 8.506824 6.223871 5.344370 8.741360 2.181995 5.884361 5.765609 9.307155 1.106409 6.791506 6.668447 5.095137 6.670588 5.234295 8.385149 9.154331 9.153116 6.301248 7.227736 6.210998 5.652313 4.304691 9.580166 8.565418 2.526807 2.536823 6.609573 5.105172 6.840564 5.788609 5.335948 8.657723 9.653070 10.234932 1.795900 1.796293 0.000000 7.887812 4.351247 7.757674 9.417534 4.910323 2.679542 6.712571 5.211244 8.202736 5.561572 7.917577 10.710171 4.924830 2.174860 8.305921 11.817046 6.014156 1.103786 7.224562 6.947493 5.238691 4.922823 7.395473 8.606934 9.055441 6.554628 5.717363 5.528697 8.830847 7.094578 10.963219 10.782786 5.449864 4.002685 3.099799 2.531024 9.216427 7.572058 8.651882 11.738196 11.896503 12.796116 5.859002 6.921777 6.379553 0.000000 7.924897 4.359673 8.139005 9.442933 5.429081 2.675591 6.697392 5.190351 7.962070 5.119251 8.566904 10.748456 5.866353 2.174548 9.143817 11.846337 7.070342 1.103770 6.973858 7.139807 4.898379 5.205028 7.135329 8.155694 8.885136 6.193633 4.936221 5.136824 9.440283 7.824619 10.862074 10.975413 6.350640 5.161294 2.529714 3.100870 9.969327 8.454973 9.646476 11.895278 11.784139 12.832302 6.906042 7.825232 7.629150 1.787699 0.000000 9.078946 4.995702 9.186428 10.509610 5.583787 3.399244 7.680802 6.240830 9.388335 5.653852 9.365501 11.873717 5.909681 2.181430 9.901379 12.879500 6.808607 1.106413 7.986702 7.899439 6.204036 6.215659 8.627800 9.628622 10.326459 6.724079 5.705110 5.335535 10.197680 8.485454 12.115715 12.068253 6.635740 5.111638 2.528836 2.533984 10.831547 9.239995 10.228601 12.795171 12.832497 13.903951 6.394506 7.658148 7.318933 1.795878 1.795875 0.000000 0.4386441 0.1451221 0.1356558 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= 242 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 15576 NPrTT= 74386 LenC2= 13271 LenP2D= 38791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.60D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1353.23935933608 -1353.43022471876 -0.190865382680 -1353.89641813023 -0.466193411470 -1353.91417064508 -0.017752514847 -1353.92532924755 -0.011158602470 -1353.92542196466 -0.000092717112 -1353.92543799650 -0.000016031832 -1353.92542909287 0.000008903629 -1353.92542866617 0.000000426696 -1353.92542983680 -0.000001170632 -1353.92542989735 -0.000000060545 -1353.92542991282 -0.000000015469 -1353.92542991332 -0.000000000505 -1353.92542991332 0.000000000003 -1353.92542991330 0.000000000021 -1353.92542991 15 1.349418448890e+03 -6.684754378954e+03 2.233387543334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.13585915e-02 -1.66247005e-01 -1.23655062e-02 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 14 14 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028085688 0.039026875 0.009124432 0.034766236 0.039555741 -0.006640313 0.004581347 0.004231299 0.023571714 -0.008401898 -0.003311392 -0.024026386 -0.005076118 0.002664360 -0.024770108 0.006772935 -0.003404871 0.024698522 -0.003005720 -0.006433702 -0.012496234 -0.000525845 -0.006221871 0.010856150 0.005021379 -0.008519062 0.002904097 -0.005789597 -0.007656712 -0.003855984 0.001157332 -0.022656380 0.001984560 0.022479557 -0.000700863 -0.003773688 -0.001115632 -0.022641879 -0.001989373 -0.023273032 -0.000578807 0.004084721 0.000557588 -0.001337381 0.006104571 0.000641193 -0.000373006 -0.006362369 -0.000547059 -0.001289409 -0.006160143 -0.000667565 -0.000402621 0.006369562 0.001367051 0.004815605 -0.005653485 -0.002138817 -0.004760453 -0.007806555 -0.001165700 0.004702788 0.005691682 0.002300798 -0.004661864 0.007859223 -0.004130292 0.000607208 0.005172201 -0.000377630 0.004701076 -0.004720797 0.005575697 0.003022087 0.005336956 0.004145099 0.000450396 -0.005067913 0.000404672 0.004622425 0.004839319 -0.005504283 0.003157428 -0.005385943 0.004436480 -0.001185049 -0.008730432 -0.008056385 -0.001724248 -0.007416324 0.002444221 0.006774764 0.007306988 0.002134824 -0.005411102 0.007968660 0.007972234 -0.001617284 0.007462345 -0.004521819 -0.001155796 0.008697705 -0.002320627 0.006716169 -0.007243065 -0.002111379 -0.005364085 -0.007967372 0.006015296 0.000440624 0.001646927 -0.005271663 0.000463336 0.003405807 -0.000319581 -0.007467485 -0.002450296 -0.000710779 -0.005891642 -0.002162260 -0.000730663 0.005593584 -0.002689678 0.007664244 0.000062966 0.001691457 -0.005972274 0.000421861 -0.001676792 0.005306546 0.000437951 -0.003368876 0.000318682 -0.007466543 0.002475480 0.000693930 -0.005912278 0.002159422 0.000762814 0.005579208 0.002698088 -0.007700108 0.000098037 -0.001696200 0.039555741 0.009369793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1353.95249685473 -1353.95281358123 -0.000316726507 -1353.95280849588 0.000005085354 -1353.95281540862 -0.000006912738 -1353.95316373749 -0.000348328875 -1353.95316449490 -0.000000757407 -1353.95316440587 0.000000089024 -1353.95316464186 -0.000000235984 -1353.95316464706 -0.000000005199 -1353.95316464732 -0.000000000265 -1353.95316464743 -0.000000000111 -1353.95316464742 0.000000000016 -1353.95316465 12 1.347910532180e+03 -6.617501363846e+03 2.201020875656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -65.485989 -65.485984 -18.740128 -18.740124 -18.739885 -18.739880 -9.941415 -9.941405 -9.940947 -9.940942 -9.888230 -9.888152 -9.880108 -9.880105 -9.879636 -9.879632 -9.875368 -9.875357 -5.103233 -5.103225 -3.515791 -3.515785 -3.513892 -3.513885 -3.511599 -3.511593 -0.899932 -0.899768 -0.884427 -0.884382 -0.689150 -0.673493 -0.668378 -0.666371 -0.666335 -0.628953 -0.626099 -0.564530 -0.546837 -0.543454 -0.543318 -0.537302 -0.464545 -0.464526 -0.429496 -0.424751 -0.412820 -0.411319 -0.406342 -0.404060 -0.395599 -0.387013 -0.364063 -0.360521 -0.357717 -0.356718 -0.354661 -0.349371 -0.346651 -0.344490 -0.340991 -0.332277 -0.327533 -0.326848 -0.323441 -0.318044 -0.314517 -0.312494 -0.310947 -0.306400 -0.306024 -0.295114 -0.268344 -0.257746 -0.255354 -0.231632 -0.223297 -0.217557 -0.215771 -0.213418 -0.212145 0.029093 0.030763 0.041042 0.048434 0.061590 0.066264 0.068197 0.089345 0.090606 0.099915 0.100865 0.105354 0.109656 0.121699 0.126746 0.130822 0.134161 0.135185 0.138088 0.140734 0.140833 0.141285 0.154473 0.158518 0.164278 0.164989 0.167221 0.170618 0.179201 0.181068 0.181903 0.182023 0.182710 0.186645 0.187052 0.187711 0.189542 0.190725 0.192190 0.199749 0.199787 0.203823 0.207007 0.213230 0.214900 0.228979 0.248666 0.258808 0.262287 0.266698 0.271446 0.274651 0.276774 0.280560 0.281721 0.285178 0.288733 0.289711 0.298632 0.298920 0.306031 0.310391 0.315529 0.321626 0.321803 0.329224 0.330628 0.338731 0.355786 0.357905 0.376754 0.382632 0.406619 0.407939 0.428634 0.434477 0.437509 0.452879 0.460902 0.465224 0.482256 0.503273 0.506530 0.525937 0.531002 0.545132 0.548222 0.564304 0.585909 0.597833 0.652820 0.776584 0.790544 0.810452 0.814557 0.821692 0.831128 0.850399 0.856324 0.857587 0.860570 0.879699 0.891194 0.897305 0.906003 0.912509 0.923630 0.941795 0.951931 0.953890 0.963210 0.984307 0.993714 1.022119 1.031851 1.032888 1.042509 1.044177 1.068380 1.068598 1.079015 1.080096 1.081398 1.086969 1.087965 1.088580 1.092499 1.093934 1.101611 1.123892 1.128998 1.142488 1.144725 1.149314 1.168015 1.183037 1.195647 1.228217 1.240561 1.250370 1.265072 1.269328 1.288692 1.321796 1.413712 1.573821 1.587750 1.716359 1.729327 4.946622 4.983882 4.996865 5.020244 5.068970 5.085122 5.590763 5.615623 22.487102 22.498248 22.503535 22.533104 22.585923 22.597269 22.607590 22.630195 22.630515 22.634000 22.638432 22.652066 41.501464 41.507797 41.553863 41.564289 142.936982 142.969280 92.156069 92.156076 29.118890 29.118914 29.118833 29.118899 15.960509 15.961388 15.961307 15.961309 15.957620 15.956607 15.956721 15.956726 15.956754 15.956755 15.955158 15.955244 13.061948 13.061951 12.096252 12.096380 12.097761 12.098061 12.100172 12.100193 2.524843 2.528354 2.613871 2.615195 1.366374 1.514697 1.517534 1.560552 1.554078 1.357496 1.346666 1.428590 1.526356 1.515295 1.506685 1.482290 1.639478 1.582777 1.488285 1.580327 0.975676 1.007264 1.031425 1.020527 0.951027 1.143391 1.149216 1.240354 1.063953 1.035207 1.224570 1.172953 1.171079 1.418839 1.289399 1.165032 1.216050 1.192771 1.286607 1.209310 1.193078 1.147036 1.183917 1.134591 1.438985 1.385722 1.750823 1.965714 1.916090 2.142083 2.048871 2.087779 2.032475 2.145398 2.171814 1.464446 2.117565 1.641200 1.750220 1.446737 1.261115 1.438414 1.357678 1.419645 1.146555 1.256934 1.256341 1.164922 1.246515 1.287238 1.454991 1.046135 1.321986 1.380568 1.059787 1.157694 1.429540 1.429010 1.312278 1.271893 1.357686 1.220257 1.285372 1.296602 1.149232 1.125402 0.953830 1.122179 0.955209 1.003661 1.026738 1.082860 1.127411 1.135685 1.246260 1.350255 1.341373 1.144140 1.527210 1.473919 1.655691 1.391955 1.334201 1.472250 1.462762 1.323883 1.526204 1.458112 1.520059 1.373259 1.282048 1.343162 1.329091 1.417060 1.388031 1.305350 1.517301 1.322422 1.733307 1.480480 2.079605 1.614295 1.936372 1.580587 2.034910 1.635238 1.854878 2.521546 2.181005 2.294505 2.059938 2.621079 2.619792 2.552130 1.942302 2.575397 2.348471 2.595565 2.172491 2.179052 2.151435 2.038658 1.927513 1.910016 2.269896 2.170526 2.471448 2.500889 2.656379 2.735374 2.651408 2.762997 2.848133 2.826678 2.869707 2.863751 2.847079 3.028771 2.999050 2.969120 2.956733 3.084224 2.945192 3.024406 2.990508 3.063427 3.005129 2.862092 2.609276 2.729415 2.632971 2.737939 2.621355 2.542228 2.626734 2.572633 2.584389 2.617302 2.622219 2.626664 2.590844 2.618582 2.606755 2.682162 2.810980 2.713967 2.935354 2.769276 2.617854 3.016149 2.755597 2.757081 3.026800 2.731768 2.743151 2.717803 2.651441 2.746956 2.755463 2.933474 4.912902 4.939943 5.182954 5.208464 9.664054 9.675079 9.749860 9.770242 9.705932 9.711191 22.111033 22.142130 57.402890 57.403810 57.404246 57.405234 57.411231 57.394826 57.395645 57.382820 57.381802 57.381004 57.380020 57.381556 105.850310 105.849604 105.845638 105.845145 369.869694 369.905491 1.347910532180D+03 PT3953.400S 2017-06-15T15:16:33.000+02:00 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 48 Si Si O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.530491 1.528824 -0.576622 -0.575338 -0.577700 -0.574380 -0.872620 -0.868705 -1.079981 -1.080983 -0.224015 -0.214660 -0.223308 -0.216430 -0.678616 -0.677742 -0.678361 -0.677619 0.256653 0.259159 0.255319 0.257784 0.256109 0.246585 0.245569 0.256756 0.247486 0.245519 0.208544 0.190698 0.196636 0.203101 0.191374 0.208641 0.197199 0.203292 0.225833 0.226300 0.200957 0.224627 0.226540 0.200950 0.225803 0.226377 0.201196 0.224818 0.226775 0.201166 0.00000 -18.73988 -9.94142 -9.94141 -9.94095 -9.94094 -9.88823 -9.88815 -9.88011 -9.88011 -9.87964 -9.87963 -9.87537 -9.87536 -5.10323 -5.10323 -3.51579 -3.51578 -3.51389 -3.51389 -3.51160 -3.51159 -0.89993 -0.89977 -0.88443 -0.88438 -0.68915 -0.67349 -0.66838 -0.66637 -0.66633 -0.62895 -0.62610 -0.56453 -0.54684 -0.54345 -0.54332 -0.53730 -0.46454 -0.46453 -0.42950 -0.42475 -0.41282 -0.41132 -0.40634 -0.40406 -0.39560 -0.38701 -0.36406 -0.36052 -0.35772 -0.35672 -0.35466 -0.34937 -0.34665 -0.34449 -0.34099 -0.33228 -0.32753 -0.32685 -0.32344 -0.31804 -0.31452 -0.31249 -0.31095 -0.30640 -0.30602 -0.29511 -0.26834 -0.25775 -0.25535 -0.23163 -0.22330 -0.21756 -0.21577 -0.21342 -0.21215 0.02909 0.03076 0.04104 0.04843 0.06159 0.06626 0.06820 0.08934 0.09061 0.09991 0.10086 0.10535 0.10966 0.12170 0.12675 0.13082 0.13416 0.13519 0.13809 0.14073 0.14083 0.14129 0.15447 0.15852 0.16428 0.16499 0.16722 0.17062 0.17920 0.18107 0.18190 0.18202 0.18271 0.18665 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-0.19249 0.02766 -0.02799 0.11620 0.08847 -0.06422 -0.03981 -0.16130 -0.23373 -0.07992 -0.09709 0.06021 0.13369 -0.19968 -0.00418 -0.13746 -0.09502 -0.03366 -0.28571 0.27515 -0.23884 0.30878 -0.16626 -0.29875 0.34638 -0.14307 -0.71958 -0.96672 -0.18598 -0.45638 -0.08272 -0.04045 -0.01672 0.01467 0.17827 0.03797 -0.38720 -0.59892 0.40718 0.09608 0.21673 0.06844 -0.28725 0.51919 -0.00024 -0.52644 0.62713 0.14727 -0.30511 -0.20185 0.39166 -0.97627 -0.88825 -1.07272 0.93969 0.30351 0.18632 0.03772 -0.21340 -0.22732 -0.20296 0.05450 0.07146 0.04150 0.15009 0.15313 0.10967 -0.30595 0.12927 0.14971 -0.07233 0.08517 0.12825 0.09887 -0.02380 0.01755 -0.01827 0.01265 0.00670 0.00557 -0.00192 -0.00041 0.03035 -0.02578 0.03761 0.06438 -0.05198 0.00507 -0.00157 0.00476 0.00601 0.05109 -0.07701 -0.06616 -0.03182 0.01163 -0.00820 0.00519 0.00020 -0.00016 0.00689 -0.00565 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 48 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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|48 H 1S|2S 0.74957 1.22053 0.89691 1.08383 0.83974 0.16102 1.97402 1.97242 1.97358 0.01076 0.01190 0.01133 0.42482 0.39572 0.41416 0.13475 0.13805 0.09644 0.74957 1.22053 0.89691 1.08384 0.83976 0.16105 1.97402 1.97241 1.97360 0.01076 0.01191 0.01132 0.42477 0.39555 0.41437 0.13481 0.13798 0.09650 1.13228 0.85963 0.91982 0.95601 1.27570 0.98481 1.18046 0.53103 0.26428 0.48646 1.13228 0.85964 0.91957 0.95413 0.97349 1.28041 1.18839 0.25269 0.53381 0.49756 1.13228 0.85963 0.91983 0.95597 1.27573 0.98492 1.18029 0.53108 0.26442 0.48626 1.13228 0.85964 0.91958 0.95412 0.97348 1.28038 1.18843 0.25269 0.53382 0.49757 1.17420 0.81435 0.69343 0.81185 0.88041 0.91647 0.90443 0.18817 0.26220 0.21031 1.17420 0.81435 0.69343 0.81188 0.88039 0.91649 0.90442 0.18812 0.26234 0.21026 1.17413 0.81444 0.70312 0.83417 0.91725 0.92460 0.92665 0.25339 0.25929 0.26241 1.17413 0.81444 0.70312 0.83419 0.91725 0.92456 0.92669 0.25336 0.25918 0.26258 1.17444 0.81426 0.74472 0.59648 0.94874 0.72636 0.89406 0.17131 0.01712 0.12045 1.17444 0.81431 0.74597 0.58940 0.69347 0.95636 0.91902 0.02319 0.17425 0.11010 1.17444 0.81426 0.74473 0.59644 0.94876 0.72656 0.89382 0.17129 0.01712 0.12052 1.17444 0.81431 0.74597 0.58940 0.69347 0.95636 0.91900 0.02317 0.17424 0.11013 1.17425 0.81434 0.72787 0.67359 0.92888 0.88920 0.89205 0.24039 0.15796 0.16542 1.17425 0.81434 0.72795 0.67308 0.90466 0.93073 0.87473 0.18134 0.24310 0.13828 1.17425 0.81434 0.72787 0.67359 0.92883 0.88911 0.89218 0.24030 0.15782 0.16564 1.17425 0.81434 0.72795 0.67308 0.90464 0.93073 0.87475 0.18131 0.24309 0.13832 0.50557 0.23945 0.50481 0.23202 0.50555 0.23937 0.50482 0.23201 0.50088 0.24075 0.50187 0.25906 0.50154 0.24284 0.50087 0.24069 0.50187 0.25908 0.50155 0.24286 0.51584 0.27977 0.51762 0.29286 0.51648 0.29009 0.51614 0.28426 0.51762 0.29283 0.51584 0.27979 0.51648 0.29011 0.51614 0.28426 0.50914 0.26673 0.50902 0.26531 0.50832 0.29457 0.50915 0.26643 0.50908 0.26555 0.50829 0.29445 0.50914 0.26676 0.50902 0.26529 0.50832 0.29457 0.50915 0.26642 0.50908 0.26555 0.50829 0.29445 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 48 Si Si O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.490424 1.490355 -0.590482 -0.591972 -0.590415 -0.591984 -0.855816 -0.855874 -1.069449 -1.069502 -0.207929 -0.200505 -0.207930 -0.200487 -0.663965 -0.662451 -0.663935 -0.662453 0.254989 0.263171 0.255081 0.263172 0.258375 0.239077 0.255621 0.258437 0.239049 0.255586 0.204392 0.189521 0.193433 0.199598 0.189556 0.204369 0.193415 0.199602 0.224134 0.225668 0.197112 0.224417 0.225368 0.197264 0.224102 0.225695 0.197112 0.224426 0.225362 0.197264 0.00000 -1.71945881e-04 -1.04022833e-02 1.31006417e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -0.0264 0.0003 0.0264 -115.2166 -118.8179 -136.4290 0.0029 0.6022 -0.0136 8.2712 4.6699 -12.9412 0.0029 0.6022 -0.0136 -0.1550 -41.6347 -0.0418 -0.0278 -1.0969 -0.0299 -0.0781 -8.1063 0.0221 11.8826 -7512.9661 -2103.4991 -1464.4881 -1.9167 -28.1193 -1.9947 0.0019 -63.4132 0.0328 -1690.6480 -1671.9198 -603.0043 -0.0735 -6.5646 -0.7949 0 -1353.9531646 2.286E-9 4.061E-5 6.1494614,3.4719898,-9.6214512,0.0021485,0.4477227,-0.0100829 C01 [X(C12H30O4Si2)] -0.0001719 -0.0104023 0.000131 @ 0.000064244 -0.000102041 -0.000004288 -0.000057532 -0.000100854 0.000000429 -0.000008953 0.000122914 -0.000002293 -0.000113778 0.000043445 0.000031372 0.000001613 0.000111584 0.000010856 0.000103190 0.000042219 -0.000032920 0.000105479 -0.000031968 -0.000166879 -0.000105106 -0.000032668 0.000164580 0.000010299 -0.000002540 0.000026187 -0.000010801 0.000001062 -0.000024790 -0.000010789 -0.000075105 -0.000022481 0.000108009 -0.000012822 0.000031413 0.000011363 -0.000059442 0.000007212 -0.000095434 -0.000016697 -0.000030102 -0.000008548 0.000014888 -0.000027204 -0.000002359 -0.000006526 0.000020469 0.000010540 0.000014488 0.000029687 0.000000597 -0.000007767 -0.000019933 -0.000044684 0.000005290 0.000065232 0.000003324 0.000019350 0.000036327 0.000049062 0.000010660 -0.000069121 -0.000007660 0.000025157 -0.000030777 -0.000020284 0.000015800 -0.000035811 0.000018437 0.000000662 0.000016428 -0.000028677 -0.000018139 0.000000750 0.000021018 0.000018608 0.000037353 -0.000019428 0.000000294 -0.000015889 0.000029427 -0.000021230 0.000000656 -0.000003353 -0.000006030 0.000020579 0.000030544 0.000008338 0.000020874 -0.000018520 -0.000018271 -0.000018041 -0.000020093 0.000019455 -0.000015637 -0.000029694 0.000005909 -0.000016340 0.000002901 -0.000007881 -0.000019656 0.000016743 -0.000017390 0.000019117 0.000018859 0.000019732 0.000013913 -0.000013078 0.000003254 -0.000003687 0.000007299 0.000003369 -0.000007768 -0.000000225 0.000010122 0.000017410 0.000001730 0.000011675 0.000014954 0.000000600 -0.000011074 0.000014906 -0.000010738 0.000001815 -0.000005414 0.000012765 0.000003562 0.000003099 -0.000007286 0.000003148 0.000006972 -0.000000035 0.000010207 -0.000017619 -0.000001647 0.000011061 -0.000014883 -0.000000289 -0.000011318 -0.000014943 0.000010947 0.000001695 0.000005703 264.29699999999985 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/rA:48SiSiOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000087427 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C12H30O4Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.29699999999985 0 1 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/rA:48SiSiOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32754.inp" -scrdir="/scratch/" chk=000087427-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087427 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 28 28 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 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| 0.000158 0.000037 0.083232 0.018058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.642556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.6168207743 256 576 256 81 81 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 48 48 48 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 0 264.29699999999985 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/rA:48SiSiOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.629415 0.000000 1.743280 5.176688 0.000000 1.740727 5.746449 2.857190 0.000000 5.178883 1.743293 5.402388 6.040349 0.000000 5.746845 1.740716 6.039004 7.118529 2.857226 0.000000 1.902619 2.890266 3.001880 2.871589 3.507408 4.281705 0.000000 2.890229 1.902619 3.504026 4.281715 3.002095 2.871563 1.556921 0.000000 1.892087 5.511252 2.853021 3.025408 6.485763 6.267419 3.218509 3.653811 0.000000 5.508801 1.892101 6.481928 6.264601 2.852866 3.025531 3.650680 3.218358 6.301644 0.000000 2.841371 5.388343 1.467135 3.488240 5.132618 6.315402 3.563413 4.081880 4.284684 6.776756 0.000000 2.848813 7.188716 3.532960 1.468516 7.456733 8.500927 4.306479 5.639716 3.586619 7.716049 4.141248 0.000000 5.393166 2.841461 5.135429 6.319205 1.467175 3.488182 4.087890 3.564041 6.782669 4.284606 4.566908 7.623643 0.000000 7.189131 2.848837 7.455839 8.500835 3.532981 1.468534 5.639692 4.306478 7.718638 3.586830 7.620492 9.907540 4.140983 0.000000 4.113463 6.490967 2.426611 4.814567 6.177599 7.137136 4.970034 5.219619 5.188668 8.050599 1.529940 5.182340 5.335563 8.379605 0.000000 4.116346 8.013208 4.862083 2.426927 8.118565 9.481149 5.203866 6.680276 4.987382 8.294451 5.189563 1.529723 8.360465 10.825027 6.266270 0.000000 6.498288 4.113406 6.183395 7.144039 2.426614 4.813397 5.227629 4.971463 8.058252 5.188389 5.339561 8.385938 1.529947 5.180145 6.025472 8.919242 0.000000 8.013867 4.116355 8.118263 9.481366 4.862373 2.426934 6.680257 5.203825 8.297168 4.987375 8.358133 10.825432 5.189766 1.529718 8.913620 11.869738 6.264418 0.000000 2.485494 3.168156 3.926071 3.024347 3.963032 4.644218 1.107491 2.209269 3.484006 3.315784 4.560977 4.441666 4.826180 5.911566 6.005207 5.150143 5.879660 7.031305 0.000000 2.478541 3.001233 3.207836 3.020819 3.026283 4.552410 1.108857 2.208695 4.127247 3.764550 3.295127 4.452499 3.502333 5.798922 4.761746 5.146243 4.418468 6.955691 1.765785 0.000000 3.168259 2.485344 3.958255 4.646213 3.925929 3.021521 2.209334 1.107485 3.319091 3.486229 4.819237 5.913682 4.559964 4.439124 5.869819 7.034284 6.005277 5.146345 2.527897 3.124836 0.000000 3.000957 2.478734 3.021630 4.550661 3.205866 3.023656 2.208609 1.108867 3.769596 4.127212 3.493073 5.797109 3.293000 4.455129 4.407156 6.953140 4.759903 5.149985 3.124729 2.642375 1.765748 0.000000 2.502419 5.219848 3.085186 3.959281 6.328652 5.684741 3.442840 3.380616 1.104367 6.181550 4.505470 4.621604 6.577320 7.115827 5.249069 6.046034 7.960064 7.531090 3.829941 4.415199 2.857388 3.350591 0.000000 2.512644 5.711110 3.831765 3.266652 6.828638 6.528672 3.477066 3.997555 1.104516 6.179348 5.203474 3.818212 7.332852 7.932803 6.221106 5.033647 8.599741 8.565846 3.386004 4.455265 3.507421 4.377592 1.791887 0.000000 2.505319 6.535760 3.033837 3.293885 7.407490 7.255764 4.151719 4.650659 1.104361 7.384813 4.459588 3.396036 7.571171 8.713862 5.143877 4.861342 8.799357 9.226189 4.466285 4.943816 4.367971 4.616063 1.780584 1.791954 0.000000 5.218208 2.502293 6.325116 5.682518 3.083591 3.959307 3.378315 3.443597 6.182882 1.104368 6.571191 7.113866 4.504116 4.621261 7.952534 7.528848 5.247615 6.045777 2.857171 3.343884 3.834737 4.414529 6.258105 6.005183 7.231802 0.000000 5.705500 2.512734 6.822415 6.522607 3.831749 3.267975 3.990900 3.475825 6.176293 1.104518 7.325024 7.927122 5.203571 3.820389 8.590578 8.560112 6.220982 5.035474 3.498412 4.369455 3.387504 4.455559 6.000782 5.909142 7.279073 1.791900 0.000000 6.534457 2.505414 7.405013 7.254280 3.034903 3.293045 4.649105 4.151707 7.385115 1.104363 7.566983 8.712473 4.460496 3.394970 8.793067 9.224760 5.144459 4.859869 4.366286 4.613554 4.467402 4.943965 7.230616 7.282097 8.464913 1.780580 1.791935 0.000000 3.069787 5.931876 2.121183 3.113556 5.545001 7.062222 3.849011 4.703722 4.676107 7.111032 1.110271 3.605043 5.071063 8.349631 2.186965 4.415003 5.624615 9.208564 4.698189 3.407728 5.477774 4.312623 5.120403 5.482992 4.782290 6.737554 7.702111 7.895163 0.000000 3.135397 4.546448 2.121494 3.924313 4.103455 5.482168 3.212578 3.533736 4.699338 6.005682 1.112700 4.852756 3.460750 6.712380 2.182978 5.801472 4.248636 7.518084 4.261476 2.761601 4.432895 2.928675 4.794440 5.541681 5.096238 5.860689 6.653383 6.706188 1.793965 0.000000 3.122131 7.573220 3.953630 2.121574 8.063669 8.782450 4.702179 5.917855 3.224419 8.048585 4.844273 1.111271 8.305740 10.213339 5.792961 2.183013 9.192870 11.049476 4.733481 5.076348 5.987514 6.113151 4.304495 3.291757 2.857606 7.505223 8.111921 9.095227 4.484886 5.583707 0.000000 3.102649 7.524821 3.192995 2.120862 7.667900 8.745572 4.717956 5.924995 3.884922 8.279176 3.635248 1.110453 7.622188 10.163700 4.430616 2.185291 8.347986 11.008866 5.080700 4.779409 6.268309 5.875146 4.805543 4.375520 3.510193 7.745369 8.558979 9.254348 3.068199 4.521569 1.795227 0.000000 4.552847 3.136514 4.107604 5.486718 2.121416 3.925999 3.541435 3.214618 6.013389 4.699692 3.461007 6.716046 1.112682 4.854039 4.244623 7.520462 2.182951 5.803517 4.441359 2.939574 4.262121 2.760201 5.869172 6.662658 6.711915 4.793441 5.542088 5.097435 4.005046 2.353936 7.414999 6.626891 0.000000 5.934842 3.068955 5.546220 7.064437 2.121282 3.112604 4.707604 3.847820 7.115129 4.675715 5.069894 8.351323 1.110272 3.604680 5.619214 9.209662 2.186988 4.415017 5.481769 4.320309 4.694185 3.404988 6.741977 7.708337 7.897356 5.118880 5.482941 4.782924 5.741641 4.004306 8.957741 8.301216 1.794009 0.000000 7.572480 3.121929 8.061785 8.781208 3.953190 2.121592 5.916453 4.702071 8.050150 3.224378 8.301680 10.212288 4.843625 1.111269 9.186009 11.048048 5.790342 2.183024 5.983908 6.112749 4.732011 5.078824 7.505852 8.116657 9.095938 4.303958 3.294249 2.855661 8.955214 7.410112 10.481706 10.577932 5.584469 4.484342 0.000000 7.526146 3.102878 7.667817 8.746277 3.193206 2.120847 5.926280 4.718056 8.282418 3.885548 7.619804 10.164322 3.634814 1.110452 8.342144 11.008992 4.427900 2.185288 6.268311 5.878500 5.078379 4.780955 7.748169 8.565105 9.256238 4.805069 4.377973 3.510258 8.300247 6.624147 10.579543 10.369617 4.522326 3.068142 1.795232 0.000000 4.336525 7.353333 2.681481 4.855554 7.156306 8.022311 5.539385 5.918769 5.184609 8.844286 2.174458 4.909752 6.395123 9.316756 1.103739 6.013966 7.091041 9.817288 6.504266 5.430467 6.454577 5.164292 5.343763 6.224960 4.906968 8.696027 9.314274 9.650652 2.532114 3.099860 5.433093 4.007101 5.293629 6.693571 10.097006 9.344539 0.000000 4.373232 6.288133 2.672634 5.401981 6.110562 6.673431 5.111564 5.034527 5.192502 7.980095 2.174597 5.876727 5.217909 7.884434 1.103759 7.085548 6.066694 8.254069 6.189155 5.046754 5.588330 4.076883 5.019735 6.263631 5.199280 8.032758 8.463377 8.703794 3.101897 2.531056 6.358180 5.194726 4.192389 5.286808 8.756043 7.896934 1.787461 0.000000 4.990028 6.935543 3.398801 5.522478 6.349966 7.595015 5.635849 5.894670 6.224096 8.498322 2.181983 5.886267 5.338496 8.734010 1.106407 6.793037 5.763839 9.300644 6.670980 5.236133 6.658188 5.082764 6.302675 7.227780 6.210374 8.376445 9.144600 9.146081 2.536674 2.526904 6.611878 5.107655 4.298050 5.645449 9.572330 8.558401 1.795890 1.796295 0.000000 4.351165 7.886189 4.909721 2.679632 7.757021 9.416368 5.211311 6.711495 5.561489 8.199234 4.924245 2.174879 7.918926 10.708893 6.015471 1.103788 8.310861 11.816208 5.243374 4.919211 7.226322 6.943183 6.554830 5.715815 5.529684 7.392092 8.600604 9.053509 4.002417 5.447394 3.099804 2.531001 7.095566 8.831136 10.960941 10.782052 5.862149 6.922769 6.380564 0.000000 4.359746 7.925010 5.428872 2.675492 8.139936 9.443355 5.190391 6.698475 5.119555 7.959998 5.866019 2.174535 8.569752 10.748538 7.071828 1.103770 9.149655 11.846732 4.902166 5.200401 6.978566 7.138527 6.193740 4.934828 5.138952 7.133939 8.150489 8.884152 5.161427 6.348249 2.529734 3.100860 7.827621 9.441894 10.861105 10.976011 6.909427 7.826393 7.630256 1.787700 0.000000 4.995686 9.078314 5.583583 3.399235 9.186607 10.509473 6.240863 7.680837 5.653774 9.385731 5.909691 2.181437 9.367635 11.873400 6.811041 1.106413 9.906799 12.879636 6.207537 6.212171 7.989652 7.896952 6.724466 5.702904 5.336982 8.625709 9.623058 10.325078 5.111484 6.634052 2.528769 2.534035 8.487580 10.198614 12.114412 12.068393 6.398833 7.660579 7.321082 1.795878 1.795876 0.000000 7.359463 4.335832 7.160998 8.028437 2.681672 4.853063 5.925493 5.539981 8.850641 5.184089 6.398348 9.322479 2.174491 4.906006 7.090430 9.822655 1.103738 6.010273 6.463025 5.174143 6.503290 5.428338 8.701912 9.322362 9.655767 5.342246 6.224697 4.907305 6.698580 5.296710 10.103096 9.349826 3.099854 2.532073 5.429026 4.002893 8.164318 7.068408 6.838635 9.221368 9.974887 10.836773 0.000000 6.296970 4.373628 6.117695 6.682023 2.672385 5.401283 5.043950 5.114163 7.989118 5.192260 5.223206 7.892404 2.174547 5.874646 6.068307 8.261262 1.103755 7.083901 5.600559 4.088800 6.191378 5.045418 8.041444 8.473690 8.711760 5.018308 6.263389 5.199777 5.293753 4.197011 8.764477 7.904413 2.531025 3.101873 6.355470 5.191968 7.070972 6.299694 5.788293 7.578553 8.462323 9.246937 1.787469 0.000000 6.943849 4.990039 6.357189 7.602880 3.398819 5.521535 5.903290 5.637287 8.506823 6.223872 5.344371 8.741360 2.181995 5.884361 5.765608 9.307154 1.106409 6.791506 6.668447 5.095137 6.670588 5.234296 8.385148 9.154331 9.153116 6.301249 7.227736 6.210998 5.652313 4.304691 9.580166 8.565418 2.526808 2.536823 6.609574 5.105173 6.840564 5.788609 5.335948 8.657722 9.653070 10.234932 1.795901 1.796293 0.000000 7.887812 4.351247 7.757674 9.417534 4.910323 2.679542 6.712572 5.211244 8.202735 5.561572 7.917577 10.710171 4.924829 2.174861 8.305920 11.817045 6.014156 1.103786 7.224562 6.947494 5.238691 4.922823 7.395472 8.606933 9.055440 6.554628 5.717363 5.528697 8.830846 7.094578 10.963219 10.782786 5.449864 4.002685 3.099799 2.531023 9.216426 7.572057 8.651881 11.738195 11.896503 12.796116 5.859001 6.921776 6.379553 0.000000 7.924896 4.359673 8.139005 9.442933 5.429080 2.675591 6.697392 5.190351 7.962069 5.119251 8.566904 10.748456 5.866353 2.174548 9.143817 11.846336 7.070341 1.103771 6.973858 7.139807 4.898378 5.205027 7.135328 8.155693 8.885135 6.193634 4.936221 5.136823 9.440282 7.824619 10.862074 10.975412 6.350640 5.161294 2.529714 3.100869 9.969327 8.454973 9.646476 11.895277 11.784139 12.832302 6.906042 7.825231 7.629151 1.787700 0.000000 9.078946 4.995701 9.186428 10.509610 5.583787 3.399245 7.680802 6.240831 9.388335 5.653852 9.365501 11.873718 5.909680 2.181430 9.901379 12.879499 6.808606 1.106414 7.986701 7.899440 6.204037 6.215660 8.627800 9.628622 10.326458 6.724080 5.705111 5.335535 10.197679 8.485454 12.115715 12.068253 6.635741 5.111639 2.528837 2.533984 10.831546 9.239994 10.228601 12.795170 12.832498 13.903951 6.394505 7.658148 7.318933 1.795878 1.795875 0.000000 C12H30O4Si2 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 0 264.29699999999985 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/rA:48SiSiOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4386442 0.1451221 0.1356558 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= 15576 NPrTT= 74386 LenC2= 13271 LenP2D= 38791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.60D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1353.29737318164 -1353.45175251556 -0.154379333927 -1353.90615499561 -0.454402480047 -1353.93600748611 -0.029852490494 -1353.95272287494 -0.016715388835 -1353.95278234496 -0.000059470024 -1353.95281040060 -0.000028055636 -1353.95314886261 -0.000338462011 -1353.95314910107 -0.000000238458 -1353.95314973217 -0.000000631097 -1353.95314986543 -0.000000133268 -1353.95314989728 -0.000000031842 -1353.95314989820 -0.000000000924 -1353.95314989823 -0.000000000035 -1353.95314989826 -0.000000000029 -1353.95314990 15 1.347910619020e+03 -6.617501617493e+03 2.201021027801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549590960. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 1.73D+02 2.43D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.62D+01 3.92D-01. 144 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.06D-02 1.25D-02. 144 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.89D-06 1.81D-04. 57 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.18D-10 8.05D-07. 3 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 6.47D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 636 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.521 0.008 188.222 5.180 0.004 169.601 291.353 0.003 280.787 1.676 -0.001 272.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3887.500S 2017-06-15T15:32:56.000+02:00 -65.48599 -65.48598 -18.74013 -18.74012 -18.73988 -18.73988 -9.94141 -9.94141 -9.94095 -9.94094 -9.88823 -9.88815 -9.88011 -9.88010 -9.87964 -9.87963 -9.87537 -9.87536 -5.10323 -5.10322 -3.51579 -3.51578 -3.51389 -3.51388 -3.51160 -3.51159 -0.89993 -0.89977 -0.88443 -0.88438 -0.68915 -0.67349 -0.66838 -0.66637 -0.66633 -0.62895 -0.62610 -0.56453 -0.54684 -0.54345 -0.54332 -0.53730 -0.46454 -0.46452 -0.42950 -0.42475 -0.41282 -0.41132 -0.40634 -0.40406 -0.39560 -0.38701 -0.36406 -0.36052 -0.35772 -0.35672 -0.35466 -0.34937 -0.34665 -0.34449 -0.34099 -0.33228 -0.32753 -0.32685 -0.32344 -0.31804 -0.31452 -0.31249 -0.31095 -0.30640 -0.30602 -0.29511 -0.26834 -0.25775 -0.25535 -0.23163 -0.22330 -0.21756 -0.21577 -0.21342 -0.21214 0.02910 0.03077 0.04104 0.04844 0.06159 0.06627 0.06820 0.08935 0.09061 0.09992 0.10087 0.10536 0.10966 0.12170 0.12675 0.13082 0.13416 0.13519 0.13809 0.14074 0.14084 0.14129 0.15447 0.15852 0.16428 0.16499 0.16722 0.17062 0.17920 0.18107 0.18190 0.18202 0.18271 0.18665 0.18705 0.18771 0.18954 0.19073 0.19219 0.19975 0.19979 0.20383 0.20701 0.21323 0.21490 0.22898 0.24867 0.25881 0.26229 0.26670 0.27144 0.27465 0.27677 0.28056 0.28172 0.28518 0.28873 0.28971 0.29863 0.29892 0.30603 0.31039 0.31553 0.32163 0.32180 0.32922 0.33063 0.33873 0.35579 0.35791 0.37676 0.38263 0.40662 0.40794 0.42864 0.43448 0.43751 0.45289 0.46090 0.46522 0.48227 0.50328 0.50654 0.52594 0.53101 0.54513 0.54823 0.56430 0.58591 0.59785 0.65282 0.77658 0.79054 0.81045 0.81456 0.82169 0.83113 0.85040 0.85633 0.85759 0.86057 0.87970 0.89119 0.89731 0.90600 0.91251 0.92363 0.94180 0.95193 0.95389 0.96321 0.98431 0.99372 1.02212 1.03185 1.03289 1.04251 1.04418 1.06838 1.06860 1.07902 1.08010 1.08140 1.08697 1.08797 1.08858 1.09250 1.09393 1.10161 1.12389 1.12900 1.14249 1.14472 1.14932 1.16802 1.18304 1.19565 1.22822 1.24056 1.25037 1.26507 1.26933 1.28869 1.32180 1.41371 1.57382 1.58775 1.71636 1.72933 4.94662 4.98389 4.99687 5.02025 5.06897 5.08512 5.59077 5.61563 22.48710 22.49825 22.50354 22.53311 22.58592 22.59727 22.60759 22.63020 22.63052 22.63400 22.63843 22.65207 41.50147 41.50780 41.55386 41.56429 142.93698 142.96928 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 48 Si Si O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.490470 1.490420 -0.590492 -0.591983 -0.590429 -0.591999 -0.855818 -0.855878 -1.069456 -1.069511 -0.207940 -0.200493 -0.207942 -0.200474 -0.663959 -0.662443 -0.663930 -0.662445 0.254987 0.263169 0.255080 0.263170 0.258375 0.239075 0.255616 0.258437 0.239047 0.255581 0.204393 0.189523 0.193427 0.199589 0.189557 0.204370 0.193408 0.199593 0.224133 0.225667 0.197112 0.224414 0.225365 0.197263 0.224101 0.225694 0.197112 0.224424 0.225360 0.197263 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 Si Si O O O O C C C C C C C C C C C C 1.490470 1.490420 -0.590492 -0.591983 -0.590429 -0.591999 -0.337662 -0.337629 -0.316390 -0.316446 0.185976 0.192523 0.185985 0.192528 -0.017047 -0.015401 -0.017023 -0.015399 0.00000 1.80093851e-04 1.04028368e-02 1.31099583e-04 2.21520908e+02 7.57971966e-03 1.88221738e+02 5.17983315e+00 3.58939958e-03 1.69601078e+02 -3.3210 -0.0011 -0.0005 0.0006 5.1951 6.8052 13.0653 27.2401 28.9448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0234 27.1653 28.4371 32.5722 34.9026 36.1304 47.3792 51.0095 57.5962 64.8273 68.4284 88.8211 91.8698 102.7706 103.2723 108.1765 110.7221 123.7366 124.3788 186.1701 188.6331 207.6635 210.5766 213.0826 243.8788 247.3341 248.0963 249.4819 275.2633 283.7404 284.8007 322.2229 331.1789 379.1123 385.4799 395.1545 429.2174 582.9378 602.1171 659.9840 673.5133 682.0177 695.9712 712.0454 742.1109 799.0985 805.9626 806.0039 806.4670 807.2022 832.1080 854.9702 855.5500 870.2399 901.6290 931.8020 932.1142 936.5190 937.0106 1011.4127 1054.1117 1059.3276 1062.7322 1070.9581 1080.7600 1102.1993 1102.9855 1103.2687 1103.8832 1135.1823 1135.3158 1135.5465 1137.0075 1188.8382 1260.7991 1261.5118 1262.9208 1264.7351 1267.9317 1279.0184 1310.5391 1310.6384 1362.0994 1363.1675 1364.5053 1365.2286 1389.8959 1390.1688 1390.5935 1390.6333 1436.4904 1439.8229 1443.1550 1444.8641 1450.2394 1450.8028 1456.7807 1456.7995 1457.3414 1457.6029 1475.3396 1477.1396 1478.1310 1478.6169 1489.9889 1490.0351 1492.8476 1493.1101 2930.5127 2930.8061 2939.8084 2939.9410 2980.3569 2986.1017 2986.7887 2987.7563 2988.0829 2988.1517 2988.2037 2988.5689 2991.9520 2992.0000 2993.8022 2993.8453 3031.4106 3052.1427 3085.3822 3085.4167 3085.4913 3085.7984 3097.1525 3097.1767 3099.4293 3099.4930 3099.7298 3099.8696 3100.1027 3100.1310 3.8628 3.4480 3.2181 3.0311 3.1700 3.5586 1.9946 2.0221 1.8242 1.9657 3.8682 2.6306 2.3641 1.1762 1.1190 2.0480 2.7389 4.0738 3.6997 2.0822 4.8894 2.3815 2.4983 2.7572 1.3930 1.4931 1.2398 1.2098 3.3295 3.0431 3.0306 3.4862 4.3712 4.1775 3.6504 3.7089 4.3467 4.4689 4.1216 2.1767 3.8558 2.4253 3.9647 2.3739 2.7601 3.5704 1.0905 1.0913 1.0916 1.0938 1.9228 1.4676 1.4538 1.5703 1.6713 2.6679 2.6427 2.8461 2.7150 3.8280 4.2449 4.5011 4.3296 4.7015 1.0821 2.1271 2.1022 2.1535 2.1262 1.4670 1.4661 1.4720 1.4745 1.2308 1.1322 1.1299 1.1281 1.1271 1.1354 1.4029 1.2065 1.2053 1.2543 1.2537 1.2411 1.2407 1.2577 1.2587 1.2591 1.2594 1.0593 1.0513 1.0892 1.0561 1.0500 1.0506 1.0417 1.0417 1.0415 1.0414 1.0506 1.0496 1.0466 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