Gaussian 09 GINC-KIMIK2079 CBGUSER 000262889 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.29879999999991 0 1 AuxInfo=1/0/N:6,7,8,10,11,12,15,14,13,9,5,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:37SiSiOC3C3CCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s1;s1;s1;s4;s2;s2;s2;s5;s9;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21646.inp" -scrdir="/scratch/" chk=000262889.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262889 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 28 28 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 27.9769284 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 4 6 7 8 3 10 11 12 5 5 9 13 16 17 18 19 20 21 22 23 24 14 25 26 27 28 29 30 31 32 33 34 15 35 15 36 37 1.8824 1.8738 1.8672 1.8661 1.6159 1.8597 1.8578 1.8583 1.3471 1.4122 1.405 1.4113 1.1015 1.0987 1.0987 1.0998 1.0983 1.1084 1.1035 1.0983 1.1 1.4002 1.0941 1.0997 1.1003 1.1069 1.0995 1.0996 1.1021 1.1017 1.0991 1.1001 1.3922 1.0864 1.3981 1.0863 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 3 3 3 10 10 11 1 1 5 3 3 4 1 1 1 16 16 17 1 1 1 19 19 20 1 1 1 22 22 23 4 4 14 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 5 5 15 9 9 15 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 6 7 8 7 8 8 10 11 12 11 12 12 5 9 9 4 13 13 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 15 36 36 14 37 37 110.1322 109.0696 108.6931 108.765 108.9406 111.235 108.3028 108.724 108.8545 110.5226 110.1413 110.242 125.5634 118.5765 115.8595 121.626 115.2934 123.0806 109.2149 111.9689 111.936 107.548 107.5166 108.4657 110.9864 111.6475 110.3244 108.1586 107.654 107.9237 109.9436 111.8777 111.0366 108.0795 107.6078 108.1489 122.2341 120.1779 117.588 111.3432 110.0301 111.0235 108.4558 107.4216 108.4618 111.6958 111.4391 109.1359 107.7866 108.3241 108.353 109.3805 111.7367 111.1824 108.2302 108.3147 107.8877 118.7213 119.8163 121.4624 120.123 119.8869 119.9901 119.9809 119.8636 120.1555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 2 2 3 3 5 5 7 7 -1 -2 189.8449 estimate D2E/DX2|estimate D2E/DX2 172.8143 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 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 10 10 11 11 12 12 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 1 1 9 9 1 1 5 5 3 3 4 4 4 4 25 25 5 5 35 35 9 9 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 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 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 13 13 13 13 14 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 9 5 9 5 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 13 4 13 4 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 13 3 13 14 25 14 25 15 35 15 35 15 36 15 36 14 37 14 37 13 37 13 37 -177.141 2.5617 63.5684 -116.7289 -57.8665 121.8362 178.0171 -62.9779 59.0715 -62.5069 56.4981 178.5476 58.8935 177.8985 -60.0521 53.0605 173.8151 -66.1789 -67.076 53.6786 173.6846 172.9374 -66.3081 53.6979 54.9787 175.0753 -63.9899 174.9961 -64.9073 56.0275 -65.1213 54.9753 175.9101 -14.5537 164.1873 108.2453 -73.0136 -134.4195 44.3215 81.8026 -157.9178 -37.8375 -37.1999 83.0797 -156.84 -159.2587 -38.9791 81.1012 -56.6237 64.0025 -176.3728 62.123 -177.2507 -57.626 -175.8774 -55.2511 64.3736 -178.8815 -59.0625 61.5431 62.5175 -177.6635 -57.0579 -59.7072 60.1118 -179.2826 -0.6646 179.4234 179.6255 -0.2865 -179.538 0.4819 0.1932 -179.7868 -179.7398 0.1981 0.1773 -179.8848 0.0047 179.9812 179.9852 -0.0382 0.0377 -179.998 -179.8992 0.0652 -0.1258 179.91 179.8977 -0.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 10153 NPrTT= 48584 LenC2= 9378 LenP2D= 29089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.39D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00183 0.00653 0.00986 0.01138 0.01207 0.01230 0.01318 0.01501 0.01629 0.01996 0.02023 0.02068 0.02098 0.02141 0.02192 0.02242 0.02601 0.03183 0.04936 0.05445 0.05604 0.05835 0.05919 0.05936 0.06059 0.06097 0.06103 0.06115 0.06132 0.06158 0.06220 0.06231 0.06268 0.06311 0.06431 0.10280 0.11439 0.13988 0.14989 0.15394 0.15816 0.15893 0.15957 0.15980 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16001 0.16003 0.16006 0.16012 0.16015 0.16049 0.16085 0.16183 0.16266 0.16735 0.17474 0.20018 0.20784 0.21227 0.21457 0.21707 0.21981 0.22168 0.22259 0.22432 0.24770 0.26562 0.29874 0.32861 0.33229 0.33371 0.33461 0.33466 0.33519 0.33595 0.33663 0.33686 0.33703 0.33723 0.33745 0.33799 0.33817 0.33828 0.33851 0.33864 0.33956 0.34354 0.34954 0.35286 0.35590 0.39263 0.41368 0.42603 0.44849 0.45361 0.48080 0.51407 0.57762 RFO step: Lambda=-9.61043408D-08. 1 2 3 0.00166779 0.00000198 0.00000000 0.00000144 0.00000028 0.00000028 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 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 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 3.63011 3.62464 3.61841 3.61824 3.34226 3.58471 3.60199 3.60218 2.64081 2.69582 2.68082 2.68154 2.09001 2.08977 2.08979 2.08889 2.09043 2.08596 2.08578 2.09053 2.08888 2.67465 2.07249 2.08731 2.08905 2.08745 2.08804 2.08626 2.09050 2.09054 2.08637 2.08799 2.66887 2.07079 2.66858 2.06988 2.07175 1.88311 1.92413 1.92681 1.90449 1.90203 1.92256 1.77720 1.91269 1.91228 1.94781 1.94515 1.95988 2.10556 2.12863 2.04900 2.03139 2.13646 2.11533 1.91972 1.94885 1.94720 1.87809 1.87843 1.88879 1.93730 1.93639 1.91425 1.88783 1.89037 1.89655 1.91545 1.93515 1.93692 1.89699 1.89068 1.88753 2.13104 2.07856 2.07358 1.93523 1.94013 1.92921 1.88744 1.88266 1.88727 1.92483 1.96131 1.92622 1.88204 1.88328 1.88371 1.92706 1.95995 1.92568 1.88350 1.88346 1.88175 2.09127 2.10272 2.08920 2.08208 2.09956 2.10154 2.09764 2.08595 2.09960 3.86658 2.68676 -3.13503 0.00799 1.06993 -2.07023 -1.05824 2.08479 -3.13675 -1.05292 1.06323 -1.04607 1.03776 -3.12927 1.05393 3.13776 -1.02927 1.08065 -3.10295 -1.00759 -0.98451 1.11508 -3.07275 -3.07186 -0.97227 1.12309 1.03544 3.13133 -1.05372 3.10069 -1.08661 1.01153 -1.09365 1.00224 3.10037 -0.00834 -3.14049 2.13323 -0.99892 -2.15375 0.99729 1.09447 -3.08851 -0.99253 -0.94458 1.15562 -3.03159 3.13188 -1.05110 1.04488 -0.94794 1.15250 -3.02715 1.00712 3.10756 -1.07209 -3.07742 -0.97698 1.12655 3.07720 -1.10305 0.99670 1.12382 -3.05643 -0.95668 -1.07627 1.02667 3.12641 0.00063 -3.13996 3.14086 0.00026 3.14031 -0.00144 0.00010 3.14154 -3.14103 0.00009 -0.00050 3.14063 -0.00023 3.14142 3.14152 -0.00002 0.00037 -3.14158 -3.14076 0.00047 -0.00001 -3.14125 3.14153 0.00030 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 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0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00011 -0.00015 0.00000 0.00009 0.00009 0.00010 -0.00002 -0.00004 -0.00009 0.00000 -0.00002 -0.00001 -0.00004 0.00004 -0.00002 0.00001 -0.00008 0.00001 0.00002 -0.00001 -0.00002 0.00008 -0.00005 -0.00003 0.00002 -0.00002 -0.00005 0.00000 0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00004 0.00047 -0.00058 -0.00021 0.00036 -0.00007 0.00040 0.00013 0.00013 -0.00033 -0.00018 -0.00010 -0.00011 0.00007 0.00003 -0.00015 0.00008 0.00007 -0.00010 -0.00008 0.00007 0.00005 0.00000 0.00007 0.00022 -0.00050 0.00013 0.00001 0.00017 -0.00002 -0.00052 0.00048 -0.00023 0.00020 -0.00003 0.00011 -0.00007 -0.00001 0.00007 0.00009 -0.00075 0.00060 -0.00007 0.00018 -0.00003 0.00011 -0.00015 -0.00013 0.00002 0.00014 0.00001 -0.00001 -0.00001 -0.00016 0.00011 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0.00013 -0.00002 -0.00011 0.00000 0.00011 -0.00006 -0.00017 0.00017 0.00005 -0.00003 0.00004 0.00023 -0.00052 0.00017 -0.00003 0.00015 0.00001 -0.00054 0.00050 -0.00015 0.00013 -0.00005 0.00011 -0.00003 0.00002 0.00001 0.00013 -0.00073 0.00063 -0.00013 0.00018 -0.00008 0.00014 -0.00006 -0.00020 0.00002 0.00010 0.00000 -0.00015 0.00011 -0.00008 0.00006 0.00006 0.00000 -0.00009 0.00015 -0.00005 0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00096 0.00186 -0.00098 -0.00135 -0.00100 -0.00136 -0.00084 -0.00121 -0.00076 -0.00085 -0.00080 -0.00013 -0.00021 -0.00016 -0.00013 -0.00022 -0.00017 0.00000 -0.00024 -0.00045 -0.00020 -0.00044 -0.00065 -0.00055 -0.00078 -0.00099 -0.00071 -0.00059 -0.00021 -0.00089 -0.00076 -0.00039 -0.00102 -0.00089 -0.00051 -0.00098 -0.00034 -0.00123 -0.00059 -0.00129 -0.00065 -0.00214 -0.00270 -0.00286 -0.00239 -0.00296 -0.00312 -0.00175 -0.00231 -0.00247 -0.00126 -0.00118 -0.00135 -0.00079 -0.00072 -0.00089 -0.00152 -0.00145 -0.00162 -0.00069 -0.00064 -0.00062 -0.00125 -0.00120 -0.00118 -0.00047 -0.00042 -0.00040 -0.00054 -0.00035 -0.00019 -0.00001 0.00035 0.00043 0.00000 0.00008 0.00023 0.00006 0.00003 -0.00013 -0.00002 0.00006 -0.00010 -0.00001 -0.00005 -0.00001 0.00011 0.00015 0.00005 0.00001 -0.00004 -0.00008 3.63014 3.62466 3.61841 3.61836 3.34217 3.58474 3.60205 3.60225 2.64099 2.69582 2.68080 2.68146 2.09002 2.08976 2.08978 2.08885 2.09047 2.08592 2.08581 2.09045 2.08889 2.67470 2.07249 2.08729 2.08915 2.08740 2.08801 2.08627 2.09050 2.09052 2.08636 2.08800 2.66896 2.07078 2.66854 2.06988 2.07176 1.88309 1.92481 1.92607 1.90419 1.90251 1.92247 1.77769 1.91282 1.91248 1.94745 1.94490 1.95975 2.10546 2.12875 2.04897 2.03128 2.13646 2.11544 1.91966 1.94867 1.94738 1.87814 1.87840 1.88883 1.93752 1.93587 1.91442 1.88781 1.89053 1.89656 1.91491 1.93565 1.93677 1.89712 1.89064 1.88764 2.13101 2.07858 2.07360 1.93536 1.93940 1.92984 1.88731 1.88285 1.88719 1.92497 1.96125 1.92603 1.88206 1.88338 1.88371 1.92691 1.96007 1.92560 1.88357 1.88352 1.88175 2.09118 2.10286 2.08915 2.08211 2.09958 2.10150 2.09767 2.08592 2.09960 3.86754 2.68863 -3.13601 0.00665 1.06893 -2.07160 -1.05908 2.08358 -3.13752 -1.05377 1.06243 -1.04620 1.03754 -3.12944 1.05380 3.13755 -1.02944 1.08064 -3.10318 -1.00804 -0.98471 1.11465 -3.07340 -3.07241 -0.97305 1.12209 1.03473 3.13074 -1.05394 3.09980 -1.08737 1.01114 -1.09467 1.00135 3.09985 -0.00933 -3.14084 2.13200 -0.99951 -2.15504 0.99664 1.09233 -3.09122 -0.99540 -0.94698 1.15266 -3.03470 3.13014 -1.05341 1.04241 -0.94920 1.15132 -3.02850 1.00632 3.10684 -1.07298 -3.07895 -0.97843 1.12493 3.07651 -1.10369 0.99608 1.12257 -3.05763 -0.95786 -1.07674 1.02625 3.12602 0.00010 -3.14031 3.14067 0.00026 3.14066 -0.00101 0.00010 -3.14157 -3.14081 0.00015 -0.00047 3.14049 -0.00025 3.14148 3.14142 -0.00004 0.00031 -3.14159 -3.14065 0.00063 0.00004 -3.14124 3.14149 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.006943 0.001668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.314027e-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 1 1 1 1 2 2 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 4 6 7 8 3 10 11 12 5 5 9 13 16 17 18 19 20 21 22 23 24 14 25 26 27 28 29 30 31 32 33 34 15 35 15 36 37 1.921 1.9181 1.9148 1.9147 1.7686 1.8969 1.9061 1.9062 1.3975 1.4266 1.4186 1.419 1.106 1.1059 1.1059 1.1054 1.1062 1.1038 1.1037 1.1063 1.1054 1.4154 1.0967 1.1046 1.1055 1.1046 1.1049 1.104 1.1062 1.1063 1.1041 1.1049 1.4123 1.0958 1.4122 1.0953 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 6 6 7 3 3 3 10 10 11 1 1 5 3 3 4 1 1 1 16 16 17 1 1 1 19 19 20 1 1 1 22 22 23 4 4 14 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 5 5 15 9 9 15 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 6 7 8 7 8 8 10 11 12 11 12 12 5 9 9 4 13 13 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 15 36 36 14 37 37 107.8944 110.2445 110.3984 109.1195 108.9785 110.1544 101.8262 109.5892 109.5654 111.6016 111.4491 112.2928 120.6398 121.9613 117.3988 116.3902 122.4101 121.1997 109.9921 111.6608 111.5665 107.6066 107.626 108.2199 110.999 110.947 109.6786 108.1648 108.3103 108.6645 109.7473 110.8759 110.9774 108.6896 108.3282 108.1475 122.0998 119.0928 118.8074 110.8803 111.1613 110.5355 108.1421 107.8687 108.1327 110.2844 112.3751 110.3645 107.8331 107.9039 107.9286 110.4122 112.297 110.3335 107.9169 107.9143 107.8162 119.821 120.4768 119.7021 119.2946 120.2959 120.4094 120.1861 119.5159 120.298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 2 3 5 7 -1 221.5389 -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 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 10 10 11 11 12 12 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 1 1 9 9 1 1 5 5 3 3 4 4 4 4 25 25 5 5 35 35 9 9 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 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 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 13 13 13 13 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 9 5 9 5 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 13 4 13 4 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 13 3 13 14 25 14 25 15 35 15 35 15 36 15 36 14 37 14 37 13 37 13 -179.6239 0.4581 61.3023 -118.6157 -60.6325 119.4495 -179.7226 -60.3279 60.9187 -59.9356 59.4591 -179.2942 60.3858 179.7805 -58.9728 61.9164 -177.7857 -57.7308 -56.4083 63.8896 -176.0556 -176.0045 -55.7067 64.3482 59.3263 179.4119 -60.374 177.6565 -62.2579 57.9562 -62.6616 57.4239 177.6381 -0.4781 -179.9369 122.225 -57.2338 -123.401 57.1402 62.7083 -176.9588 -56.8681 -54.1207 66.2122 -173.6971 179.4436 -60.2235 59.8672 -54.3131 66.0333 -173.443 57.7036 178.05 -61.4263 -176.3233 -55.9769 64.5468 176.3106 -63.2001 57.1066 64.3901 -175.1205 -54.8138 -61.6656 58.8237 179.1304 0.0364 -179.9066 179.958 0.0151 179.9263 -0.0824 0.0057 -180.003 -179.968 0.0053 -0.0285 179.9447 -0.0129 179.99 179.9958 -0.0014 0.021 -179.9994 -179.9525 0.0272 -0.0006 -179.9801 179.9965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.29879999999991 AuxInfo=1/0/N:6,7,8,10,11,12,15,14,13,9,5,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:37SiSiOC3C3CCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s1;s1;s1;s4;s2;s2;s2;s5;s9;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.398032 0.000000 3.236298 1.615882 0.000000 1.882437 3.976917 2.409108 0.000000 2.937682 2.946562 1.347059 1.412171 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74951 1.22060 0.89580 1.08514 0.80574 0.22306 1.97550 1.97475 1.97663 0.00978 0.01028 0.00948 0.44939 0.43966 0.45438 0.13157 0.11249 0.13648 0.74951 1.22061 0.89588 1.08533 0.80940 0.19023 1.97013 1.97678 1.97859 0.01409 0.00959 0.00851 0.34652 0.45335 0.47902 0.07328 0.11970 0.12577 1.13177 0.86015 0.88348 0.88724 1.11419 1.23619 1.25443 0.33242 0.48641 0.53433 1.17430 0.81394 0.72566 0.64944 0.89300 0.96897 0.77926 -0.01714 0.07779 0.24663 1.17444 0.81384 0.77111 0.31105 0.84135 0.88597 0.80653 -0.06607 -0.11648 0.16441 1.17413 0.81440 0.70513 0.82291 0.95689 0.90708 0.91013 0.28476 0.25491 0.22783 1.17413 0.81435 0.70181 0.84705 0.91504 0.91719 0.93987 0.22595 0.23932 0.26649 1.17413 0.81438 0.70340 0.83739 0.91828 0.91390 0.94189 0.24388 0.23145 0.26692 1.17439 0.81400 0.75394 0.54398 0.94263 0.92329 0.74940 0.19796 -0.05709 0.25387 1.17410 0.81436 0.70160 0.84377 0.91204 0.95933 0.91329 0.22632 0.27391 0.23531 1.17411 0.81440 0.70495 0.81952 0.91891 0.91301 0.95304 0.23647 0.23670 0.27069 1.17411 0.81442 0.70461 0.81886 0.92505 0.91994 0.94020 0.24364 0.24210 0.25994 1.17433 0.81399 0.75143 0.52796 0.93910 0.90823 0.79487 0.16839 0.08097 0.26600 1.17435 0.81413 0.75005 0.51545 0.92716 0.92550 0.78088 0.07036 0.07021 0.25269 1.17440 0.81409 0.75650 0.52048 0.92435 0.94256 0.75192 -0.05029 0.13234 0.24279 0.50482 0.25300 0.50592 0.25386 0.50573 0.25282 0.50471 0.25099 0.50593 0.26009 0.50838 0.24975 0.50584 0.24170 0.50595 0.26279 0.50477 0.25283 0.52136 0.23577 0.50482 0.25059 0.50426 0.25705 0.50566 0.24929 0.50395 0.24777 0.50438 0.25113 0.50313 0.26489 0.50368 0.26294 0.50497 0.25504 0.50360 0.24855 0.51791 0.24363 0.52084 0.25177 0.51990 0.25286 -1.2228 0.5564 0.0003 1.3435 -99.4769 -103.6640 -111.3361 0.1109 -0.0442 -0.4594 5.3488 1.1617 -6.5104 0.1109 -0.0442 -0.4594 17.2758 -70.7312 -3.3930 12.4138 -17.1340 -0.1559 11.3361 -10.5667 -1.5334 -1.6000 -3343.1103 -2015.1514 -651.3917 -31.0096 12.2200 57.7738 24.7694 -0.5074 49.7148 -889.5986 -699.3555 -499.0093 20.4010 8.6681 18.2106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.29879999999991 AuxInfo=1/0/N:6,7,8,10,11,12,15,14,13,9,5,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:37SiSiOC3C3CCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s1;s1;s1;s4;s2;s2;s2;s5;s9;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729780 0.000000 3.053158 1.768646 0.000000 1.920970 4.130369 2.400040 0.000000 2.918639 2.897509 1.397457 1.426568 0.000000 1.918078 6.618888 4.897561 3.103775 4.449645 0.000000 1.914781 4.703385 3.369193 3.146753 3.684583 3.122710 0.000000 1.914690 4.675825 3.358641 3.149620 3.682165 3.119899 3.139876 0.000000 2.930483 5.322519 3.687769 1.418630 2.431092 3.320027 4.226804 4.236027 0.000000 5.004626 1.896946 2.846347 5.122864 4.236415 6.899573 4.594907 4.554361 6.489372 0.000000 5.814692 1.906089 3.003637 4.970826 3.698613 7.599864 6.262143 5.384359 5.950986 3.145450 0.000000 5.828769 1.906190 3.003281 4.989232 3.711222 7.624721 5.415356 6.243482 5.974079 3.142687 3.165959 0.000000 4.252153 3.345952 2.468230 2.479106 1.419010 5.575382 4.998863 4.999636 2.814844 5.052806 3.698019 3.710726 0.000000 4.261768 5.594678 4.224685 2.479862 2.828033 4.717348 5.414551 5.423911 1.415364 7.062883 5.966574 5.990007 2.448343 0.000000 4.781271 4.758179 3.744762 2.860338 2.449781 5.679693 5.728221 5.733971 2.439951 6.440160 4.963735 4.982739 1.412307 1.412151 0.000000 2.520473 7.210781 5.570156 4.068591 5.331596 1.105988 3.318943 3.319426 4.416445 7.219036 8.256538 8.277119 6.545921 5.819287 6.745609 0.000000 2.543188 7.034275 5.297620 3.323238 4.694662 1.105859 3.341016 4.092999 3.250505 7.446457 8.121593 7.794535 5.684985 4.557910 5.624623 1.784948 0.000000 2.541920 7.021483 5.292279 3.326864 4.694251 1.105870 4.094448 3.332071 3.262941 7.428159 7.752408 8.138621 5.687216 4.569870 5.631820 1.785179 1.791818 0.000000 2.530857 5.276356 3.934171 3.378809 3.993900 3.304301 1.105391 4.101361 4.195209 5.371347 6.899379 5.656266 5.144953 5.304952 5.702810 3.582545 3.144333 4.332976 0.000000 2.530727 5.449491 4.250016 4.109396 4.697479 3.367261 1.106208 3.320586 5.158627 4.987173 6.994066 6.249695 6.051005 6.418124 6.791110 3.187867 3.687956 4.377099 1.791089 0.000000 2.511642 3.802722 2.750882 3.322336 3.407664 4.076599 1.103842 3.372494 4.570940 3.608599 5.492234 4.457270 4.677967 5.589470 5.626572 4.339618 4.334773 4.955094 1.790817 1.795471 0.000000 2.512443 3.773376 2.747262 3.340273 3.421656 4.075624 3.358882 1.103747 4.597344 3.547199 4.445994 5.463652 4.698533 5.619564 5.654228 4.334837 4.955932 4.334208 4.379883 3.629502 3.219839 0.000000 2.529709 5.446697 4.257175 4.111366 4.702786 3.348661 3.333406 1.106259 5.159620 4.977354 6.241620 6.996665 6.057476 6.420897 6.796239 3.170858 4.364209 3.656244 4.335797 3.135659 3.669559 1.795717 0.000000 2.530478 5.213425 3.897802 3.368976 3.968907 3.313340 4.101911 1.105390 4.198993 5.297883 5.577809 6.852695 5.122731 5.304949 5.691341 3.603116 4.338384 3.146927 4.968923 4.333043 4.384837 1.790941 1.790933 0.000000 3.043719 6.275280 4.570132 2.174457 3.428362 2.751363 4.415293 4.427328 1.096714 7.280241 6.945428 6.970299 3.911488 2.168407 3.427745 3.847251 2.537161 2.557465 4.304840 5.210264 4.991659 5.017938 5.208756 4.320396 0.000000 4.800563 2.512377 3.076102 5.139218 4.423348 6.631655 4.657036 3.947225 6.520182 1.104557 3.319062 4.098870 5.363050 7.203062 6.700040 6.872361 7.319339 7.072787 5.583353 4.920089 3.829381 2.884305 4.285496 4.620414 7.232617 0.000000 6.108744 2.516848 3.832936 6.172807 5.191576 8.000962 5.612361 5.598987 7.513841 1.105479 3.422891 3.369312 5.848256 7.995935 7.257642 8.297636 8.539437 8.530154 6.346653 5.950009 4.588359 4.563379 5.965477 6.309079 8.340965 1.789566 0.000000 4.717697 2.507729 3.019173 5.075549 4.372980 6.554388 3.916238 4.520639 6.462076 1.104630 4.095402 3.356241 5.330681 7.157217 6.666110 6.790344 7.023978 7.223801 4.639814 4.219829 2.878310 3.664759 4.811786 5.425898 7.169173 1.785782 1.789519 0.000000 5.591148 2.512842 3.184724 4.935234 3.864260 7.304937 6.265775 4.842007 5.929998 3.340172 1.104942 4.111793 4.069804 6.080303 5.251476 7.905277 7.950671 7.359327 7.021026 6.907378 5.603704 3.904770 5.670092 4.898438 6.839406 3.137214 3.723957 4.324132 0.000000 6.077692 2.540491 3.310466 4.908468 3.594358 7.755074 6.678288 5.853289 5.664524 4.111054 1.104001 3.381875 3.188122 5.432381 4.297932 8.524425 8.192308 7.823308 7.200517 7.516597 5.988043 5.039798 6.811567 5.928319 6.704546 4.337676 4.433587 4.965633 1.785180 0.000000 6.806249 2.514857 3.950102 6.040913 4.745479 8.629060 7.097416 6.291446 7.037586 3.372410 1.106245 3.420396 4.684604 7.013030 5.940099 9.240266 9.158255 8.813498 7.743739 7.772047 6.240504 5.286997 7.066770 6.521671 8.039882 3.621218 3.282159 4.395730 1.787797 1.787318 0.000000 6.829960 2.515617 3.952221 6.054988 4.748615 8.662125 6.351599 7.083121 7.050366 3.394711 3.397106 1.106264 4.674215 7.017115 5.933240 9.274360 8.866396 9.175137 6.630649 7.106736 5.335650 6.214622 7.786750 7.691420 8.057706 4.396491 3.251279 3.718567 4.408298 3.690211 3.283974 0.000000 6.055670 2.539580 3.285833 4.892210 3.577373 7.741038 5.835168 6.642344 5.653467 4.107011 3.402900 1.104058 3.179478 5.427250 4.295512 8.506197 7.818980 8.177611 5.949519 6.777348 4.998537 5.954442 7.497570 7.141015 6.693177 4.969210 4.399893 4.351370 4.394391 3.250367 3.756821 1.787245 0.000000 5.640119 2.513592 3.206821 5.001344 3.919573 7.375286 4.895767 6.266291 6.009006 3.314449 4.113046 1.104919 4.129188 6.162592 5.324996 7.964057 7.454611 8.016889 5.011339 5.693823 3.922912 5.579835 6.923510 7.003315 6.920976 4.330591 3.613287 3.152559 4.956459 4.390386 4.416579 1.787913 1.785015 0.000000 5.107344 2.972178 2.733950 3.471366 2.189004 6.572709 5.663525 5.662236 3.910656 4.837306 3.085162 3.088205 1.095817 3.438557 2.174649 7.499984 6.714679 6.715175 5.850826 6.695574 5.155969 5.173305 6.703769 5.823289 5.007281 5.266619 5.464907 5.248545 3.692107 2.434486 3.939132 3.912322 2.427764 3.732784 0.000000 5.113401 6.669993 5.319820 3.466960 3.923342 5.237262 6.297709 6.309366 2.183380 8.158056 6.958737 6.984093 3.442946 1.095332 2.181697 6.338710 4.950786 4.966167 6.091930 7.268531 6.565549 6.598214 7.270536 6.098202 2.496439 8.287988 9.086775 8.243081 7.058927 6.346686 7.990955 7.995312 6.344344 7.145703 4.345198 0.000000 5.877549 5.390079 4.635801 3.956643 3.440979 6.730267 6.776195 6.782490 3.438068 7.181510 5.374056 5.391629 2.173056 2.181330 1.096325 7.808026 6.625932 6.633726 6.703927 7.851471 6.623359 6.652490 7.857310 6.692444 4.337264 7.499186 7.905753 7.473950 5.752107 4.538160 6.250905 6.236501 4.541557 5.822945 2.495396 2.519675 0.000000 0.5871239 0.3579787 0.2610455 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= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 48584 LenC2= 9335 LenP2D= 28824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.09D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1123.08001325953 -1123.28888686290 -0.208873603374 -1123.65628156734 -0.367394704442 -1123.65443986910 0.001841698239 -1123.66461577777 -0.010175908664 -1123.66542656031 -0.000810782542 -1123.66546141148 -0.000034851174 -1123.66546400854 -0.000002597058 -1123.66547551116 -0.000011502623 -1123.66547567251 -0.000000161346 -1123.66547573371 -0.000000061197 -1123.66547579835 -0.000000064641 -1123.66547580568 -0.000000007335 -1123.66547580594 -0.000000000256 -1123.66547580598 -0.000000000042 -1123.66547580599 -0.000000000008 -1123.66547581 16 1.119804215294e+03 -5.201614893444e+03 1.680005695633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81100204e-01 2.18907028e-01 1.04231065e-04 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 14 14 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003315054 -0.004066169 0.000315187 -0.037115524 0.014038438 0.000810373 0.043894977 0.002755756 -0.002884258 0.002378097 -0.002015937 -0.000116726 -0.008892064 -0.008976477 0.000807305 0.008786620 0.001163146 -0.000388301 -0.009851502 0.005256916 0.010321983 -0.009102773 0.004159177 -0.010213649 0.010949366 -0.003829063 0.000353158 0.001517513 0.012215153 0.004119078 -0.005956774 -0.001349236 -0.010145099 -0.007358814 -0.004091391 0.008836204 0.004739525 0.000037160 -0.000064343 0.008953781 -0.005326124 0.000511039 -0.001488664 -0.012382027 0.000795239 0.001204594 0.002748379 -0.000261758 0.002865284 -0.001326554 0.003166067 0.002426486 -0.001964535 -0.003002854 0.001396999 -0.001127690 0.003037421 0.001054858 0.005066825 0.000658866 0.008547893 -0.000015111 0.002262643 -0.000599340 0.000472273 -0.001271646 0.000533427 0.004983101 -0.000987032 0.001342676 -0.001140984 -0.002936032 0.001114641 0.001908359 -0.000237150 0.000609815 0.003121926 -0.001946762 -0.002271232 0.003408997 0.001011844 -0.007640000 0.000944736 -0.001599314 0.001232541 0.001652276 -0.002761635 -0.001396746 -0.003034789 -0.001332454 -0.002938052 0.000432178 -0.002830600 -0.003514435 -0.000541701 0.002209390 -0.001199643 -0.003685626 -0.000170144 0.000098673 0.000318704 0.003380916 -0.005494827 -0.000732941 -0.000030373 0.005039535 -0.004033596 0.000294872 -0.000551859 -0.005043548 0.000288546 0.043894977 0.007101628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1123.69406049757 -1123.69407289659 -0.000012399024 -1123.69407255880 0.000000337789 -1123.69407296531 -0.000000406504 -1123.69407297054 -0.000000005236 -1123.69407297147 -0.000000000928 -1123.69407297158 -0.000000000112 -1123.69407297158 0.000000000003 -1123.69407297 8 1.118749165471e+03 -5.149084040085e+03 1.654418870799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -65.478059 -65.424175 -18.760839 -9.958548 -9.901324 -9.897760 -9.896501 -9.891832 -9.881848 -9.881300 -9.881239 -9.878684 -9.859794 -9.855303 -9.855281 -5.096423 -5.044711 -3.509685 -3.505481 -3.505433 -3.455493 -3.455013 -3.454700 -0.924947 -0.758514 -0.668113 -0.662489 -0.647218 -0.626152 -0.622633 -0.620658 -0.597387 -0.593960 -0.544743 -0.530099 -0.480109 -0.436905 -0.407129 -0.402110 -0.393789 -0.382166 -0.374565 -0.365520 -0.362905 -0.361483 -0.357905 -0.352409 -0.349640 -0.346565 -0.343775 -0.342965 -0.333276 -0.327456 -0.326654 -0.321776 -0.306333 -0.293223 -0.286820 -0.265937 -0.260058 -0.252933 -0.247999 -0.239968 -0.215119 -0.185709 -0.033706 -0.020820 0.029485 0.047976 0.057601 0.068817 0.073397 0.086389 0.086955 0.092501 0.106347 0.119486 0.121080 0.127346 0.130808 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5.075667 5.121215 5.612471 5.643875 22.337159 22.560534 22.583276 22.588397 22.590706 22.610090 22.617483 22.622397 22.634814 22.680922 22.725518 22.802060 41.583090 142.955563 142.999591 92.155843 92.155444 29.117062 15.957033 15.955896 15.954145 15.955301 15.955786 15.954316 15.955609 15.955611 15.955515 15.956272 15.956100 15.956114 13.060516 13.057297 12.094311 12.097842 12.099511 12.093274 12.093483 12.095137 2.586020 1.549829 1.552615 1.552225 1.545257 1.328376 1.319116 1.327268 1.309942 1.314072 1.550543 1.632814 1.454457 1.357368 1.420840 1.389851 1.286909 1.122121 0.996487 1.119450 1.079670 0.996528 1.028824 1.104192 0.931634 1.006764 0.950654 1.102373 1.077999 1.027496 1.213367 0.998732 1.453240 1.277037 1.503879 1.427886 1.735040 1.273443 1.321058 1.805182 1.162775 1.593829 1.364941 1.513955 1.716656 1.320111 1.223247 1.231310 1.259378 1.199469 1.249250 1.347166 1.434608 1.387023 1.238276 0.898164 0.875507 1.129128 1.517464 1.078499 1.110360 0.937380 0.882389 1.259757 1.228850 1.113539 1.155665 1.164916 1.231340 1.318895 1.599901 1.054139 1.181751 1.281292 1.358241 1.276616 1.381793 1.192615 1.434766 1.450999 1.424456 1.486294 1.399849 1.419818 1.724548 1.587388 1.467394 1.868188 1.621291 1.369843 1.550156 1.320816 1.269960 1.758429 1.123861 1.483575 1.658373 1.510406 1.843095 1.164771 1.920992 1.637501 1.209413 1.887886 1.809864 2.120893 2.108556 1.521831 2.227942 2.063834 1.849165 2.412459 2.028376 2.169453 2.235595 2.327083 2.304855 2.396301 2.019260 1.827293 3.349292 2.086083 2.099793 2.521398 2.311010 2.566555 2.807667 2.745769 2.777784 2.867368 2.814022 2.925943 3.016109 2.968176 2.991675 3.016127 3.062306 2.976611 2.973285 2.687877 2.733289 2.621155 2.680207 2.575125 2.675989 2.583426 2.580087 2.603003 2.712127 2.680247 2.598734 2.590149 2.652793 2.633019 2.650296 2.893577 2.668266 2.696092 2.681070 3.065418 2.780366 2.861637 2.909239 5.372837 9.666934 9.709821 9.674623 9.804390 9.731974 9.880591 21.987319 22.098942 57.407013 57.404549 57.402846 57.392449 57.401488 57.393123 57.396522 57.391322 57.394297 57.395230 57.399783 57.382845 105.842407 369.881261 369.872981 1.118749165471D+03 PT5560.900S Wed Mar 7 03:37:58 2018 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 Si Si 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 1.339764 1.493706 -0.720609 -0.311857 0.413847 -1.058172 -1.041194 -1.045611 -0.296357 -1.054037 -1.041799 -1.042883 -0.425271 -0.280779 -0.209150 0.242175 0.240223 0.241443 0.244302 0.233980 0.241870 0.252468 0.231264 0.242407 0.242873 0.244593 0.238689 0.245052 0.248272 0.244498 0.231982 0.233380 0.239992 0.247853 0.238457 0.227390 0.227240 0.00000 -9.89776 -9.89650 -9.89183 -9.88185 -9.88130 -9.88124 -9.87868 -9.85979 -9.85530 -9.85528 -5.09642 -5.04471 -3.50969 -3.50548 -3.50543 -3.45549 -3.45501 -3.45470 -0.92495 -0.75851 -0.66811 -0.66249 -0.64722 -0.62615 -0.62263 -0.62066 -0.59739 -0.59396 -0.54474 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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 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 -65.47806 -65.42417 -18.76084 -9.95855 -9.90132 -9.89776 -9.89650 -9.89183 -9.88185 -9.88130 -9.88124 -9.87868 -9.85979 -9.85530 -9.85528 -5.09642 -5.04471 -3.50969 -3.50548 -3.50543 -3.45549 -3.45501 -3.45470 -0.92495 -0.75851 -0.66811 -0.66249 -0.64722 -0.62615 -0.62263 -0.62066 -0.59739 -0.59396 -0.54474 -0.53010 -0.48011 -0.43690 -0.40713 -0.40211 -0.39379 -0.38217 -0.37457 -0.36552 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74952 1.22059 0.89605 1.08521 0.80678 0.26568 1.97416 1.97396 1.97554 0.01054 0.01072 0.01005 0.43618 0.43152 0.44494 0.11392 0.11533 0.14564 0.74955 1.22055 0.89666 1.08450 0.82062 0.26582 1.96711 1.97709 1.97714 0.01485 0.00897 0.00923 0.32812 0.47103 0.46485 0.09030 0.14355 0.14567 1.13218 0.85966 0.91420 0.94788 1.07708 1.14251 1.25161 0.36786 0.41630 0.52318 1.17437 0.81394 0.72472 0.68222 0.88591 0.95413 0.76445 -0.05039 0.10725 0.24647 1.17449 0.81383 0.77081 0.36307 0.87369 0.84032 0.79667 -0.12491 -0.03583 0.18354 1.17418 0.81444 0.70340 0.83004 0.94275 0.90166 0.90252 0.29968 0.25006 0.22779 1.17418 0.81442 0.70359 0.83527 0.91588 0.90609 0.92472 0.24667 0.23231 0.27166 1.17418 0.81442 0.70359 0.83546 0.91673 0.90687 0.92311 0.24797 0.23459 0.26794 1.17443 0.81402 0.75444 0.55446 0.94140 0.91296 0.74393 0.21144 -0.06564 0.25535 1.17415 0.81444 0.70441 0.83063 0.91038 0.93549 0.91636 0.22478 0.27382 0.24062 1.17415 0.81444 0.70245 0.83852 0.91109 0.91860 0.92940 0.23010 0.24170 0.26548 1.17415 0.81444 0.70236 0.83917 0.91071 0.91907 0.92926 0.22892 0.24341 0.26467 1.17433 0.81405 0.74807 0.52258 0.92839 0.90136 0.80338 0.15249 0.05254 0.28395 1.17438 0.81416 0.75029 0.52466 0.91657 0.92214 0.77537 0.04599 0.08520 0.25627 1.17443 0.81411 0.75494 0.53919 0.91681 0.93207 0.75099 -0.02753 0.13045 0.24710 0.50350 0.25959 0.50384 0.26149 0.50379 0.26114 0.50355 0.26402 0.50362 0.27198 0.50298 0.24230 0.50310 0.24137 0.50362 0.27209 0.50355 0.26414 0.51895 0.24000 0.50185 0.24967 0.50190 0.26652 0.50160 0.24791 0.50129 0.24611 0.50333 0.25036 0.50128 0.26243 0.50130 0.26282 0.50330 0.24944 0.50136 0.24684 0.51767 0.25911 0.51625 0.25931 0.51645 0.26132 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 Si Si 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 1.333668 1.364408 -0.632469 -0.303075 0.344309 -1.046504 -1.024795 -1.024861 -0.296782 -1.025066 -1.025924 -1.026161 -0.381138 -0.265024 -0.232543 0.236909 0.234674 0.235071 0.232432 0.224396 0.254724 0.255529 0.224287 0.232315 0.241052 0.248482 0.231578 0.250487 0.252602 0.246311 0.236285 0.235881 0.247262 0.251796 0.223220 0.224436 0.222224 0.00000 -9.63215454e-01 -5.89985614e-02 5.03601545e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4482 -0.1500 0.0128 2.4529 -96.4520 -104.3378 -111.4307 -0.5279 -0.2063 0.1127 7.6215 -0.2643 -7.3572 -0.5279 -0.2063 0.1127 -3.3568 -84.5285 0.1576 13.1104 -23.3607 0.3627 7.8469 -14.8240 -0.4655 0.2451 -3549.5496 -2028.6365 -670.9455 -111.3117 18.3451 -31.9141 -6.7461 20.5874 -12.4526 -940.8093 -734.0486 -507.2558 -1.7754 5.7705 -20.2282 0 -1123.694073 5.656E-9 1.919E-5 5.6663963,-0.1965079,-5.4698884,-0.3924457,-0.1533623,0.0838163 C01 [X(C12H22O1Si2)] -0.9632155 -0.0589986 0.005036 @ -0.000018390 0.000016916 0.000005518 -0.000019370 -0.000011391 0.000018939 -0.000023755 0.000050786 0.000008196 0.000029031 0.000021444 -0.000003055 0.000083728 -0.000091848 -0.000015026 -0.000002953 -0.000000367 0.000011730 -0.000008605 -0.000009194 0.000006710 0.000008052 0.000011247 -0.000007554 -0.000005404 0.000021134 -0.000008940 0.000055685 -0.000004728 0.000002576 0.000010695 -0.000000852 -0.000004404 0.000018137 -0.000003122 0.000001598 -0.000052476 0.000053883 -0.000006750 -0.000022843 -0.000019109 -0.000004811 0.000047777 -0.000028048 0.000011528 0.000000121 0.000002154 -0.000003842 -0.000007635 0.000001549 0.000001653 0.000007071 0.000004973 0.000001456 -0.000007200 0.000003535 -0.000002841 0.000014847 0.000003487 -0.000003905 0.000003870 0.000012917 -0.000005837 -0.000008913 -0.000015581 0.000008490 -0.000014987 -0.000005640 -0.000005293 -0.000003290 0.000001546 0.000000860 0.000001827 -0.000004364 0.000000956 -0.000016575 0.000003506 -0.000001332 -0.000022967 -0.000008320 -0.000008521 -0.000024271 0.000007264 -0.000004669 -0.000012978 0.000000897 0.000003393 0.000004384 0.000000894 -0.000010683 -0.000006016 -0.000006345 0.000019077 -0.000003910 0.000014666 -0.000011254 -0.000014044 -0.000003856 0.000001374 -0.000001208 -0.000007954 -0.000002099 0.000003339 -0.000005385 0.000006999 0.000004618 -0.000002359 0.000002101 0.000004610 -0.000004337 -0.000002337 216.29879999999991 AuxInfo=1/0/N:6,7,8,10,11,12,15,14,13,9,5,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:37SiSiOC3C3CCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s1;s1;s1;s4;s2;s2;s2;s5;s9;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000262889 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H22OSi2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.29879999999991 0 1 AuxInfo=1/0/N:6,7,8,10,11,12,15,14,13,9,5,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:37SiSiOC3C3CCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s1;s1;s1;s4;s2;s2;s2;s5;s9;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15903.inp" -scrdir="/scratch/" chk=000262889-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262889 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 28 28 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 27.9769284 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000310 0.000057 0.096893 0.028370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.359156e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.2219079556 210 472 210 65 65 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 37 37 37 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 0 216.29879999999991 AuxInfo=1/0/N:6,7,8,10,11,12,15,14,13,9,5,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:37SiSiOC3C3CCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s1;s1;s1;s4;s2;s2;s2;s5;s9;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729779 0.000000 3.053158 1.768645 0.000000 1.920971 4.130369 2.400041 0.000000 2.918639 2.897509 1.397458 1.426568 0.000000 1.918078 6.618887 4.897561 3.103775 4.449645 0.000000 1.914781 4.703384 3.369192 3.146754 3.684583 3.122710 0.000000 1.914690 4.675825 3.358641 3.149621 3.682166 3.119899 3.139876 0.000000 2.930483 5.322518 3.687769 1.418629 2.431091 3.320026 4.226804 4.236027 0.000000 5.004626 1.896945 2.846347 5.122865 4.236416 6.899573 4.594907 4.554362 6.489372 0.000000 5.814693 1.906090 3.003637 4.970827 3.698614 7.599864 6.262143 5.384360 5.950986 3.145451 0.000000 5.828769 1.906191 3.003281 4.989233 3.711222 7.624721 5.415357 6.243483 5.974079 3.142688 3.165960 0.000000 4.252154 3.345953 2.468231 2.479106 1.419010 5.575382 4.998863 4.999636 2.814844 5.052807 3.698020 3.710726 0.000000 4.261768 5.594678 4.224686 2.479862 2.828033 4.717347 5.414551 5.423911 1.415364 7.062883 5.966575 5.990007 2.448342 0.000000 4.781271 4.758179 3.744762 2.860338 2.449780 5.679693 5.728221 5.733971 2.439951 6.440160 4.963735 4.982739 1.412306 1.412151 0.000000 2.520473 7.210780 5.570156 4.068591 5.331596 1.105988 3.318944 3.319426 4.416445 7.219036 8.256538 8.277120 6.545921 5.819286 6.745609 0.000000 2.543188 7.034275 5.297620 3.323238 4.694661 1.105860 3.341016 4.093000 3.250505 7.446458 8.121594 7.794535 5.684984 4.557909 5.624622 1.784949 0.000000 2.541920 7.021482 5.292280 3.326864 4.694252 1.105870 4.094449 3.332071 3.262941 7.428160 7.752409 8.138622 5.687216 4.569870 5.631820 1.785179 1.791819 0.000000 2.530857 5.276356 3.934171 3.378809 3.993901 3.304300 1.105391 4.101361 4.195209 5.371347 6.899380 5.656266 5.144953 5.304951 5.702810 3.582544 3.144333 4.332976 0.000000 2.530726 5.449491 4.250016 4.109397 4.697480 3.367261 1.106209 3.320586 5.158627 4.987173 6.994067 6.249695 6.051005 6.418124 6.791110 3.187867 3.687957 4.377100 1.791089 0.000000 2.511642 3.802722 2.750882 3.322337 3.407665 4.076599 1.103841 3.372495 4.570939 3.608600 5.492235 4.457270 4.677967 5.589470 5.626572 4.339618 4.334773 4.955094 1.790817 1.795471 0.000000 2.512443 3.773375 2.747262 3.340273 3.421656 4.075625 3.358882 1.103748 4.597344 3.547199 4.445994 5.463652 4.698533 5.619564 5.654228 4.334838 4.955932 4.334209 4.379883 3.629501 3.219839 0.000000 2.529709 5.446696 4.257175 4.111367 4.702786 3.348662 3.333406 1.106259 5.159620 4.977354 6.241620 6.996666 6.057477 6.420897 6.796239 3.170859 4.364210 3.656245 4.335797 3.135659 3.669559 1.795717 0.000000 2.530478 5.213424 3.897803 3.368976 3.968907 3.313340 4.101911 1.105390 4.198992 5.297884 5.577809 6.852695 5.122731 5.304949 5.691340 3.603117 4.338384 3.146927 4.968923 4.333044 4.384838 1.790942 1.790933 0.000000 3.043719 6.275279 4.570133 2.174456 3.428362 2.751363 4.415293 4.427328 1.096714 7.280241 6.945429 6.970300 3.911488 2.168407 3.427745 3.847251 2.537161 2.557465 4.304840 5.210265 4.991659 5.017938 5.208757 4.320396 0.000000 4.800562 2.512376 3.076101 5.139218 4.423348 6.631654 4.657036 3.947225 6.520181 1.104558 3.319062 4.098870 5.363051 7.203061 6.700039 6.872361 7.319338 7.072787 5.583353 4.920089 3.829381 2.884304 4.285495 4.620414 7.232616 0.000000 6.108744 2.516848 3.832935 6.172807 5.191576 8.000962 5.612360 5.598987 7.513840 1.105478 3.422892 3.369313 5.848256 7.995935 7.257642 8.297636 8.539436 8.530154 6.346653 5.950009 4.588359 4.563378 5.965477 6.309080 8.340965 1.789566 0.000000 4.717696 2.507729 3.019172 5.075549 4.372980 6.554387 3.916238 4.520639 6.462075 1.104630 4.095402 3.356242 5.330681 7.157217 6.666110 6.790343 7.023978 7.223801 4.639814 4.219828 2.878310 3.664757 4.811785 5.425898 7.169172 1.785781 1.789519 0.000000 5.591147 2.512842 3.184724 4.935234 3.864259 7.304936 6.265775 4.842007 5.929997 3.340171 1.104942 4.111794 4.069804 6.080303 5.251475 7.905277 7.950671 7.359327 7.021026 6.907377 5.603704 3.904769 5.670092 4.898438 6.839406 3.137213 3.723956 4.324131 0.000000 6.077692 2.540491 3.310466 4.908468 3.594358 7.755073 6.678288 5.853289 5.664523 4.111054 1.104001 3.381875 3.188123 5.432381 4.297932 8.524425 8.192307 7.823308 7.200517 7.516597 5.988043 5.039797 6.811567 5.928319 6.704546 4.337676 4.433587 4.965632 1.785180 0.000000 6.806249 2.514858 3.950102 6.040913 4.745479 8.629060 7.097416 6.291446 7.037586 3.372410 1.106245 3.420397 4.684605 7.013030 5.940099 9.240266 9.158255 8.813498 7.743739 7.772047 6.240504 5.286997 7.066770 6.521671 8.039882 3.621218 3.282158 4.395730 1.787798 1.787318 0.000000 6.829961 2.515617 3.952221 6.054989 4.748615 8.662125 6.351599 7.083121 7.050366 3.394711 3.397106 1.106264 4.674215 7.017115 5.933240 9.274360 8.866396 9.175138 6.630650 7.106737 5.335651 6.214621 7.786750 7.691420 8.057706 4.396492 3.251279 3.718568 4.408298 3.690210 3.283974 0.000000 6.055670 2.539581 3.285832 4.892210 3.577373 7.741037 5.835168 6.642344 5.653467 4.107010 3.402901 1.104057 3.179479 5.427249 4.295512 8.506197 7.818979 8.177611 5.949518 6.777348 4.998537 5.954441 7.497570 7.141015 6.693176 4.969209 4.399892 4.351370 4.394391 3.250367 3.756821 1.787245 0.000000 5.640119 2.513593 3.206821 5.001346 3.919574 7.375286 4.895767 6.266292 6.009007 3.314449 4.113047 1.104920 4.129189 6.162592 5.324996 7.964058 7.454611 8.016890 5.011339 5.693824 3.922912 5.579835 6.923511 7.003316 6.920976 4.330591 3.613286 3.152560 4.956459 4.390386 4.416579 1.787913 1.785015 0.000000 5.107344 2.972177 2.733950 3.471365 2.189004 6.572709 5.663524 5.662236 3.910655 4.837306 3.085163 3.088205 1.095817 3.438557 2.174649 7.499984 6.714678 6.715175 5.850825 6.695574 5.155969 5.173305 6.703769 5.823289 5.007281 5.266619 5.464906 5.248544 3.692107 2.434486 3.939132 3.912321 2.427764 3.732784 0.000000 5.113401 6.669993 5.319820 3.466959 3.923342 5.237262 6.297709 6.309366 2.183380 8.158056 6.958737 6.984092 3.442945 1.095331 2.181696 6.338710 4.950785 4.966167 6.091930 7.268531 6.565549 6.598213 7.270536 6.098201 2.496438 8.287987 9.086774 8.243081 7.058927 6.346686 7.990955 7.995311 6.344344 7.145703 4.345198 0.000000 5.877549 5.390078 4.635802 3.956643 3.440978 6.730267 6.776195 6.782490 3.438068 7.181510 5.374056 5.391629 2.173056 2.181330 1.096325 7.808025 6.625931 6.633726 6.703927 7.851471 6.623359 6.652490 7.857310 6.692443 4.337264 7.499185 7.905752 7.473949 5.752106 4.538159 6.250904 6.236500 4.541557 5.822946 2.495397 2.519675 0.000000 C12H22OSi2 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 0 216.29879999999991 AuxInfo=1/0/N:6,7,8,10,11,12,15,14,13,9,5,4,3,1,2/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:37SiSiOC3C3CCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3s4;s1;s1;s1;s4;s2;s2;s2;s5;s9;s13s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5871238 0.3579787 0.2610455 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= 10153 NPrTT= 48584 LenC2= 9335 LenP2D= 28824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.09D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1123.13321727104 -1123.32199625672 -0.188778985680 -1123.68113454023 -0.359138283509 -1123.67801039851 0.003124141718 -1123.69319051013 -0.015180111624 -1123.69393075383 -0.000740243699 -1123.69397025061 -0.000039496781 -1123.69397796697 -0.000007716353 -1123.69407183874 -0.000093871774 -1123.69407210639 -0.000000267643 -1123.69407222446 -0.000000118077 -1123.69407240684 -0.000000182376 -1123.69407242720 -0.000000020364 -1123.69407242784 -0.000000000638 -1123.69407242796 -0.000000000124 -1123.69407242801 -0.000000000045 -1123.69407243 16 1.118749323220e+03 -5.149084387435e+03 1.654419083831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 402653184 MDV= 157066299 LenX= 157066299 LenY= 157021758 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140733. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 3.05D+02 7.70D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 6.08D+01 1.84D+00. 111 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 2.23D-01 5.96D-02. 111 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 3.55D-05 5.95D-04. 57 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 8.05D-09 9.05D-06. 3 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 7.20D-13 6.83D-08. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 5.72D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 506 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.780 -5.077 201.427 0.199 -0.057 134.297 337.019 -11.593 350.262 0.504 -0.213 211.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2405.400S Wed Mar 7 03:48:16 2018 -65.47806 -65.42417 -18.76084 -9.95855 -9.90132 -9.89776 -9.89650 -9.89183 -9.88184 -9.88130 -9.88124 -9.87868 -9.85980 -9.85530 -9.85528 -5.09642 -5.04471 -3.50968 -3.50548 -3.50543 -3.45549 -3.45501 -3.45470 -0.92495 -0.75851 -0.66811 -0.66249 -0.64722 -0.62615 -0.62263 -0.62065 -0.59739 -0.59396 -0.54474 -0.53010 -0.48011 -0.43690 -0.40713 -0.40211 -0.39379 -0.38216 -0.37456 -0.36552 -0.36290 -0.36148 -0.35790 -0.35241 -0.34964 -0.34656 -0.34378 -0.34296 -0.33328 -0.32745 -0.32666 -0.32178 -0.30633 -0.29322 -0.28682 -0.26593 -0.26006 -0.25293 -0.24800 -0.23997 -0.21512 -0.18571 -0.03371 -0.02081 0.02948 0.04799 0.05761 0.06883 0.07341 0.08640 0.08696 0.09252 0.10636 0.11949 0.12108 0.12734 0.13080 0.13414 0.14125 0.14459 0.15057 0.15143 0.15798 0.16103 0.17232 0.17349 0.18165 0.18335 0.19001 0.19272 0.19315 0.20382 0.20650 0.20789 0.21703 0.22162 0.22473 0.23462 0.24864 0.25342 0.25821 0.26298 0.26871 0.27313 0.27523 0.28112 0.28381 0.29870 0.30319 0.30773 0.31602 0.33319 0.33460 0.34979 0.35143 0.36697 0.36885 0.36936 0.37480 0.38949 0.39887 0.41361 0.41754 0.42057 0.42712 0.44247 0.44662 0.46090 0.46360 0.48369 0.48540 0.49156 0.50508 0.51109 0.52328 0.53557 0.56034 0.58127 0.58833 0.59059 0.63388 0.65690 0.69449 0.70649 0.72817 0.76063 0.84543 0.84889 0.85991 0.87240 0.87965 0.88473 0.92063 0.92680 0.94254 0.96376 0.98519 0.99742 1.01387 1.01851 1.03963 1.05177 1.06726 1.07593 1.08563 1.09422 1.10289 1.11452 1.12703 1.13423 1.14498 1.14703 1.16281 1.16466 1.16979 1.19576 1.21029 1.22586 1.23024 1.28178 1.30453 1.40035 1.48765 1.76393 4.97222 4.99743 5.02432 5.04061 5.07567 5.12121 5.61247 5.64388 22.33716 22.56054 22.58328 22.58840 22.59071 22.61009 22.61748 22.62240 22.63482 22.68093 22.72552 22.80207 41.58309 142.95557 142.99960 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 Si Si 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 1.333844 1.364638 -0.632313 -0.302935 0.343789 -1.046540 -1.024787 -1.024911 -0.296870 -1.025041 -1.025969 -1.026238 -0.380994 -0.265010 -0.232497 0.236898 0.234675 0.235071 0.232420 0.224388 0.254711 0.255525 0.224284 0.232309 0.241039 0.248446 0.231535 0.250458 0.252608 0.246320 0.236289 0.235884 0.247284 0.251799 0.223245 0.224428 0.222216 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 Si Si O C C C C C C C C C C C C 1.333844 1.364638 -0.632313 -0.302935 0.343789 -0.339897 -0.313267 -0.312793 -0.055831 -0.294602 -0.290751 -0.291270 -0.157749 -0.040582 -0.010281 0.00000 9.64676682e-01 -4.80401275e-03 -7.74198003e-03 2.04780131e+02 -5.07744117e+00 2.01427448e+02 1.98962490e-01 -5.65531368e-02 1.34296752e+02 -7.5195 -5.7874 -0.0011 -0.0001 0.0015 9.2353 24.7022 33.0730 55.1393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0639 33.0691 55.0748 64.6142 80.4335 93.3860 111.9704 116.7634 118.6238 127.3140 127.8571 163.7045 167.2553 171.6955 177.1050 190.0448 196.2898 201.5362 207.5650 225.8574 254.6767 259.6247 290.8936 356.7622 402.4377 452.1811 525.3448 537.5520 587.2138 599.7489 648.2506 689.2867 693.1320 696.6266 697.7772 707.5819 727.0400 743.1596 746.9866 762.9325 803.3435 809.2895 816.4914 818.6342 857.7204 873.5202 901.3652 903.4302 910.4637 911.8511 914.2721 930.6892 941.2765 975.7410 1035.8318 1061.0547 1126.5754 1171.8126 1229.2544 1264.6877 1279.2173 1283.9675 1298.0371 1304.0943 1304.3136 1316.1887 1358.0064 1418.2183 1433.9738 1438.2003 1442.5966 1445.6249 1446.3866 1447.0460 1447.6608 1449.8100 1451.1993 1457.7368 1459.9786 1462.0217 1467.5983 1574.2876 1588.2034 2977.2425 2981.3362 2982.1237 2985.8324 2986.6045 2988.7537 3078.6985 3080.3368 3082.2522 3083.1394 3085.3191 3086.2399 3091.7847 3096.6634 3097.8181 3098.1316 3098.4137 3099.8562 3118.6348 3126.5906 3143.5186 3160.0193 3.2268 2.7645 3.5068 3.6244 1.2853 1.7722 1.0966 1.9929 1.2745 1.0992 1.0504 2.5868 2.3383 2.8475 1.1517 2.5899 2.6404 2.5956 2.8085 2.9338 3.7028 3.3184 4.6513 5.1985 5.3265 3.2033 6.8705 3.5095 4.4684 4.4101 5.3529 3.3421 3.2153 5.5281 2.8431 2.7871 1.9428 1.1718 1.1922 1.7141 1.3590 1.3870 1.4101 1.3848 1.4288 4.5832 1.5048 1.4805 1.5534 1.5584 1.5465 1.7459 1.3722 1.3158 3.2449 3.1752 1.6898 1.0573 3.2736 1.4595 1.2053 1.2105 1.2007 1.2031 1.2100 1.1905 10.3856 2.0691 1.0536 1.0540 1.0549 1.0533 1.1190 1.0541 1.0810 1.0618 1.0552 1.0527 1.3506 1.2704 1.1391 6.5391 5.9884 1.0342 1.0337 1.0337 1.0351 1.0350 1.0347 1.0980 1.0988 1.0982 1.0977 1.0975 1.0975 1.0977 1.0987 1.0982 1.0981 1.0986 1.0981 1.0845 1.0890 1.0930 1.1004 0.0011 0.0018 0.0063 0.0089 0.0049 0.0091 0.0081 0.0160 0.0106 0.0105 0.0101 0.0408 0.0385 0.0495 0.0213 0.0551 0.0599 0.0621 0.0713 0.0882 0.1415 0.1318 0.2319 0.3898 0.5083 0.3859 1.1172 0.5975 0.9078 0.9346 1.3253 0.9356 0.9101 1.5806 0.8156 0.8222 0.6051 0.3813 0.3920 0.5878 0.5167 0.5352 0.5539 0.5468 0.6193 2.0605 0.7203 0.7120 0.7587 0.7634 0.7616 0.8910 0.7163 0.7381 2.0513 2.1062 1.2636 0.8554 2.9144 1.3754 1.1621 1.1758 1.1919 1.2056 1.2129 1.2151 11.2845 2.4519 1.2765 1.2845 1.2934 1.2969 1.3793 1.3005 1.3348 1.3150 1.3093 1.3180 1.6962 1.6000 1.4455 9.5485 8.8997 5.4013 5.4136 5.4160 5.4373 5.4396 5.4457 6.1316 6.1426 6.1473 6.1481 6.1553 6.1592 6.1824 6.2074 6.2096 6.2099 6.2139 6.2171 6.2146 6.2720 6.3636 6.4744 0.5106 0.0106 0.4003 0.1888 0.3122 0.0935 0.0216 0.0921 0.0513 0.0266 0.0178 0.5891 0.0135 0.3938 0.0262 0.3443 1.5507 0.8855 0.0106 0.7248 19.6840 3.2491 0.0487 20.8793 20.3835 5.9461 3.8692 0.0219 0.8663 8.4724 13.2036 15.7948 10.0924 11.2692 9.8948 8.7314 19.2852 0.0395 0.0179 59.7917 27.1024 27.3836 11.7268 10.0330 3.9235 40.7119 54.3856 101.9650 66.4876 271.5555 129.9472 301.8074 0.5045 0.1008 2.4000 33.3281 20.7418 3.5503 243.3025 55.0951 43.0470 16.9615 27.0927 55.4008 53.5885 41.8056 6.1167 85.2075 0.8364 0.3991 0.9515 1.5784 24.6330 8.6509 12.1454 0.2344 0.5239 9.9296 8.3733 63.8981 35.4111 20.7021 59.3123 16.1595 21.3571 19.2646 9.8528 9.2135 8.6156 5.8055 2.0445 26.1650 47.9276 3.0457 17.6849 34.8544 5.2593 9.1980 22.3451 6.4465 27.8288 5.1394 6.5783 48.3393 29.8155 14 14 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.17 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