Gaussian 09 GINC-KIMIK2077 CBGUSER 000297515 EM64L-G09RevD.01 18-Apr-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 352.19219999999973 0 1 AuxInfo=1/0/N:15,21,22,16,18,17,19,9,11,10,12,13,14,7,8,20,5,6,4,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39BrSiOC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s6;s5;s6;s7;s8;s3;s9;s10;s11;s12;s1s13s14;s16s18;s17s19;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23233.inp" -scrdir="/scratch/" chk=000297515.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 000297515 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 79 28 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 21 22 20 3 4 5 6 15 7 8 9 11 10 12 13 23 14 24 16 25 17 26 18 27 19 28 20 29 20 30 31 32 33 21 34 22 35 21 36 22 37 38 39 1.918 1.5697 1.8654 1.8588 1.8591 1.3956 1.4044 1.4064 1.4052 1.4065 1.4065 1.4051 1.4013 1.0947 1.3997 1.0935 1.4002 1.0937 1.3988 1.0924 1.3987 1.0922 1.4001 1.0933 1.3941 1.0896 1.3955 1.0894 1.1003 1.1003 1.1003 1.3975 1.088 1.3987 1.0877 1.3988 1.0877 1.3975 1.088 1.0882 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 7 2 2 9 2 2 10 4 4 13 4 4 14 5 5 16 6 6 17 5 5 18 6 6 19 7 7 20 8 8 20 3 3 3 31 31 32 9 9 21 10 10 22 11 11 21 12 12 22 1 1 13 16 16 18 17 17 19 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 6 5 6 6 7 8 8 9 11 11 10 12 12 13 23 23 14 24 24 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 20 30 30 31 32 33 32 33 33 21 34 34 22 35 35 21 36 36 22 37 37 13 14 14 18 38 38 19 39 39 108.4328 109.1702 109.2088 109.8672 109.9055 110.2235 121.0176 120.0207 118.955 120.5084 120.5938 118.8852 120.1993 120.9109 118.8712 120.806 120.7456 118.4484 120.8685 120.5418 118.5896 120.4937 120.7198 118.7862 120.5724 120.4934 118.9341 120.5712 120.4945 118.9343 120.5102 120.7548 118.7349 118.8483 120.1272 121.0246 118.7845 120.2579 120.9576 107.7044 107.7109 107.7034 111.1811 111.1749 111.1752 120.1275 119.882 119.9904 120.0635 120.0081 119.9285 120.0586 120.0163 119.9251 120.1262 119.8838 119.99 119.1703 119.0921 121.7376 119.8634 120.094 120.0426 119.8565 120.0517 120.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 24 24 -1 -2 179.9999 estimate D2E/DX2|estimate D2E/DX2 180.0 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 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 8 8 2 2 7 7 2 2 11 11 2 2 9 9 2 2 12 12 2 2 10 10 4 4 23 23 4 4 24 24 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 31 32 33 31 32 33 31 32 33 7 8 7 8 7 8 9 11 9 11 9 11 10 12 10 12 10 12 13 23 13 23 14 24 14 24 16 25 16 25 18 27 18 27 17 26 17 26 19 28 19 28 20 29 20 29 20 30 20 30 21 34 21 34 22 35 22 35 21 36 21 36 22 37 22 37 1 14 1 14 1 13 1 13 18 38 18 38 19 39 19 39 16 38 16 38 17 39 17 39 112.0431 -7.9632 -127.962 -128.2793 111.7144 -8.2844 -7.7033 -127.7096 112.2916 126.4681 -54.4843 7.2279 -173.7245 -114.2224 64.8252 132.2155 -49.0884 -108.9969 69.6992 12.2627 -169.0412 -49.4933 132.0959 -168.327 13.2622 70.4362 -107.9746 178.9258 -1.1923 -0.1318 179.7502 -178.9673 0.9185 0.0999 179.9857 178.4731 -1.7199 -0.245 179.562 -178.5051 1.4625 0.2118 -179.8205 -178.3644 1.5211 0.0786 179.9641 178.3214 -1.7943 -0.1101 179.7742 0.0967 -179.9399 -179.7879 0.1755 -0.0338 179.9647 -179.9218 0.0768 0.1253 -179.9361 -179.6854 0.2533 -0.0153 179.9729 -179.9025 0.0857 -0.0585 179.9646 179.9733 -0.0035 0.0786 -179.9619 -179.808 0.1515 179.9661 -0.0287 0.003 -179.9918 -179.9972 -0.0024 0.0043 179.9991 0.0317 179.9927 -179.9068 0.0542 -0.0178 179.99 179.994 0.0018 -0.0649 179.9741 179.912 -0.049 -0.0137 179.9785 -179.9732 0.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 71750 LenC2= 12973 LenP2D= 40523. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 263 RedAO= T EigKep= 7.68D-04 NBF= 263 NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00099 0.00213 0.00602 0.01036 0.01708 0.01744 0.01754 0.02010 0.02023 0.02032 0.02046 0.02056 0.02064 0.02071 0.02087 0.02093 0.02098 0.02101 0.02105 0.02108 0.02109 0.02112 0.02115 0.02116 0.02120 0.02127 0.02142 0.02147 0.02165 0.02186 0.02317 0.04500 0.05018 0.05387 0.07222 0.07503 0.09517 0.11458 0.15525 0.15780 0.15974 0.15980 0.15996 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16007 0.16023 0.16035 0.16224 0.16512 0.16938 0.17500 0.18148 0.20646 0.21838 0.21997 0.22003 0.22009 0.22031 0.22040 0.22352 0.23027 0.23444 0.23553 0.24075 0.24396 0.25005 0.25116 0.26350 0.33355 0.33729 0.33939 0.34271 0.34352 0.34429 0.34448 0.34531 0.34620 0.34809 0.34871 0.34955 0.35022 0.35035 0.35045 0.35067 0.35077 0.40256 0.41385 0.41426 0.41472 0.41502 0.41585 0.41983 0.44334 0.44934 0.44979 0.45329 0.45425 0.45612 0.45687 0.45707 0.45889 0.46057 0.46415 0.46915 0.48914 RFO step: Lambda=-3.03771469D-08. 1 2 3 0.00138197 0.00000281 0.00000000 0.00000072 0.00000025 0.00000025 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 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.71966 3.30281 3.58984 3.60420 3.60057 2.75940 2.68411 2.68249 2.68648 2.68882 2.69072 2.68822 2.67217 2.07390 2.67290 2.06989 2.67251 2.07389 2.67076 2.07420 2.66988 2.07390 2.67091 2.07310 2.66442 2.06703 2.66314 2.06725 2.09464 2.08379 2.09678 2.67230 2.07124 2.67284 2.07118 2.67353 2.07118 2.67256 2.07101 2.07134 2.07132 1.77416 1.88397 1.95118 1.97408 1.94681 1.92812 2.12071 2.09569 2.06675 2.13959 2.07647 2.06648 2.11097 2.10788 2.06290 2.11718 2.10255 2.06345 2.11521 2.07761 2.09037 2.10923 2.09373 2.08023 2.11187 2.09249 2.07881 2.11016 2.08320 2.08982 2.11147 2.08939 2.08232 2.07049 2.10566 2.10703 2.07275 2.10449 2.10595 1.94266 1.86675 1.94724 1.90304 1.90087 1.90231 2.09530 2.09253 2.09536 2.09452 2.09317 2.09549 2.09471 2.09344 2.09502 2.09547 2.09227 2.09544 2.07825 2.08094 2.12399 2.09048 2.09630 2.09641 2.09013 2.09652 2.09654 4.10634 2.87386 1.98843 -0.21373 -2.38501 -2.08872 1.99230 -0.17897 -0.14265 -2.34481 1.76710 3.09381 -0.03796 1.07854 -2.05323 -1.10766 2.04375 2.65955 -0.52132 -1.67494 1.42738 0.52131 -2.65955 -1.42946 1.65368 2.88044 -0.31961 0.66893 -2.53112 -3.13473 0.00233 -0.00280 3.13426 3.13448 -0.00708 0.00241 -3.13915 3.10026 -0.04406 -0.00227 3.13659 -3.10622 0.03488 -0.00225 3.13885 3.08643 -0.06092 0.00183 3.13766 -3.09016 0.05302 -0.00545 3.13773 0.00120 3.14021 -3.13596 0.00304 -0.00043 3.14134 3.14113 -0.00028 0.00408 -3.13886 -3.13481 0.00544 0.00168 -3.14100 -3.13420 0.00631 0.00496 -3.14087 -3.13614 0.00122 0.00557 -3.13796 -3.13761 0.00205 -3.14149 0.00087 0.00269 -3.13813 3.14111 -0.00125 -0.00066 3.14016 -0.00135 3.14064 -3.14159 0.00040 -0.00164 3.13944 3.14104 -0.00106 -0.00313 3.13807 -3.14048 0.00072 -0.00194 3.14016 3.14159 0.00051 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00009 0.00002 -0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00004 -0.00012 0.00004 0.00000 0.00023 0.00007 -0.00007 0.00000 0.00012 -0.00011 -0.00002 0.00011 -0.00011 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00005 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-0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00120 0.00052 0.00044 0.00051 0.00023 0.00015 0.00022 0.00027 0.00018 0.00025 0.00004 0.00027 0.00001 0.00024 -0.00003 0.00020 -0.00050 -0.00046 -0.00056 -0.00051 -0.00047 -0.00042 0.00022 0.00012 0.00026 0.00015 0.00029 0.00019 0.00020 0.00016 -0.00002 -0.00006 -0.00017 -0.00024 0.00005 -0.00002 -0.00014 -0.00002 -0.00018 -0.00006 0.00011 0.00006 0.00015 0.00011 -0.00003 -0.00007 0.00007 0.00003 0.00004 0.00010 -0.00005 0.00000 -0.00001 0.00007 0.00003 0.00011 -0.00004 -0.00006 0.00003 0.00001 0.00014 0.00004 0.00002 -0.00008 -0.00008 -0.00003 -0.00003 0.00001 -0.00007 -0.00009 -0.00003 -0.00005 0.00004 0.00004 -0.00001 -0.00002 0.00005 0.00001 -0.00003 -0.00007 -0.00003 0.00001 -0.00002 0.00003 -0.00005 -0.00004 0.00004 0.00005 0.00006 0.00009 0.00002 0.00005 0.00002 0.00001 0.00004 0.00003 -0.00005 -0.00007 -0.00004 -0.00007 -0.00001 0.00001 0.00001 -0.00014 -0.00007 0.00001 -0.00001 -0.00002 -0.00004 0.00003 -0.00005 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00019 0.00004 -0.00020 -0.00006 0.00011 0.00025 -0.00001 0.00000 0.00001 0.00019 -0.00017 -0.00002 0.00024 -0.00025 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00006 0.00008 0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00006 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00102 0.00394 0.00054 -0.00027 0.00051 0.00000 -0.00081 -0.00003 0.00021 -0.00060 0.00018 0.00170 0.00186 0.00179 0.00194 0.00141 0.00157 -0.00082 -0.00084 -0.00105 -0.00107 -0.00075 -0.00078 -0.00064 -0.00095 -0.00036 -0.00067 -0.00055 -0.00086 0.00017 0.00022 0.00002 0.00007 -0.00015 -0.00027 0.00000 -0.00012 -0.00011 0.00004 -0.00009 0.00006 0.00014 0.00014 0.00012 0.00013 -0.00025 -0.00022 0.00006 0.00009 0.00028 0.00039 -0.00001 0.00010 0.00000 0.00005 -0.00005 0.00000 -0.00003 -0.00005 0.00010 0.00007 0.00003 0.00000 -0.00012 -0.00014 -0.00009 -0.00007 -0.00012 -0.00010 -0.00011 -0.00013 -0.00011 -0.00013 0.00000 -0.00001 -0.00011 -0.00012 0.00003 -0.00002 -0.00002 -0.00008 -0.00002 0.00004 0.00000 0.00006 -0.00001 0.00001 0.00002 0.00004 0.00008 0.00010 0.00005 0.00008 0.00005 0.00002 0.00007 0.00005 -0.00003 -0.00006 -0.00002 -0.00005 3.71965 3.30281 3.58985 3.60405 3.60050 2.75942 2.68410 2.68248 2.68644 2.68885 2.69067 2.68825 2.67218 2.07391 2.67289 2.06989 2.67251 2.07388 2.67077 2.07420 2.66987 2.07390 2.67091 2.07309 2.66442 2.06702 2.66315 2.06725 2.09463 2.08378 2.09679 2.67228 2.07124 2.67282 2.07117 2.67353 2.07117 2.67256 2.07100 2.07133 2.07132 1.77397 1.88401 1.95098 1.97402 1.94693 1.92837 2.12070 2.09568 2.06676 2.13978 2.07630 2.06646 2.11122 2.10764 2.06289 2.11718 2.10254 2.06346 2.11520 2.07754 2.09044 2.10924 2.09376 2.08018 2.11188 2.09252 2.07877 2.11018 2.08321 2.08980 2.11147 2.08944 2.08228 2.07049 2.10567 2.10703 2.07277 2.10448 2.10593 1.94263 1.86674 1.94727 1.90309 1.90086 1.90227 2.09531 2.09251 2.09536 2.09453 2.09316 2.09549 2.09471 2.09343 2.09504 2.09548 2.09226 2.09545 2.07827 2.08093 2.12398 2.09046 2.09630 2.09642 2.09011 2.09652 2.09655 4.10736 2.87780 1.98897 -0.21400 -2.38450 -2.08872 1.99149 -0.17900 -0.14244 -2.34541 1.76728 3.09551 -0.03610 1.08033 -2.05129 -1.10625 2.04532 2.65873 -0.52216 -1.67599 1.42631 0.52056 -2.66033 -1.43010 1.65273 2.88008 -0.32028 0.66838 -2.53198 -3.13456 0.00255 -0.00279 3.13433 3.13433 -0.00735 0.00241 -3.13927 3.10015 -0.04402 -0.00236 3.13666 -3.10608 0.03502 -0.00212 3.13898 3.08618 -0.06114 0.00189 3.13775 -3.08988 0.05341 -0.00547 3.13783 0.00120 3.14026 -3.13601 0.00305 -0.00045 3.14130 3.14123 -0.00021 0.00411 -3.13886 -3.13492 0.00529 0.00159 -3.14107 -3.13432 0.00621 0.00485 -3.14100 -3.13625 0.00109 0.00557 -3.13797 -3.13772 0.00193 -3.14146 0.00085 0.00267 -3.13821 3.14109 -0.00121 -0.00066 3.14022 -0.00136 3.14065 -3.14157 0.00044 -0.00156 3.13955 3.14109 -0.00098 -0.00308 3.13809 -3.14041 0.00076 -0.00197 3.14010 3.14157 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.006340 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.004290e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 21 22 20 3 4 5 6 15 7 8 9 11 10 12 13 23 14 24 16 25 17 26 18 27 19 28 20 29 20 30 31 32 33 21 34 22 35 21 36 22 37 38 39 1.9684 1.7478 1.8997 1.9073 1.9053 1.4602 1.4204 1.4195 1.4216 1.4229 1.4239 1.4225 1.4141 1.0975 1.4144 1.0953 1.4142 1.0975 1.4133 1.0976 1.4128 1.0975 1.4134 1.097 1.4099 1.0938 1.4093 1.0939 1.1084 1.1027 1.1096 1.4141 1.0961 1.4144 1.096 1.4148 1.096 1.4143 1.0959 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 7 2 2 9 2 2 10 4 4 13 4 4 14 5 5 16 6 6 17 5 5 18 6 6 19 7 7 20 8 8 20 3 3 3 31 31 32 9 9 21 10 10 22 11 11 21 12 12 22 1 1 13 16 16 18 17 17 19 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 6 5 6 6 7 8 8 9 11 11 10 12 12 13 23 23 14 24 24 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 20 30 30 31 32 33 32 33 33 21 34 34 22 35 35 21 36 36 22 37 37 13 14 14 18 38 38 19 39 39 101.6517 107.9434 111.7945 113.1066 111.5442 110.4732 121.5079 120.0739 118.4158 122.5894 118.9731 118.4005 120.9499 120.7729 118.1954 121.3054 120.4674 118.2268 121.1928 119.038 119.7692 120.85 119.9616 119.1882 121.0012 119.891 119.107 120.9035 119.3588 119.7377 120.9781 119.7134 119.3084 118.6303 120.6456 120.7239 118.7597 120.5785 120.6618 111.3063 106.9568 111.5686 109.036 108.9116 108.9946 120.0516 119.8929 120.0554 120.0072 119.9301 120.0627 120.0182 119.9453 120.0361 120.0615 119.8783 120.0601 119.0749 119.2293 121.6958 119.7754 120.1092 120.1154 119.7558 120.1215 120.1227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A67 2 3 15 24 -1 235.2758 -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 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 8 8 2 2 7 7 2 2 11 11 2 2 9 9 2 2 12 12 2 2 10 10 4 4 23 23 4 4 24 24 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 31 32 33 31 32 33 31 32 33 7 8 7 8 7 8 9 11 9 11 9 11 10 12 10 12 10 12 13 23 13 23 14 24 14 24 16 25 16 25 18 27 18 27 17 26 17 26 19 28 19 28 20 29 20 29 20 30 20 30 21 34 21 34 22 35 22 35 21 36 21 36 22 37 22 37 1 14 1 14 1 13 1 13 18 38 18 38 19 39 19 39 16 38 16 38 17 39 17 113.9287 -12.2459 -136.651 -119.6748 114.1507 -10.2545 -8.1731 -134.3476 101.2472 177.2623 -2.175 61.796 -117.6412 -63.4643 117.0984 152.381 -29.8692 -95.9668 81.783 29.8691 -152.381 -81.9017 94.7486 165.0372 -18.3125 38.3269 -145.0227 -179.6069 0.1337 -0.1606 179.58 179.5924 -0.4057 0.1379 -179.8602 177.6318 -2.5243 -0.1303 179.7136 -177.9735 1.9982 -0.1287 179.843 176.8395 -3.4907 0.1049 179.7748 -177.0531 3.038 -0.3125 179.7786 0.0689 179.9207 -179.6773 0.1744 -0.0246 179.9857 179.9735 -0.0162 0.2338 -179.8435 -179.6112 0.3114 0.0961 -179.966 -179.5763 0.3616 0.2842 -179.9585 -179.6874 0.0699 0.3192 -179.7918 -179.7715 0.1175 -179.9941 0.05 0.1543 -179.8016 179.9724 -0.0718 -0.0379 179.9179 -0.0772 179.9455 -179.9997 0.023 -0.094 179.8767 179.9683 -0.061 -0.1791 179.7981 -179.9363 0.041 -0.1113 179.918 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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8.289695 4.227949 5.129193 4.803841 5.534799 2.468006 4.997462 5.665643 5.598496 2.823118 6.847836 1.413385 5.974879 6.548992 5.531287 6.924109 2.446675 7.968295 0.000000 1.968357 4.727321 5.349809 2.827764 5.749941 5.718754 2.428607 2.429983 6.482218 7.104104 6.215374 5.465932 1.409949 1.409275 6.800162 7.499103 8.066546 7.271906 6.665519 0.000000 9.547660 4.757446 5.540329 5.741596 2.851397 5.748830 5.961953 6.712897 2.450060 5.664092 2.449007 7.015660 7.068517 7.717705 5.850723 1.414121 6.849365 1.414770 8.003589 7.855391 0.000000 9.577772 4.758138 5.607149 5.745088 5.737402 2.854039 5.999119 6.701499 5.608331 2.448958 7.043873 2.449569 7.110788 7.717965 5.698729 6.809829 1.414406 8.033070 1.414258 7.878713 7.933893 0.000000 5.086874 3.045084 4.613301 2.191494 3.533513 3.524164 1.097462 3.442420 3.642158 4.618961 4.569714 3.620493 2.161463 3.925522 5.859815 4.720953 5.546776 5.471683 4.743537 3.415425 5.536625 5.600688 0.000000 5.104209 2.983160 2.446011 2.173524 4.376570 4.344660 3.431029 1.095339 5.629615 5.567573 4.576548 4.585503 3.926234 2.176892 3.748531 6.763267 6.705431 5.914504 5.914858 3.424885 6.886164 6.855039 4.348823 0.000000 8.319126 3.068468 4.597587 4.146179 2.187185 3.023127 4.110312 5.505651 1.097454 2.978539 3.443017 4.047394 5.428837 6.558156 5.136609 2.172155 3.969089 3.922286 4.822108 6.503641 3.438671 4.792288 3.344101 5.907416 0.000000 9.516134 3.029604 3.762213 4.807146 3.063889 2.188580 5.417743 5.863072 3.024417 1.097618 4.121919 3.442236 6.820388 7.182340 3.570773 4.054065 2.170576 4.925534 3.920642 7.570496 4.900087 3.437423 5.027009 5.825544 2.756077 0.000000 7.783432 2.971699 2.779249 3.805272 2.181770 4.689432 4.740761 4.183501 3.438783 5.152932 1.097459 5.859633 5.779037 5.326457 3.308359 3.921289 6.561152 2.176868 7.130603 6.007475 3.441730 7.432621 4.964577 3.952899 4.352887 4.642152 0.000000 6.209124 3.020423 3.955149 2.880246 4.671522 2.184988 3.137418 3.605132 5.105404 3.440722 5.849182 1.097036 4.006490 4.385381 4.862483 6.506704 3.921225 7.105739 2.172360 4.535883 7.388492 3.438688 3.258244 4.013051 4.584002 4.356324 5.949659 0.000000 3.027525 5.090849 6.290030 3.461868 5.734063 5.713242 2.184676 3.924718 5.985006 6.956331 6.459712 5.414994 1.093823 3.452078 7.699590 6.882477 7.781969 7.302811 6.436435 2.181804 7.494107 7.556037 2.490799 5.020053 5.785178 7.452552 6.620735 4.642505 0.000000 3.029575 5.069534 4.941627 3.460055 6.303800 6.269608 3.922199 2.184406 7.380482 7.637685 6.478287 6.117433 3.451870 1.093942 6.261954 8.430208 8.664640 7.653275 7.357587 2.180635 8.553365 8.544537 5.019424 2.514804 7.577394 8.031860 5.913027 5.212423 4.353802 0.000000 9.098639 3.128339 2.130041 4.629698 4.115975 3.210666 5.861744 4.916266 5.070714 3.282820 4.542134 4.084162 7.056927 6.285978 1.108437 6.161565 4.189678 5.730338 4.846567 7.213758 6.446037 4.892927 6.079225 4.304451 5.229275 3.196823 4.271122 4.549126 8.001487 6.770470 0.000000 8.939200 3.720874 2.070597 4.856513 4.519997 4.552333 6.240026 4.728966 5.757220 4.875976 4.420301 5.411842 7.275094 6.016256 1.102695 6.692223 5.930580 5.578887 6.381470 7.156951 6.617943 6.609725 6.677912 3.849529 6.193281 4.650425 3.750252 5.602361 8.309283 6.282219 1.800522 0.000000 9.285075 3.107889 2.134148 4.726432 3.258154 3.890730 5.935019 5.086166 4.313985 3.873868 3.202414 5.099822 7.169772 6.477669 1.109567 5.116546 5.054429 4.216563 6.048526 7.377554 5.077321 6.031375 6.098656 4.500904 4.827418 3.318908 2.898233 5.530493 8.098476 6.992542 1.804718 1.800981 0.000000 9.885008 5.107345 6.355558 6.100859 3.456197 5.436303 5.976765 7.355372 2.178630 5.137252 3.919887 6.539400 7.125744 8.325877 6.708893 1.096053 6.019486 3.441444 7.252579 8.205064 2.180279 7.026344 5.205253 7.722356 2.495705 4.527766 5.017337 7.052752 7.335420 9.306999 6.998079 7.672824 6.054124 0.000000 10.956333 5.083944 5.801590 6.583926 5.446857 3.459108 6.982371 7.633417 5.118769 2.178171 6.599483 3.920258 8.283838 8.844575 5.488768 6.037797 1.096021 7.334023 3.441032 9.110826 7.090255 2.180587 6.473548 7.649664 4.448633 2.494108 7.118874 5.017244 8.773393 9.693179 4.707323 6.458206 5.442724 6.161957 0.000000 9.455180 5.056244 5.200124 5.886016 3.457069 6.514798 6.438771 6.438925 3.920935 6.637579 2.177916 7.796588 7.410091 7.409669 5.439227 3.441180 7.968298 1.096021 8.957757 7.832985 2.180630 9.035690 6.378866 6.365218 5.018307 5.866359 2.504319 8.014768 8.024824 8.025822 6.314344 5.882558 4.662011 4.348523 8.293468 0.000000 8.252657 5.079905 5.934081 5.344596 6.485874 3.457285 5.407509 6.079885 6.560114 3.919041 7.794040 2.177611 6.177673 6.779276 6.410520 7.888868 3.440954 8.941593 1.095930 6.805996 8.985393 2.180352 5.216611 6.386350 5.754572 5.016569 8.033350 2.496352 6.554861 7.532442 5.719335 7.181760 7.017220 8.188500 4.348461 9.926969 0.000000 10.393689 5.853390 6.592554 6.788441 3.947500 6.805143 6.937993 7.735548 3.443785 6.637887 3.442737 8.068584 7.978211 8.686507 6.834646 2.180898 7.757864 2.181549 9.012924 8.777068 1.096103 8.878017 6.477580 7.912635 4.342430 5.827781 4.347090 8.456380 8.332331 9.504136 7.439403 7.557292 5.995083 2.512925 7.907212 2.513341 9.996434 0.000000 10.440473 5.854098 6.658222 6.797644 6.791255 3.950135 6.986622 7.728492 6.574663 3.442828 8.098258 3.443274 8.035911 8.694554 6.666065 7.709642 2.181281 9.043646 2.181162 8.813421 8.874455 1.096097 6.554887 7.881681 5.709769 4.341219 8.505696 4.342786 8.414440 9.501570 5.789153 7.539756 6.990863 7.829666 2.513515 10.051345 2.513299 9.779101 0.000000 0.2727656 0.1106299 0.0926425 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= 251 252 252 252 252 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 71750 LenC2= 12903 LenP2D= 40061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 263 RedAO= T EigKep= 9.21D-04 NBF= 263 NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263 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= 255 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1110.66569627540 -1110.78713859702 -0.121442321617 -1111.03281674562 -0.245678148608 -1111.04386122200 -0.011044476381 -1111.05234727428 -0.008486052281 -1111.05266559300 -0.000318318713 -1111.05270864452 -0.000043051522 -1111.05271735607 -0.000008711552 -1111.05271741027 -0.000000054196 -1111.05271751573 -0.000000105464 -1111.05271752266 -0.000000006926 -1111.05271752330 -0.000000000641 -1111.05271752331 -0.000000000015 -1111.05271752338 -0.000000000061 -1111.05271752 14 1.098202295331e+03 -6.152213913748e+03 2.164269180066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 229291 IEndB= 229291 NGot= 402653184 MDV= 402509966 LenX= 402509966 LenY= 402440356 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -9.25836683e-01 1.25521085e-01 3.92766174e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 14 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017493029 -0.001742417 -0.004552751 0.004789218 -0.010068077 -0.055715995 -0.004061041 0.010649460 0.059983845 -0.004337894 -0.001044868 -0.001674335 0.000005878 0.002156938 -0.002539926 0.002429747 -0.001647914 -0.001527369 -0.001405270 -0.006352220 -0.002994611 0.000516477 0.005382498 0.003112923 -0.003873865 0.003590642 -0.006314446 -0.005472085 -0.000923591 0.004946118 0.003876708 -0.002563426 0.005760680 0.006244067 0.000601078 -0.004923044 0.000120182 -0.009726275 -0.004856776 0.003946902 0.009177094 0.004666188 0.000235836 -0.000851981 -0.004801448 -0.006323249 0.001002529 -0.007598612 -0.008604057 0.002638225 0.003990889 0.001952720 -0.007428234 0.006277501 0.005696091 0.003630825 -0.007358477 0.000901156 -0.000343276 -0.000433372 -0.004938963 -0.008373937 -0.002545335 -0.003875875 0.007637177 -0.005281448 -0.001304005 0.000081562 -0.000177205 -0.001260326 0.001810465 0.001113153 0.000854323 0.002238078 -0.000375341 -0.000986306 -0.002213108 0.002889206 0.002664045 0.001154537 0.002744240 0.001793828 -0.001883084 0.000130162 0.001952016 -0.002204130 -0.001502531 0.002838825 0.001865003 0.000405074 -0.000949246 0.002832111 0.008842718 0.000694496 0.001308352 0.009225109 -0.001508061 0.000602610 0.009090059 -0.003681340 -0.000109948 -0.004272565 -0.005243955 0.002026796 0.001532446 0.000918970 -0.004817371 0.003143634 0.002763905 0.002365926 -0.004267950 -0.002663912 -0.004622917 -0.001315609 -0.002198970 0.004164868 -0.002824799 0.059983845 0.008793935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.08379207002 -1111.08387408301 -0.000082012987 -1111.08387358563 0.000000497376 -1111.08387451674 -0.000000931107 -1111.08387458322 -0.000000066479 -1111.08387459301 -0.000000009795 -1111.08387459314 -0.000000000124 -1111.08387459321 -0.000000000072 -1111.08387459323 -0.000000000019 -1111.08387459 9 1.096879246340e+03 -6.086928270794e+03 2.132246316975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 229291 IEndB= 229291 NGot= 402653184 MDV= 402509966 LenX= 402509966 LenY= 402440356 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.477673 -18.749592 -9.964070 -9.937444 -9.921011 -9.920078 -9.919181 -9.916211 -9.915367 -9.914227 -9.913851 -9.913609 -9.913502 -9.913204 -9.912673 -9.911840 -9.911274 -9.910612 -9.906619 -9.906400 -9.903993 -5.096817 -3.509329 -3.506327 -3.506080 -0.900116 -0.797063 -0.779554 -0.776353 -0.744821 -0.687260 -0.684783 -0.680855 -0.677996 -0.674235 -0.665951 -0.613951 -0.559001 -0.555077 -0.550761 -0.546654 -0.539909 -0.536754 -0.491740 -0.466404 -0.464007 -0.440416 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143.051876 92.155566 29.118886 15.957367 15.959866 15.954707 15.955024 15.954710 15.956047 15.954862 15.955761 15.954861 15.955160 15.956052 15.955702 15.954996 15.955837 15.955677 15.955196 15.954666 15.954787 15.954849 13.058906 12.090667 12.094395 12.095339 2.591597 1.337389 1.481068 1.487198 0.903378 1.608037 1.572645 1.600312 1.608559 1.634147 1.509893 1.646443 1.465434 1.524211 1.446488 1.467755 1.498663 1.485642 1.217196 0.982327 1.022685 1.426641 1.373727 1.335676 1.355025 1.364115 1.341918 1.356252 1.146061 1.200087 1.227972 1.212856 1.290682 1.367232 1.228736 1.248508 0.969627 0.958742 0.978586 1.467728 1.344750 1.353007 1.357545 1.255232 1.528874 1.138553 0.783769 1.813022 1.174141 1.154127 1.217321 1.209184 1.233392 1.901666 1.263914 1.411221 1.369241 1.346977 1.369269 1.415155 1.421070 1.424319 1.856965 0.285990 0.702317 1.052600 0.495619 1.529974 1.390562 1.530725 1.360414 1.348636 1.332337 1.257133 1.340620 1.291960 1.153734 1.234624 1.230504 1.857318 1.293109 1.244621 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2.685115 2.781551 2.692211 2.666800 2.588174 2.626242 2.597051 2.592714 2.746514 2.766688 2.718380 2.772832 2.722315 2.768996 2.805365 2.946261 2.949152 2.923094 5.101223 9.734080 9.763103 9.750275 22.167231 3.431676 57.404630 57.406068 57.406492 57.392212 57.401292 57.406821 57.406139 57.404957 57.407892 57.403892 57.393471 57.393786 57.395866 57.395543 57.397706 57.395709 57.382401 57.381679 57.380747 105.845788 369.987310 1.096879246340D+03 PT19569.700S 2018-04-18T14:08:40.000+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 Br Si O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.012257 1.654766 -0.666226 -0.220336 -0.221975 -0.228485 -0.292424 -0.304401 -0.306666 -0.316404 -0.322278 -0.303828 -0.202401 -0.200361 -0.456558 -0.244619 -0.247974 -0.249596 -0.246899 -0.222216 -0.236266 -0.236372 0.263035 0.248822 0.256607 0.241081 0.242067 0.253950 0.253534 0.253491 0.216175 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1.49668 1.51117 1.67616 5.06115 5.17170 5.18598 5.67641 7.49005 22.32338 22.33645 22.35672 22.51081 22.52811 22.54002 22.54880 22.55499 22.55734 22.57172 22.63803 22.65250 22.66280 22.67758 22.68016 22.69058 22.77279 22.77575 22.77837 41.53864 143.05188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.47767 -18.74959 -9.96407 -9.93744 -9.92101 -9.92008 -9.91918 -9.91621 -9.91537 -9.91423 -9.91385 -9.91361 -9.91350 -9.91320 -9.91267 -9.91184 -9.91127 -9.91061 -9.90662 -9.90640 -9.90399 -5.09682 -3.50933 -3.50633 -3.50608 -0.90012 -0.79706 -0.77955 -0.77635 -0.74482 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0.03833 -0.01231 -0.00422 0.00632 0.02095 -0.02494 0.00285 0.00636 -0.00242 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21404 0.78232 0.97749 1.34848 1.33384 0.21469 0.55268 0.51506 0.01174 0.02209 0.02698 0.74955 1.22054 0.89689 1.08289 0.83529 0.16462 1.97601 1.97574 1.96935 0.00883 0.00944 0.01289 0.47755 0.46265 0.37561 0.08171 0.13420 0.07669 1.13226 0.85965 0.91882 0.95383 1.11854 1.26507 1.06083 0.41325 0.51485 0.34968 1.17437 0.81400 0.72870 0.64896 0.94341 0.76695 0.89541 0.06656 0.23609 -0.04281 1.17439 0.81399 0.72596 0.65546 0.82519 0.90547 0.86858 0.14158 0.11780 -0.02503 1.17438 0.81397 0.72497 0.66090 0.90936 0.88728 0.80393 -0.09131 0.12928 0.20478 1.17442 0.81400 0.75466 0.54705 0.92045 0.76055 0.91851 0.06641 0.22037 0.10288 1.17443 0.81400 0.75665 0.55846 0.90169 0.74828 0.94745 -0.07249 0.22595 0.23675 1.17442 0.81401 0.75318 0.56217 0.81203 0.89807 0.89055 0.13962 0.08477 0.19078 1.17442 0.81399 0.75365 0.56151 0.92079 0.88209 0.79651 0.07875 0.12418 0.21784 1.17442 0.81402 0.75445 0.55776 0.82295 0.87910 0.89702 0.19249 -0.00095 0.20960 1.17443 0.81401 0.75545 0.56181 0.94740 0.86206 0.78742 0.21659 0.02550 0.15992 1.17439 0.81406 0.75444 0.52581 0.90151 0.78185 0.93021 -0.07047 0.22437 0.15980 1.17439 0.81405 0.75423 0.52816 0.93719 0.77640 0.89982 0.08012 0.21003 0.01412 1.17437 0.81440 0.74534 0.67263 0.82526 0.93728 0.86183 0.13162 0.17967 0.15393 1.17442 0.81412 0.75481 0.52650 0.82593 0.88391 0.89262 0.21068 0.02393 0.13496 1.17442 0.81412 0.75449 0.52913 0.93750 0.86832 0.79757 0.15857 0.04530 0.16624 1.17442 0.81412 0.75471 0.52896 0.81673 0.89527 0.89017 0.13061 0.11856 0.11324 1.17442 0.81413 0.75514 0.52731 0.91893 0.87997 0.80371 0.00269 0.14381 0.21595 1.17456 0.81398 0.75066 0.67375 0.77002 0.81834 0.92580 -0.01136 0.25262 0.03827 1.17444 0.81415 0.75689 0.53841 0.82000 0.90158 0.87565 0.17680 0.14771 0.02376 1.17444 0.81415 0.75705 0.54041 0.91779 0.88160 0.79723 -0.00218 0.15098 0.19798 0.51598 0.24662 0.51065 0.20400 0.51654 0.23557 0.51663 0.23547 0.51502 0.23079 0.51521 0.23474 0.51254 0.23562 0.51240 0.23653 0.51290 0.26320 0.51423 0.25671 0.51320 0.27395 0.51600 0.25440 0.51593 0.25306 0.51585 0.25473 0.51566 0.25302 0.51581 0.25358 0.51572 0.25257 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 Br Si O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.000601 1.489550 -0.586787 -0.231651 -0.203404 -0.217541 -0.279283 -0.291176 -0.319585 -0.323707 -0.300866 -0.304590 -0.195961 -0.188525 -0.496342 -0.241887 -0.245665 -0.236809 -0.236055 -0.206656 -0.229394 -0.229441 0.237397 0.285347 0.247882 0.247905 0.254188 0.250048 0.251849 0.251072 0.223908 0.229063 0.212850 0.229606 0.231009 0.229416 0.231326 0.230605 0.231704 0.00000 -1.54043932e+00 2.25735455e-01 2.11265160e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9154 0.5738 0.0537 3.9576 -150.1297 -136.9562 -136.1452 2.8868 3.5046 -3.6904 -9.0527 4.1208 4.9319 2.8868 3.5046 -3.6904 -302.7553 0.4730 50.6327 -116.1184 14.7014 27.3289 -70.8689 -2.2960 -0.7768 3.5681 -7815.2596 -3461.6203 -1665.7209 182.2493 647.3709 277.4117 91.5646 412.4912 316.7546 -1796.6434 -1516.4121 -836.5212 115.2961 188.4630 53.0334 0 -1111.0838746 5.592E-9 1.323E-5 -6.7304238,3.0637049,3.6667189,2.1462937,2.605572,-2.7437131 C01 [X(C19H17Br1O1Si1)] -1.5404393 0.2257355 0.0211265 @ 0.000000881 0.000000969 0.000004900 -0.000013580 -0.000023283 0.000010475 0.000017920 0.000025162 -0.000029295 0.000022178 0.000004557 0.000036301 0.000010718 0.000033385 -0.000043699 -0.000078093 -0.000026953 0.000028351 -0.000001547 -0.000005466 -0.000004341 0.000002424 -0.000003487 -0.000007383 0.000008830 0.000002998 0.000020467 0.000035713 0.000006858 -0.000010390 0.000001670 -0.000015075 0.000015600 0.000026065 0.000005253 0.000007809 -0.000003157 -0.000003661 0.000000584 -0.000004285 0.000000013 -0.000001718 -0.000007438 0.000015752 0.000003722 0.000001788 -0.000014786 0.000007395 -0.000000736 0.000011269 -0.000010966 0.000006360 0.000006746 0.000006766 0.000005259 -0.000004536 -0.000001988 0.000005027 -0.000001778 0.000000919 -0.000005671 0.000002783 -0.000008245 -0.000010419 -0.000002854 -0.000003346 -0.000002781 0.000000041 0.000001100 -0.000006859 0.000000979 0.000001460 -0.000002646 -0.000003168 -0.000001522 -0.000004318 -0.000001071 -0.000002182 -0.000002704 0.000005633 0.000002550 -0.000001232 0.000000302 -0.000009456 0.000002300 0.000001037 0.000002713 -0.000000517 0.000002111 0.000001598 -0.000003298 -0.000001709 -0.000006513 -0.000003222 -0.000010937 -0.000005452 -0.000001200 -0.000000445 -0.000000689 0.000000642 0.000000875 0.000001438 0.000000402 -0.000005026 -0.000004716 0.000002299 0.000001206 0.000000698 0.000000695 -0.000002903 -0.000003488 0.000001818 0.000000422 0.000001672 0.000000711 -0.000001215 -0.000001130 352.19219999999973 AuxInfo=1/0/N:15,21,22,16,18,17,19,9,11,10,12,13,14,7,8,20,5,6,4,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39BrSiOC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s6;s5;s6;s7;s8;s3;s9;s10;s11;s12;s1s13s14;s16s18;s17s19;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000297515 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H17BrOSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.19219999999973 0 1 AuxInfo=1/0/N:15,21,22,16,18,17,19,9,11,10,12,13,14,7,8,20,5,6,4,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39BrSiOC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s6;s5;s6;s7;s8;s3;s9;s10;s11;s12;s1s13s14;s16s18;s17s19;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6333.inp" -scrdir="/scratch/" chk=000297515-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 000297515 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 79 28 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000059 0.071617 0.027691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.531610e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1746.7187755781 263 603 263 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.19219999999973 AuxInfo=1/0/N:15,21,22,16,18,17,19,9,11,10,12,13,14,7,8,20,5,6,4,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39BrSiOC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s6;s5;s6;s7;s8;s3;s9;s10;s11;s12;s1s13s14;s16s18;s17s19;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.695663 0.000000 7.239921 1.747769 0.000000 4.796121 1.899661 2.829224 0.000000 7.648138 1.907259 2.957407 3.176493 0.000000 7.616702 1.905340 3.026186 3.146003 3.132102 0.000000 4.246933 2.906275 4.184170 1.420370 3.745808 3.722399 0.000000 4.249279 2.885542 3.003641 1.419515 4.227544 4.194493 2.439549 0.000000 8.315353 2.929071 4.247593 4.075381 1.421624 3.473381 4.227642 5.321752 0.000000 9.009748 2.906580 3.790478 4.461605 3.490215 1.423869 4.994172 5.523862 3.498012 0.000000 8.026376 2.879455 3.248450 3.892260 1.422862 4.395432 4.590567 4.604832 2.443305 4.710172 0.000000 7.212705 2.903010 3.902299 3.407253 4.376891 1.422546 3.741835 4.306406 4.659772 2.442351 5.643689 0.000000 2.925697 4.231490 5.286417 2.470669 5.058612 5.032715 1.414054 2.830901 5.533394 6.346864 5.736420 4.816386 0.000000 2.927382 4.216578 4.402012 2.468891 5.427751 5.394220 2.828262 1.414436 6.415438 6.775250 5.747363 5.270783 2.462112 0.000000 8.678202 2.827241 1.460214 4.248865 3.609915 3.553269 5.557358 4.431254 4.765565 3.816986 3.751051 4.550653 6.717405 5.811017 0.000000 9.238372 4.246202 5.382069 5.289245 2.466374 4.859881 5.343818 6.467695 1.414230 4.705118 2.823839 6.053697 6.535658 7.490411 5.768138 0.000000 9.896405 4.230630 5.043241 5.603040 4.863842 2.469371 5.995982 6.639734 4.676548 1.413306 6.100632 2.824244 7.268762 7.813097 4.942156 5.782412 0.000000 8.981836 4.211416 4.631391 5.150399 2.466898 5.555934 5.637858 5.892082 2.824918 5.663499 1.412840 6.840035 6.711419 6.927771 4.958504 2.447114 6.983617 0.000000 8.289695 4.227949 5.129192 4.803841 5.534799 2.468006 4.997461 5.665643 5.598495 2.823118 6.847836 1.413384 5.974878 6.548992 5.531287 6.924109 2.446675 7.968295 0.000000 1.968357 4.727321 5.349809 2.827765 5.749942 5.718755 2.428608 2.429983 6.482218 7.104104 6.215375 5.465933 1.409950 1.409276 6.800163 7.499103 8.066547 7.271907 6.665519 0.000000 9.547660 4.757447 5.540329 5.741596 2.851397 5.748830 5.961953 6.712898 2.450060 5.664091 2.449007 7.015661 7.068517 7.717705 5.850723 1.414121 6.849366 1.414770 8.003589 7.855391 0.000000 9.577772 4.758138 5.607149 5.745087 5.737401 2.854039 5.999119 6.701500 5.608330 2.448958 7.043872 2.449568 7.110787 7.717965 5.698729 6.809829 1.414405 8.033070 1.414259 7.878713 7.933893 0.000000 5.086874 3.045084 4.613301 2.191494 3.533513 3.524164 1.097461 3.442420 3.642158 4.618961 4.569713 3.620493 2.161463 3.925522 5.859815 4.720954 5.546776 5.471683 4.743537 3.415425 5.536625 5.600688 0.000000 5.104209 2.983159 2.446011 2.173524 4.376571 4.344661 3.431030 1.095339 5.629615 5.567573 4.576548 4.585504 3.926234 2.176892 3.748532 6.763267 6.705431 5.914504 5.914858 3.424885 6.886164 6.855039 4.348822 0.000000 8.319126 3.068468 4.597587 4.146179 2.187185 3.023127 4.110311 5.505651 1.097454 2.978539 3.443017 4.047395 5.428837 6.558156 5.136609 2.172155 3.969089 3.922286 4.822108 6.503641 3.438672 4.792287 3.344100 5.907416 0.000000 9.516133 3.029604 3.762213 4.807145 3.063888 2.188579 5.417742 5.863071 3.024416 1.097618 4.121917 3.442237 6.820388 7.182340 3.570773 4.054065 2.170577 4.925533 3.920642 7.570496 4.900087 3.437423 5.027008 5.825544 2.756077 0.000000 7.783432 2.971700 2.779249 3.805273 2.181770 4.689433 4.740762 4.183501 3.438783 5.152932 1.097460 5.859634 5.779038 5.326457 3.308360 3.921289 6.561152 2.176868 7.130603 6.007476 3.441731 7.432621 4.964577 3.952900 4.352888 4.642152 0.000000 6.209124 3.020424 3.955149 2.880246 4.671523 2.184989 3.137419 3.605133 5.105405 3.440723 5.849182 1.097037 4.006489 4.385382 4.862484 6.506705 3.921225 7.105740 2.172359 4.535883 7.388493 3.438689 3.258244 4.013052 4.584002 4.356324 5.949659 0.000000 3.027525 5.090849 6.290030 3.461867 5.734064 5.713242 2.184676 3.924719 5.985006 6.956331 6.459712 5.414994 1.093823 3.452079 7.699590 6.882478 7.781969 7.302812 6.436434 2.181804 7.494108 7.556037 2.490799 5.020053 5.785178 7.452552 6.620736 4.642505 0.000000 3.029575 5.069533 4.941627 3.460054 6.303800 6.269608 3.922199 2.184406 7.380482 7.637685 6.478287 6.117433 3.451870 1.093942 6.261954 8.430208 8.664640 7.653275 7.357587 2.180635 8.553365 8.544537 5.019424 2.514804 7.577394 8.031859 5.913026 5.212423 4.353802 0.000000 9.098639 3.128339 2.130041 4.629698 4.115975 3.210666 5.861745 4.916266 5.070713 3.282820 4.542134 4.084163 7.056927 6.285978 1.108437 6.161565 4.189678 5.730338 4.846567 7.213758 6.446037 4.892927 6.079225 4.304452 5.229275 3.196823 4.271122 4.549127 8.001487 6.770470 0.000000 8.939200 3.720873 2.070596 4.856513 4.519997 4.552333 6.240026 4.728965 5.757219 4.875976 4.420300 5.411842 7.275094 6.016255 1.102694 6.692223 5.930580 5.578887 6.381469 7.156951 6.617943 6.609724 6.677912 3.849529 6.193281 4.650424 3.750252 5.602361 8.309283 6.282219 1.800522 0.000000 9.285076 3.107890 2.134149 4.726433 3.258155 3.890730 5.935019 5.086166 4.313985 3.873868 3.202414 5.099823 7.169773 6.477670 1.109568 5.116546 5.054429 4.216563 6.048526 7.377555 5.077321 6.031376 6.098657 4.500905 4.827418 3.318908 2.898233 5.530494 8.098477 6.992542 1.804719 1.800981 0.000000 9.885008 5.107345 6.355558 6.100859 3.456196 5.436302 5.976764 7.355372 2.178630 5.137252 3.919886 6.539400 7.125744 8.325877 6.708894 1.096053 6.019486 3.441444 7.252579 8.205064 2.180279 7.026344 5.205253 7.722355 2.495705 4.527766 5.017337 7.052752 7.335420 9.306999 6.998079 7.672824 6.054124 0.000000 10.956334 5.083945 5.801591 6.583926 5.446857 3.459108 6.982371 7.633417 5.118768 2.178171 6.599483 3.920258 8.283838 8.844576 5.488768 6.037797 1.096021 7.334023 3.441033 9.110827 7.090256 2.180587 6.473548 7.649664 4.448634 2.494109 7.118874 5.017244 8.773393 9.693179 4.707323 6.458206 5.442725 6.161958 0.000000 9.455180 5.056244 5.200124 5.886016 3.457069 6.514798 6.438771 6.438925 3.920936 6.637579 2.177917 7.796589 7.410091 7.409668 5.439227 3.441180 7.968298 1.096022 8.957757 7.832986 2.180630 9.035689 6.378866 6.365218 5.018307 5.866359 2.504318 8.014768 8.024824 8.025821 6.314343 5.882557 4.662011 4.348523 8.293469 0.000000 8.252658 5.079905 5.934082 5.344596 6.485875 3.457285 5.407509 6.079885 6.560114 3.919042 7.794039 2.177610 6.177672 6.779276 6.410521 7.888868 3.440954 8.941593 1.095930 6.805996 8.985393 2.180352 5.216611 6.386350 5.754572 5.016570 8.033351 2.496351 6.554861 7.532443 5.719335 7.181760 7.017221 8.188500 4.348461 9.926970 0.000000 10.393689 5.853390 6.592554 6.788441 3.947500 6.805143 6.937992 7.735548 3.443785 6.637887 3.442737 8.068585 7.978212 8.686507 6.834647 2.180898 7.757864 2.181549 9.012924 8.777069 1.096103 8.878017 6.477581 7.912635 4.342431 5.827781 4.347090 8.456381 8.332332 9.504135 7.439403 7.557292 5.995082 2.512926 7.907213 2.513341 9.996435 0.000000 10.440473 5.854098 6.658222 6.797643 6.791255 3.950135 6.986621 7.728492 6.574662 3.442829 8.098258 3.443273 8.035911 8.694554 6.666065 7.709642 2.181281 9.043646 2.181162 8.813421 8.874455 1.096097 6.554886 7.881682 5.709769 4.341219 8.505696 4.342785 8.414439 9.501570 5.789153 7.539756 6.990863 7.829666 2.513515 10.051345 2.513299 9.779102 0.000000 C19H17BrOSi 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 0 352.19219999999973 AuxInfo=1/0/N:15,21,22,16,18,17,19,9,11,10,12,13,14,7,8,20,5,6,4,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39BrSiOC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s6;s5;s6;s7;s8;s3;s9;s10;s11;s12;s1s13s14;s16s18;s17s19;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2727656 0.1106299 0.0926425 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= 14365 NPrTT= 71750 LenC2= 12903 LenP2D= 40061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 263 RedAO= T EigKep= 9.21D-04 NBF= 263 NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263 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= 253 253 253 253 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1110.72726779589 -1110.82480777085 -0.097539974961 -1111.04585398844 -0.221046217584 -1111.05863158270 -0.012777594263 -1111.08251324746 -0.023881664757 -1111.08367586645 -0.001162618999 -1111.08376467978 -0.000088813329 -1111.08378661100 -0.000021931213 -1111.08378793928 -0.000001328279 -1111.08378814497 -0.000000205695 -1111.08378815573 -0.000000010760 -1111.08378815676 -0.000000001027 -1111.08378815683 -0.000000000074 -1111.08378815678 0.000000000050 -1111.08378816 14 1.096879923730e+03 -6.086929057543e+03 2.132246570079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=612047149. IVT= 229723 IEndB= 229723 NGot= 939524096 MDV= 336676688 LenX= 336676688 LenY= 336607078 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= 34716 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523439 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=611829207. 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= 34716 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 118 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.06D+02 8.46D+00. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 9.77D+01 1.88D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 7.44D-01 1.80D-01. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 5.77D-04 3.84D-03. 92 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.02D-07 4.70D-05. 14 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.05D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.81D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 578 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.885 9.435 234.389 15.604 -13.508 193.703 504.642 26.413 395.365 45.885 -44.056 391.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4395.900S 2018-04-18T14:27:15.000+02:00 -65.47767 -18.74957 -9.96406 -9.93745 -9.92101 -9.92007 -9.91918 -9.91621 -9.91537 -9.91423 -9.91385 -9.91361 -9.91348 -9.91321 -9.91266 -9.91182 -9.91126 -9.91059 -9.90661 -9.90640 -9.90396 -5.09682 -3.50933 -3.50633 -3.50608 -0.90011 -0.79706 -0.77955 -0.77633 -0.74482 -0.68726 -0.68478 -0.68086 -0.67799 -0.67423 -0.66595 -0.61396 -0.55900 -0.55508 -0.55076 -0.54665 -0.53991 -0.53675 -0.49173 -0.46640 -0.46400 -0.44041 -0.42011 -0.40979 -0.40949 -0.40652 -0.40472 -0.40205 -0.38937 -0.38811 -0.38595 -0.37975 -0.37651 -0.37453 -0.35786 -0.35191 -0.34352 -0.33170 -0.32926 -0.31931 -0.31441 -0.30672 -0.30390 -0.28620 -0.28004 -0.26951 -0.25246 -0.24879 -0.23821 -0.23523 -0.23318 -0.23098 -0.23053 -0.22020 -0.21726 -0.06217 -0.05736 -0.05241 -0.04693 -0.04583 -0.04455 -0.03969 0.03415 0.04642 0.05040 0.05281 0.06019 0.06575 0.07696 0.08394 0.09569 0.09693 0.10318 0.11477 0.11803 0.12286 0.12861 0.12991 0.13508 0.13765 0.13864 0.14875 0.15289 0.15769 0.16268 0.16449 0.16732 0.17926 0.18642 0.19031 0.20092 0.20855 0.21083 0.21693 0.21847 0.23080 0.23908 0.24347 0.25203 0.25381 0.25874 0.26370 0.26904 0.27952 0.28180 0.28880 0.29386 0.29593 0.30281 0.30880 0.32043 0.33166 0.33632 0.33795 0.34865 0.35246 0.35320 0.35767 0.36053 0.36298 0.36781 0.37023 0.37440 0.37593 0.38440 0.38837 0.39636 0.40004 0.40187 0.40264 0.40993 0.41306 0.41525 0.42274 0.43008 0.43310 0.43632 0.43850 0.44057 0.44801 0.44898 0.45219 0.46208 0.46440 0.46762 0.49031 0.50100 0.50821 0.52048 0.52292 0.54150 0.55505 0.56833 0.58031 0.59461 0.60365 0.60896 0.61730 0.62579 0.62716 0.63370 0.65864 0.67028 0.68148 0.68490 0.71276 0.71820 0.72405 0.74191 0.75253 0.76212 0.78195 0.82013 0.83411 0.86350 0.87831 0.89039 0.89532 0.91085 0.91827 0.91954 0.93335 0.94686 0.95580 0.96668 0.97826 0.98301 0.98761 1.01154 1.03160 1.04260 1.04744 1.06179 1.07923 1.08818 1.09976 1.12481 1.13573 1.15775 1.17527 1.18385 1.20371 1.26134 1.26465 1.27807 1.32861 1.34801 1.37108 1.45872 1.49668 1.51118 1.67619 5.06117 5.17169 5.18600 5.67643 7.49000 22.32339 22.33645 22.35673 22.51081 22.52812 22.54002 22.54881 22.55499 22.55734 22.57173 22.63804 22.65251 22.66281 22.67758 22.68017 22.69058 22.77279 22.77575 22.77838 41.53866 143.05188 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 Br Si O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.000556 1.491687 -0.587005 -0.231647 -0.204082 -0.218307 -0.279307 -0.291502 -0.319588 -0.323637 -0.300964 -0.304576 -0.195882 -0.188512 -0.496322 -0.241839 -0.245689 -0.236791 -0.236011 -0.206639 -0.229409 -0.229441 0.237402 0.285417 0.247884 0.247833 0.254122 0.250049 0.251808 0.251059 0.223869 0.229083 0.212781 0.229592 0.231015 0.229379 0.231309 0.230604 0.231702 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Si O C C C C C C C C C C C C C C C C C C C 0.000556 1.491687 -0.587005 -0.231647 -0.204082 -0.218307 -0.041905 -0.006084 -0.071705 -0.075804 -0.046843 -0.054527 0.055926 0.062547 0.169411 -0.012247 -0.014675 -0.007412 -0.004702 -0.206639 0.001196 0.002260 0.00000 -1.53558104e+00 1.53540265e-01 -2.08747648e-01 3.01884869e+02 9.43508383e+00 2.34389492e+02 1.56035695e+01 -1.35081451e+01 1.93702715e+02 -7.8374 -5.4025 -2.2039 -0.0010 0.0007 0.0013 15.8367 21.7467 27.7788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6607 21.7002 27.7033 40.2633 43.7715 54.5875 64.3823 82.1662 97.7937 119.1532 147.9917 158.2819 169.9690 186.7637 221.3311 233.3177 248.8246 277.8756 292.3922 338.0597 356.7073 391.9698 396.7694 398.3987 454.1136 455.4869 482.0027 517.8589 538.9446 614.1684 615.9311 619.3402 649.6000 695.8469 698.7553 708.0933 710.4052 715.7140 717.2780 750.5080 753.3652 819.6074 844.9799 863.7754 868.6200 930.5725 935.7580 955.7153 983.6831 986.8426 987.3936 987.8987 988.6091 993.6027 1001.7077 1003.0263 1022.3063 1024.0744 1037.3091 1054.9313 1073.8610 1077.6283 1096.6322 1102.6842 1105.3483 1108.3553 1124.3556 1147.0898 1173.6441 1174.7426 1191.6588 1195.6870 1200.3038 1293.7674 1310.3088 1315.5737 1343.3753 1365.6228 1367.2887 1374.3054 1418.4068 1421.0436 1442.9514 1459.1558 1469.6889 1470.9454 1473.1427 1474.6568 1563.2017 1574.8924 1576.0744 1577.4801 1597.3818 1597.6390 2941.5856 3025.4344 3083.2928 3111.9531 3114.4068 3116.5650 3118.3722 3119.3483 3129.9525 3130.8257 3142.5166 3143.4165 3144.9572 3159.8444 3160.4004 3165.6122 3169.4974 3.7352 6.2985 4.3257 5.3281 5.0872 3.6807 3.6024 4.0433 6.4483 1.2712 2.9304 4.7230 8.5807 5.0674 5.5824 5.2582 5.5509 6.4096 4.8050 6.2424 6.7954 2.7694 2.8473 2.8334 6.2841 3.9866 3.8079 4.4551 7.8643 6.4940 6.4686 7.1104 7.6185 6.9285 6.0319 1.9422 2.0149 4.0427 4.8259 1.7128 1.8983 1.3953 1.2693 1.2451 1.2422 1.3485 1.3376 1.3380 1.4583 2.5779 2.2579 2.2953 1.8183 5.8910 1.3123 1.3106 3.1909 2.9081 6.9174 3.4810 1.7123 1.7104 2.6103 1.5156 2.8483 2.7005 1.2599 1.3608 1.0570 1.0575 1.1276 1.1288 1.1305 1.2479 1.4427 1.4231 4.2663 4.7484 5.2134 3.6067 2.1270 2.1364 1.1258 2.1332 2.0150 1.8785 1.0890 1.0556 7.3340 5.8395 5.5111 5.5776 5.7764 5.7601 1.0325 1.1030 1.0999 1.0872 1.0862 1.0875 1.0893 1.0872 1.0909 1.0911 1.0957 1.0957 1.0892 1.1014 1.1015 1.0949 1.0965 0.0005 0.0017 0.0020 0.0051 0.0057 0.0065 0.0088 0.0161 0.0363 0.0106 0.0378 0.0697 0.1461 0.1041 0.1611 0.1686 0.2025 0.2916 0.2420 0.4203 0.5094 0.2507 0.2641 0.2650 0.7635 0.4873 0.5212 0.7039 1.3459 1.4432 1.4458 1.6070 1.8941 1.9766 1.7352 0.5738 0.5991 1.2201 1.4629 0.5684 0.6348 0.5522 0.5340 0.5473 0.5522 0.6880 0.6901 0.7200 0.8314 1.4792 1.2970 1.3198 1.0470 3.4266 0.7758 0.7769 1.9649 1.7969 4.3854 2.2825 1.1634 1.1703 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