Gaussian 09 GINC-KIMIK2110 CBGUSER 000124459 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.22109999999975 0 1 AuxInfo=1/0/N:27,24,26,22,16,23,15,21,14,20,18,9,8,19,12,17,25,7,11,10,13,4,1,3,6,2,5/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.1,25.1,26.1/rA:47O1O1OOOO1CC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s2s10s11;s8;s12;s9;s3s10;s14;s4s11;s17s18;s15;s16;s19s22;s18;s5s6s21;s5;s26;s7;s14;s15;s15;s16;s20;s21;s21;s22;s23;s24;s24;s24;s3;s4;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25813.inp" -scrdir="/scratch/" chk=000124459.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000124459 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 16 16 16 16 16 16 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 15 16 16 17 18 18 19 20 21 21 21 22 22 23 24 24 24 26 26 26 27 27 27 12 13 17 41 19 42 25 26 25 8 9 12 28 10 14 11 16 13 17 13 19 15 18 29 21 30 31 22 32 20 20 24 23 33 25 34 35 23 36 37 38 39 40 27 43 44 45 46 47 1.2299 1.2245 1.3635 0.9723 1.3635 0.9692 1.3665 1.4312 1.2232 1.5107 1.5109 1.5029 1.099 1.4002 1.405 1.4002 1.4051 1.4784 1.4007 1.4784 1.4007 1.5207 1.3952 1.0879 1.5261 1.0957 1.0959 1.3952 1.0872 1.3941 1.3922 1.4913 1.3941 1.0877 1.5137 1.0963 1.0961 1.392 1.086 1.0869 1.0946 1.0954 1.0953 1.5139 1.0957 1.0957 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 17 19 25 8 8 8 9 9 12 7 7 10 7 7 11 8 8 13 9 9 13 1 1 7 2 2 10 8 8 18 12 12 12 21 21 30 9 9 22 3 3 10 14 14 20 4 4 11 17 17 18 15 15 15 25 25 34 16 16 23 19 19 22 18 18 18 38 38 39 5 5 6 5 5 5 27 27 43 26 26 26 45 45 46 3 4 5 7 7 7 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 41 42 26 9 12 28 12 28 28 10 14 14 11 16 16 13 17 17 13 19 19 7 15 15 10 11 11 18 29 29 21 30 31 30 31 31 22 32 32 10 20 20 20 24 24 11 23 23 18 33 33 25 34 35 34 35 35 23 36 36 22 37 37 38 39 40 39 40 40 6 21 21 27 43 44 43 44 44 45 46 47 46 47 47 109.6612 110.6364 115.4993 114.6304 109.6482 106.6243 109.7267 106.6537 109.3803 121.8544 119.5129 118.6062 121.8458 119.5314 118.5974 119.9288 120.6246 119.4384 119.9325 120.6329 119.4263 120.9607 122.9877 116.0501 120.4269 120.4259 119.14 120.8109 119.6312 119.5573 113.3658 108.1726 108.0995 109.7414 109.4143 107.8908 120.8082 120.3282 118.8633 122.899 117.1258 119.9677 119.9741 119.9887 120.0368 122.9206 117.1108 119.9625 120.0149 120.3035 119.6814 112.7354 109.5561 109.606 108.1404 108.2296 108.4716 119.9796 119.9756 120.0445 120.0178 120.4491 119.5326 110.0675 111.1855 111.1467 108.6902 108.6855 106.9628 125.8526 108.8278 125.3181 109.0055 109.4643 109.4674 109.7435 109.7491 109.3967 110.9498 110.6035 110.6074 108.8472 108.8434 106.876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 41 41 42 42 26 26 25 25 25 9 9 12 12 28 28 8 8 12 12 28 28 8 8 9 9 28 28 7 7 14 14 7 7 10 10 7 7 16 16 7 7 11 11 8 8 17 17 8 8 13 13 9 9 19 19 9 9 13 13 1 1 1 7 7 7 8 8 29 29 12 12 12 30 30 30 31 31 31 9 9 32 32 3 3 10 10 14 14 24 24 14 14 14 20 20 20 4 4 11 11 15 15 34 34 35 35 16 16 36 36 5 5 5 43 43 43 44 44 44 3 3 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 26 17 17 19 19 25 25 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 19 19 19 19 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 23 23 23 23 25 25 25 25 25 25 23 23 23 23 27 27 27 27 27 27 27 27 27 10 20 11 23 6 21 27 43 44 10 14 10 14 10 14 11 16 11 16 11 16 1 15 1 15 1 15 13 17 13 17 18 29 18 29 13 19 13 19 22 32 22 32 2 11 2 11 3 20 3 20 2 10 2 10 4 23 4 23 21 30 31 21 30 31 20 24 20 24 25 34 35 25 34 35 25 34 35 23 36 23 36 18 33 18 33 17 33 17 33 38 39 40 38 39 40 22 37 22 37 5 6 5 6 5 6 19 37 19 37 45 46 47 45 46 47 45 46 47 179.7226 0.719 -5.4982 173.6004 0.0069 179.5812 179.9936 -59.9618 59.9404 -15.5706 166.3286 108.3446 -69.7562 -133.34 48.5592 15.5639 -166.2958 -108.3095 69.8308 133.3166 -48.543 -62.9672 116.589 63.7698 -116.6741 -179.5585 -0.0023 3.3738 -177.6758 -178.5088 0.4416 177.9647 -1.7513 -0.1978 -179.9138 -3.3617 177.6932 178.4812 -0.4639 -177.9829 1.8132 0.2179 -179.986 -169.1918 9.8365 11.8453 -169.1264 -179.3117 -0.3353 -0.3562 178.6202 169.1864 -9.8419 -11.8557 169.116 179.425 0.3512 0.4745 -178.5993 -4.4057 117.5378 -125.882 176.0481 -62.0084 54.5718 -0.1544 -179.9141 179.5618 -0.1979 -178.2802 -57.8099 61.1014 60.6555 -178.8741 -59.9628 -57.5439 62.9265 -178.1622 0.1432 179.9644 -179.6559 0.1653 179.0103 -0.8298 -0.024 -179.8642 0.2665 -179.8924 -179.974 -0.1329 89.653 -149.851 -30.8118 -90.1065 30.3895 149.4287 -179.1092 0.6103 0.0174 179.7368 179.4019 -1.0209 58.1232 -122.2996 -59.195 120.3822 -0.2622 -179.9842 179.9167 0.1948 179.9982 -59.1056 59.1043 60.1262 -178.9776 -60.7677 -60.1226 60.7735 178.9834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 105738 LenC2= 16346 LenP2D= 50177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.36D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00125 0.00197 0.00244 0.00363 0.00479 0.00581 0.00618 0.01254 0.01391 0.01573 0.01617 0.01676 0.01802 0.01834 0.02001 0.02072 0.02087 0.02096 0.02110 0.02119 0.02153 0.02169 0.02171 0.02178 0.02180 0.02214 0.02277 0.02485 0.03243 0.03841 0.04046 0.04468 0.04749 0.05191 0.05238 0.05355 0.05521 0.05676 0.05815 0.06624 0.07015 0.07060 0.07305 0.09326 0.09417 0.09637 0.11019 0.13020 0.13090 0.13589 0.14957 0.15433 0.15809 0.15827 0.15982 0.15992 0.15998 0.16001 0.16004 0.16011 0.16014 0.16074 0.16274 0.16691 0.19012 0.20980 0.21878 0.21982 0.22120 0.22328 0.22720 0.23474 0.23546 0.23642 0.24121 0.24463 0.24845 0.24975 0.25025 0.25168 0.25244 0.25615 0.26226 0.27106 0.29573 0.30092 0.30325 0.30456 0.30511 0.30877 0.31361 0.32020 0.33207 0.33474 0.33778 0.34021 0.34058 0.34139 0.34145 0.34160 0.34171 0.34183 0.34250 0.34266 0.34313 0.34390 0.34647 0.35028 0.35095 0.35159 0.35236 0.35348 0.35514 0.37761 0.39314 0.41195 0.42033 0.42802 0.44323 0.45013 0.45719 0.45851 0.45951 0.46378 0.46753 0.49126 0.51166 0.52125 0.52847 0.60530 0.77173 0.84455 0.90554 0.92500 RFO step: Lambda=-1.94727703D-09. 1 2 0.00036598 0.00000025 0.00000024 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.36691 2.44785 2.63237 1.87499 2.59252 1.97235 2.63015 2.83195 2.37225 2.86815 2.87279 2.98082 2.08795 2.70114 2.66097 2.69044 2.66063 2.79859 2.70521 2.79167 2.72406 2.87867 2.67872 2.07257 2.90402 2.10018 2.09187 2.68351 2.07088 2.67704 2.66553 2.86544 2.68190 2.07663 2.87052 2.08412 2.09430 2.65474 2.07046 2.06646 2.09194 2.08459 2.08767 2.88126 2.08824 2.08803 2.08864 2.08497 2.08485 1.92207 1.85360 2.02967 2.00287 1.90166 1.91994 1.84726 1.91793 1.86820 2.09784 2.06783 2.11509 2.06196 2.11600 2.10111 2.08669 2.04861 2.14662 2.12431 2.08006 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0.00007 0.00007 0.00008 0.00006 0.00007 0.00004 0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00008 0.00007 0.00005 0.00005 -0.00005 0.00002 -0.00002 0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00012 -0.00005 -0.00016 -0.00024 -0.00027 -0.00025 -0.00024 -0.00026 -0.00024 -0.00026 -0.00028 -0.00026 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 -0.00005 0.00003 0.00004 0.00014 0.00015 -0.00146 -0.00140 -0.00146 -0.00157 -0.00151 -0.00157 -0.00002 -0.00001 -0.00001 -0.00001 0.00010 0.00010 0.00012 0.00012 0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00005 0.00011 0.00010 0.00010 0.00001 0.00000 0.00001 2.36690 2.44783 2.63236 1.87499 2.59252 1.97230 2.63013 2.83206 2.37225 2.86814 2.87280 2.98084 2.08795 2.70114 2.66097 2.69044 2.66063 2.79860 2.70521 2.79168 2.72406 2.87868 2.67872 2.07257 2.90402 2.10018 2.09187 2.68350 2.07088 2.67705 2.66553 2.86545 2.68190 2.07664 2.87053 2.08413 2.09430 2.65474 2.07046 2.06646 2.09193 2.08459 2.08769 2.88125 2.08824 2.08802 2.08864 2.08497 2.08484 1.92208 1.85362 2.02965 2.00286 1.90169 1.91995 1.84723 1.91793 1.86820 2.09783 2.06783 2.11509 2.06195 2.11600 2.10112 2.08670 2.04861 2.14661 2.12431 2.08006 2.07754 2.11593 2.15040 2.01686 2.13653 2.07536 2.06878 2.11509 2.08498 2.08310 1.98072 1.88200 1.90280 1.90924 1.94737 1.83494 2.09092 2.09765 2.09456 2.08169 2.09473 2.10667 2.06227 2.10868 2.11215 2.11842 2.07220 2.09256 2.11861 2.08005 2.08452 1.94966 1.95673 1.90431 1.91371 1.89200 1.84333 2.11176 2.08783 2.08356 2.08915 2.06586 2.12817 1.93385 1.95167 1.94247 1.87729 1.86871 1.88643 2.15083 1.93443 2.19769 1.86227 1.88795 1.88837 1.96665 1.96772 1.88785 1.91577 1.93691 1.93613 1.89121 1.89119 1.89140 3.12262 -0.00379 0.02184 -3.12348 -0.02921 3.09047 3.14080 -1.02218 1.01908 -0.47548 2.74007 1.59163 -1.47601 -2.64860 0.56694 0.49621 -2.74240 -1.60130 1.44327 2.67041 -0.56821 -0.81399 2.32570 1.34841 -1.79509 -2.88957 0.25011 0.13595 -3.05810 -3.08163 0.00750 3.05751 -0.07891 -0.00936 3.13740 -0.18904 3.00728 3.04872 -0.03815 -3.03289 0.11967 0.00952 -3.12110 -3.02425 0.19439 0.17288 -2.89167 -3.12839 -0.00208 -0.04120 3.08511 3.04865 -0.16723 -0.14759 2.91971 -3.10734 0.03803 0.08750 -3.05032 -0.18165 1.93606 -2.36374 2.96190 -1.20359 0.77981 0.00538 -3.12272 -3.14138 0.01371 2.72649 -1.40068 0.63493 0.62411 2.78013 -1.46745 -1.39875 0.75727 2.79287 0.02016 -3.12958 -3.13238 0.00106 3.12454 -0.01448 -0.00165 -3.14067 0.00008 3.13909 3.12814 -0.01603 1.30482 -2.88422 -0.77244 -1.82289 0.27126 2.38304 3.13604 -0.00578 -0.00923 3.13213 2.77930 -0.38493 0.59915 -2.56507 -1.40510 1.71386 -0.02007 3.12176 3.12965 -0.01170 3.13756 -1.05561 1.04806 1.06807 -3.12509 -1.02142 -1.07502 1.01500 3.11867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000002 0.003201 0.000366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.992317e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 15 16 16 17 18 18 19 20 21 21 21 22 22 23 24 24 24 26 26 26 27 27 27 12 13 17 41 19 42 25 26 25 8 9 12 28 10 14 11 16 13 17 13 19 15 18 29 21 30 31 22 32 20 20 24 23 33 25 34 35 23 36 37 38 39 40 27 43 44 45 46 47 1.2525 1.2953 1.393 0.9922 1.3719 1.0437 1.3918 1.4986 1.2553 1.5178 1.5202 1.5774 1.1049 1.4294 1.4081 1.4237 1.4079 1.4809 1.4315 1.4773 1.4415 1.5233 1.4175 1.0968 1.5367 1.1114 1.107 1.42 1.0959 1.4166 1.4105 1.5163 1.4192 1.0989 1.519 1.1029 1.1083 1.4048 1.0956 1.0935 1.107 1.1031 1.1047 1.5247 1.1051 1.1049 1.1053 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 17 19 25 8 8 8 9 9 12 7 7 10 7 7 11 8 8 13 9 9 13 1 1 7 2 2 10 8 8 18 12 12 12 21 21 30 9 9 22 3 3 10 14 14 20 4 4 11 17 17 18 15 15 15 25 25 34 16 16 23 19 19 22 18 18 18 38 38 39 5 5 6 5 5 5 27 27 43 26 26 26 45 45 46 3 4 5 7 7 7 7 7 7 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119.6994 118.3649 121.9357 110.799 111.8236 111.2975 107.5588 107.0697 108.0857 123.2326 110.8353 125.9188 106.7018 108.1743 108.1976 112.6793 112.7404 108.1638 109.7654 110.9773 110.9317 108.3587 108.3573 108.3689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 41 41 42 42 26 26 25 25 25 9 9 12 12 28 28 8 8 12 12 28 28 8 8 9 9 28 28 7 7 14 14 7 7 10 10 7 7 16 16 7 7 11 11 8 8 17 17 8 8 13 13 9 9 19 19 9 9 13 13 1 1 1 7 7 7 8 8 29 29 12 12 12 30 30 30 31 31 31 9 9 32 32 3 3 10 10 14 14 24 24 14 14 14 20 20 20 4 4 11 11 15 15 34 34 35 35 16 16 36 36 5 5 5 43 43 43 44 44 3 3 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 17 17 19 19 25 25 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 19 19 19 19 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 23 23 23 23 25 25 25 25 25 25 23 23 23 23 27 27 27 27 27 27 27 27 10 20 11 23 6 21 27 43 44 10 14 10 14 10 14 11 16 11 16 11 16 1 15 1 15 1 15 13 17 13 17 18 29 18 29 13 19 13 19 22 32 22 32 2 11 2 11 3 20 3 20 2 10 2 10 4 23 4 23 21 30 31 21 30 31 20 24 20 24 25 34 35 25 34 35 25 34 35 23 36 23 36 18 33 18 33 17 33 17 33 38 39 40 38 39 40 22 37 22 37 5 6 5 6 5 6 19 37 19 37 45 46 47 45 46 47 45 46 178.907 -0.2196 1.2496 -178.9646 -1.6746 177.0695 179.9676 -58.5529 58.4025 -27.2407 156.9966 91.1974 -84.5653 -151.7515 32.4859 28.4276 -157.1312 -91.7508 82.6904 152.9989 -32.5598 -46.6423 133.2477 77.2547 -102.8553 -165.5626 14.3274 7.7908 -175.2159 -176.5632 0.4301 175.1826 -4.5233 -0.5364 179.7577 -10.8305 172.3053 174.679 -2.1852 -173.7723 6.8563 0.5452 -178.8262 -173.2811 11.1333 9.9024 -165.6832 -179.2407 -0.1202 -2.3591 176.7614 174.678 -9.5788 -8.4534 167.2897 -178.0386 2.1781 5.0123 -174.7709 -10.4067 110.9293 -135.4314 169.7057 -68.9583 44.681 0.3087 -178.9116 -179.9851 0.7946 156.2303 -80.2377 36.3929 35.7726 159.3046 -84.0648 -80.1277 43.4043 160.0349 1.155 -179.312 -179.4725 0.0606 179.0214 -0.8305 -0.0926 -179.9444 0.0028 179.8543 179.2215 -0.927 74.844 -165.1733 -44.1742 -104.3539 15.6287 136.6278 179.683 -0.3306 -0.528 179.4584 159.2362 -22.0609 34.3223 -146.9747 -80.5128 98.1902 -1.1501 178.8641 179.3158 -0.6701 179.7659 -60.4842 60.0467 61.1901 -179.06 -58.5291 -61.5948 58.1551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:27,24,26,22,16,23,15,21,14,20,18,9,8,19,12,17,25,7,11,10,13,4,1,3,6,2,5/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.1,25.1,26.1/rA:47O1O1OOOO1CC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s2s10s11;s8;s12;s9;s3s10;s14;s4s11;s17s18;s15;s16;s19s22;s18;s5s6s21;s5;s26;s7;s14;s15;s15;s16;s20;s21;s21;s22;s23;s24;s24;s24;s3;s4;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687101 0.000000 5.623708 2.574331 0.000000 5.631485 2.574223 5.061560 0.000000 5.041025 9.693478 10.370474 10.256914 0.000000 5.048580 9.268639 9.833206 9.794052 2.306887 0.000000 2.381828 4.145240 4.972586 4.972862 6.225798 5.284981 0.000000 2.959908 3.595643 3.697295 5.152119 7.115053 6.242896 1.510736 0.000000 2.967887 3.595673 5.151928 3.697495 7.032212 6.211977 1.510945 2.543210 0.000000 3.585236 2.349195 2.428138 4.336133 8.246679 7.556625 2.544767 1.400239 2.906019 0.000000 3.591879 2.349202 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6.228820 2.413206 0.000000 4.654564 2.801356 5.187604 1.363501 9.066182 8.500029 3.829619 4.302246 2.433351 3.818587 1.400671 4.639815 2.486449 5.698496 5.890819 2.786620 4.950039 6.509022 0.000000 5.122361 4.192725 2.352889 6.542016 9.145812 8.415346 4.320401 2.810422 5.159454 2.420030 4.962286 4.998932 3.768152 2.413654 6.004937 6.524573 1.394133 1.392188 6.195252 0.000000 2.821360 7.392599 8.116569 8.058180 2.343847 2.434828 3.914176 4.821889 4.772774 5.929715 5.889773 2.545992 6.366750 4.958882 1.526056 4.865395 6.942039 6.132202 6.875904 7.026702 0.000000 4.730086 4.996360 7.111203 3.633916 7.941894 7.192982 3.810187 4.970282 2.434890 5.158126 2.790019 4.369295 4.268160 6.228674 5.094113 1.395172 6.508990 7.382557 2.413064 7.502085 6.020431 0.000000 5.136135 4.192419 6.541353 2.352659 8.959082 8.349293 4.320598 5.159253 2.810392 4.962075 2.419858 5.001169 3.767921 6.524341 6.008648 2.413557 6.195178 7.502037 1.394067 7.360989 6.929502 1.392049 0.000000 5.796810 6.461845 4.850052 8.599100 8.482625 7.542598 5.017140 3.797704 6.305187 4.281482 6.612605 5.400256 5.759582 2.500082 5.810605 7.481425 3.779396 1.491254 7.974354 2.498088 6.726536 8.704057 8.919734 0.000000 4.324941 8.821216 9.466487 9.395387 1.366504 1.223240 5.093547 6.031337 5.975459 7.247466 7.200935 3.893634 7.748635 5.980638 2.530917 5.870127 8.234126 7.142450 8.154691 8.185197 1.513674 7.005588 8.066234 7.518714 0.000000 6.443667 11.067459 11.694876 11.577419 1.431249 2.715773 7.453087 8.356397 8.274106 9.549535 9.477460 6.198052 10.039681 8.212403 4.893853 8.047837 10.479124 9.275345 10.351541 10.352294 3.678246 9.059564 10.159812 9.464747 2.366381 0.000000 7.301411 11.982950 12.643165 12.490166 2.398227 4.205250 8.621963 9.484690 9.382674 10.593830 10.502409 7.265322 11.031942 9.370892 6.106306 9.167785 11.486598 10.368540 11.322677 11.380476 4.724655 10.096492 11.133741 10.549296 3.662464 1.513868 0.000000 3.259658 5.004487 5.663501 5.664320 6.238570 4.912614 1.099007 2.107167 2.107735 3.289010 3.289310 2.136012 3.780231 2.690038 2.556683 2.690988 4.463062 4.037699 4.463535 4.758070 4.066189 4.038553 4.758695 5.058482 4.979294 7.331113 8.620635 0.000000 3.821572 5.714079 5.236545 7.270570 6.387255 5.214008 2.712532 2.160776 4.177293 3.399945 4.936791 3.040371 4.649489 1.087894 3.258961 5.125402 3.874501 2.151200 6.315698 3.396424 4.428710 6.459843 6.966213 2.699425 5.244082 7.425087 8.648986 2.559057 0.000000 3.090733 6.762298 7.073846 7.705452 4.030930 2.803510 2.819565 3.494165 4.110913 4.840588 5.304081 2.133653 5.608066 3.296959 1.095735 4.481016 5.762126 4.540662 6.506389 5.636119 2.158497 5.851369 6.733884 5.045540 2.785256 5.067104 6.357780 2.572172 2.526954 0.000000 3.132755 6.741967 7.655733 7.074320 4.004009 2.768781 2.762911 4.043430 3.470751 5.252373 4.824250 2.132851 5.579101 4.393749 1.095931 3.295835 6.447990 5.766557 5.762162 6.661106 2.154472 4.557050 5.649655 6.528124 2.756063 5.035420 6.328600 2.474099 3.857063 1.771866 0.000000 3.844911 5.719199 7.278692 5.235549 6.211646 5.149340 2.725123 4.188975 2.167712 4.946433 3.403875 3.055522 4.655950 5.137985 3.275874 1.087219 6.325616 6.472191 3.873678 6.977566 4.332992 2.143126 3.390877 7.585543 5.125404 7.248080 8.433128 2.572303 5.038782 3.969700 2.535806 0.000000 6.102561 4.863713 2.579312 7.306185 10.031041 9.345362 5.407937 3.898078 6.218723 3.408341 5.928942 6.045253 4.642854 3.397558 7.019798 7.590916 2.157977 2.149612 7.095848 1.087666 7.981129 8.530481 8.314577 2.699502 9.113063 11.216259 12.206725 5.823655 4.290712 6.598905 7.709437 8.061129 0.000000 2.775405 7.320978 8.353989 7.721752 2.570330 3.123684 4.172130 5.220685 4.706695 6.176756 5.747822 2.776683 6.368425 5.608261 2.156523 4.630838 7.278362 6.801207 6.560992 7.548817 1.096254 5.608445 6.497994 7.544766 2.127502 3.930215 4.778122 4.466241 5.224906 3.063141 2.501781 4.157872 8.527122 0.000000 2.769742 7.377610 7.857486 8.339606 2.580007 3.115139 4.230155 4.830881 5.221632 5.860699 6.187571 2.802969 6.428234 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11.374325 10.852873 12.481413 11.676881 13.091825 11.758429 2.550106 3.115027 1.790764 1.789321 0.000000 0.2408298 0.1028922 0.0799938 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= 292 292 292 293 293 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 20503 NPrTT= 105738 LenC2= 16321 LenP2D= 49893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.92D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 292 294 295 295 295 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1261.44456389232 -1261.62163512684 -0.177071234523 -1261.77181635119 -0.150181224348 -1260.87229786615 0.899518485036 -1261.91832545555 -1.046027589393 -1261.98958087297 -0.071255417427 -1261.99347094408 -0.003890071107 -1261.99405930944 -0.000588365356 -1261.99411059171 -0.000051282271 -1261.99411743212 -0.000006840414 -1261.99424222453 -0.000124792411 -1261.99424252080 -0.000000296267 -1261.99424261982 -0.000000099019 -1261.99424285300 -0.000000233187 -1261.99424287458 -0.000000021575 -1261.99424287544 -0.000000000859 -1261.99424287549 -0.000000000049 -1261.99424287555 -0.000000000062 -1261.99424288 18 1.257873813405e+03 -7.716858775024e+03 2.812773479191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236359. IVT= 311284 IEndB= 311284 NGot= 2818572288 MDV= 1656375890 LenX= 1656375890 LenY= 1656279349 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56434081e+00 1.76796969e+00 1.04815621e+00 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 8 8 8 8 8 8 6 6 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 1 1 1 -0.002472380 -0.002628077 -0.038567866 -0.071222055 -0.012501893 -0.043622096 -0.015593653 -0.022850911 -0.009238511 -0.003764763 -0.034138198 0.006074754 -0.007778089 -0.002192406 -0.017021876 0.013054297 0.004809377 0.042938436 -0.022784688 0.000574930 0.020789223 0.005332905 0.011201780 0.003250198 0.007797491 -0.009619496 0.006625247 -0.005671434 -0.027933939 -0.004370013 0.001399500 0.028836918 -0.000475779 0.022426602 0.003217483 0.014970874 0.057587080 0.007030537 0.032048476 0.007718797 -0.012460881 0.002230854 0.002722061 -0.003313046 -0.007026616 0.011968706 0.009475249 0.003815403 0.001719337 0.018522368 0.001477119 0.002882648 0.008521132 0.003777474 -0.008355949 -0.011888891 -0.001941411 0.004755778 0.004267073 0.002583549 -0.003467948 0.000429332 0.002880657 0.000691389 -0.004707886 0.000429728 0.001112560 -0.018425530 0.002486968 0.000472000 0.006241312 0.005395689 -0.031993607 -0.002674343 -0.030531666 0.031531824 0.000773297 0.005573259 -0.004249202 -0.001002828 -0.007943879 0.005536885 0.000708245 0.003885814 0.004724558 0.001335735 0.003633223 -0.000683833 0.004401980 0.008194144 -0.000375745 -0.001803722 0.008987777 0.005559521 0.001888153 0.003342327 -0.004086603 0.005963133 -0.001175819 -0.000343976 -0.001748232 -0.007441947 -0.000099125 0.000145851 -0.007732860 0.002169273 -0.005168211 0.002224278 -0.005400273 -0.002192258 -0.002425103 0.004780789 0.005699231 -0.003842490 -0.003202630 0.005375403 -0.000798326 0.005292263 0.000665309 0.003042883 -0.008039321 0.015064356 -0.002352361 -0.008383516 0.030693390 -0.015708930 -0.000210749 0.004211513 0.006961835 -0.000112242 -0.002474204 0.007738801 0.005787661 0.000349074 0.002810686 0.000655489 -0.006077515 -0.002279609 0.000612369 0.005400306 -0.003672521 0.071222055 0.014212939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1262.02627978017 -1262.02628531452 -0.000005534353 -1262.02628514837 0.000000166152 -1262.02628533458 -0.000000186213 -1262.02628533518 -0.000000000595 -1262.02628533576 -0.000000000578 -1262.02628533585 -0.000000000098 -1262.02628533586 -0.000000000002 -1262.02628534 8 1.256054961411e+03 -7.674279511202e+03 2.792745666503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236359. IVT= 311284 IEndB= 311284 NGot= 2818572288 MDV= 1656375890 LenX= 1656375890 LenY= 1656279349 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= 48205 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811184 -18.803377 -18.775700 -18.767207 -18.767204 -18.754401 -10.035417 -10.009885 -9.992898 -9.989139 -9.973696 -9.962365 -9.940587 -9.940087 -9.939580 -9.936139 -9.929427 -9.926615 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13255 0.85910 0.98042 0.86076 1.32494 0.96322 1.07637 0.42717 0.34174 0.20271 1.13249 0.85921 0.96402 0.89629 1.04426 1.30441 1.03057 0.31410 0.44337 0.31310 1.13235 0.85934 0.95626 0.89861 1.09080 1.14433 1.20899 0.32091 0.33222 0.43197 1.13230 0.85942 0.94809 0.89925 1.11561 1.21123 1.12736 0.36165 0.37896 0.36435 1.13243 0.85924 0.95389 0.89682 0.98109 1.21997 1.20901 0.16030 0.43283 0.41455 1.13253 0.85917 0.97573 0.85673 1.30346 1.03223 1.04105 0.44577 0.31751 0.29016 1.17423 0.81383 0.71318 0.78232 0.87617 0.88226 0.90763 0.08468 0.20105 0.22793 1.17438 0.81371 0.75244 0.43121 0.85096 0.91184 0.81722 -0.16872 -0.09054 -0.00893 1.17437 0.81373 0.75137 0.43176 0.85041 0.89967 0.83549 -0.12422 -0.13780 -0.01866 1.17425 0.81378 0.74292 0.49738 0.88405 0.89178 0.85990 0.01076 -0.03235 0.09901 1.17421 0.81381 0.73880 0.49413 0.88343 0.89561 0.86778 0.10051 -0.02324 0.12315 1.17473 0.81365 0.79182 0.39688 0.91641 0.64433 0.85694 0.02411 0.16377 -0.00031 1.17455 0.81358 0.78102 0.41839 0.77742 0.93697 0.77396 0.12012 0.02921 0.10670 1.17430 0.81395 0.74213 0.58790 0.88306 0.90497 0.85461 0.26147 0.14430 0.26718 1.17423 0.81414 0.72359 0.66008 0.85516 0.93379 0.90313 0.06687 0.21292 0.16448 1.17431 0.81405 0.74401 0.56148 0.87289 0.90624 0.85746 0.25394 0.06442 0.23532 1.17446 0.81378 0.77434 0.35149 0.78255 0.95757 0.78141 0.04945 -0.00129 0.12493 1.17444 0.81397 0.76193 0.38249 0.85452 0.90794 0.80162 -0.09903 -0.14542 0.02426 1.17447 0.81382 0.77462 0.34106 0.78304 0.94939 0.78913 0.09646 0.03424 0.10562 1.17429 0.81402 0.73957 0.58659 0.88968 0.90026 0.85653 0.24463 0.18820 0.25345 1.17420 0.81419 0.72320 0.66380 0.84170 0.94721 0.91105 0.07590 0.22902 0.14259 1.17443 0.81410 0.75782 0.52821 0.84205 0.92964 0.82429 0.10423 0.07535 0.15374 1.17433 0.81408 0.74905 0.56228 0.86085 0.92915 0.84112 0.13304 0.16042 0.15021 1.17418 0.81431 0.72312 0.73640 0.93354 0.88051 0.92282 0.24099 0.16753 0.22228 1.17467 0.81397 0.80645 0.25177 0.87823 0.76291 0.78510 0.03530 0.13320 0.10799 1.17444 0.81423 0.75101 0.60117 0.67919 0.94828 0.94559 0.02694 0.15087 0.13604 1.17421 0.81437 0.72613 0.68265 0.90087 0.91476 0.90580 0.17330 0.19605 0.18233 0.51285 0.24172 0.51632 0.23532 0.49879 0.22274 0.50904 0.23808 0.51678 0.24663 0.51320 0.26078 0.50666 0.23307 0.49942 0.22011 0.51564 0.25568 0.51058 0.23137 0.50569 0.25121 0.51092 0.26284 0.50814 0.25897 0.48453 0.15752 0.43545 0.18163 0.51301 0.25793 0.51305 0.25842 0.50705 0.28048 0.50861 0.26067 0.50846 0.25887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O C C 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 H H H -0.168997 -0.301821 -0.375788 -0.398211 -0.260128 -0.254338 -0.663285 0.516416 0.523879 0.058525 -0.068177 0.217662 0.068086 -0.633871 -0.508396 -0.484126 0.191312 0.523270 0.138142 -0.647211 -0.522855 -0.203850 -0.374533 -0.815675 0.250403 -0.227751 -0.670465 0.245426 0.248360 0.278472 0.252881 0.236591 0.226020 0.260263 0.280471 0.228683 0.258049 0.243105 0.226243 0.232893 0.357956 0.382922 0.229052 0.228531 0.212471 0.230722 0.232670 0.00000 1.61115434e+00 1.46462695e+00 1.41800133e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0951 3.7227 3.6042 6.6045 -142.1456 -135.1228 -163.0257 -26.6901 -8.9946 -6.9628 4.6191 11.6419 -16.2610 -26.6901 -8.9946 -6.9628 164.5001 40.7629 24.5153 -76.7231 54.9488 -35.9249 -9.6760 -5.1331 26.0730 9.2732 -9486.3547 -4256.8070 -1081.3699 -279.0316 -186.6542 -46.7739 -255.0536 117.5858 -163.6437 -2579.1627 -2193.2182 -965.5548 -257.0470 63.6872 56.2866 0 -1262.0262853 5.119E-9 4.826E-6 3.43417,8.6554935,-12.0896636,-19.8434514,-6.6872576,-5.1766607 C01 [X(C21H20O6)] 1.6111543 1.4646269 1.4180013 @ -0.000000134 -0.000000488 0.000001273 0.000007810 -0.000000537 0.000005353 0.000002877 -0.000001281 0.000001641 0.000000050 0.000002636 -0.000002269 -0.000029794 -0.000000781 -0.000003195 -0.000001828 0.000004490 0.000005861 0.000001203 0.000005398 0.000000845 -0.000003113 -0.000005231 -0.000003601 -0.000002913 -0.000002700 -0.000003046 0.000007332 0.000000479 0.000003402 0.000004540 0.000000396 0.000003354 -0.000001035 0.000001414 -0.000003952 -0.000010710 -0.000004002 -0.000010837 -0.000003821 0.000002988 0.000001872 0.000004131 -0.000000854 0.000004061 0.000001435 -0.000000309 0.000000712 -0.000009729 0.000000918 -0.000001009 0.000004853 -0.000004448 -0.000000129 0.000000285 -0.000002830 -0.000000691 -0.000002164 -0.000002444 -0.000000642 -0.000004854 0.000003184 -0.000002202 0.000001909 0.000000707 -0.000000479 -0.000000375 -0.000000443 -0.000001909 0.000001054 0.000001959 -0.000001116 0.000011853 -0.000005512 -0.000004754 0.000030574 0.000009128 0.000010018 -0.000003356 0.000002242 0.000001278 -0.000000432 -0.000001159 -0.000000079 0.000000059 -0.000000469 -0.000001479 -0.000000336 0.000000102 -0.000000092 -0.000000653 -0.000000029 -0.000000245 0.000000314 -0.000000395 -0.000000239 -0.000000806 -0.000000430 -0.000001805 0.000001836 -0.000000613 0.000002093 0.000000412 -0.000000667 0.000000270 0.000000819 -0.000000769 -0.000000350 0.000001680 -0.000001161 -0.000000383 -0.000002870 0.000000484 0.000000853 -0.000003308 -0.000000965 -0.000000987 -0.000002642 -0.000001527 0.000000195 0.000000437 -0.000001472 -0.000002980 0.000001824 -0.000003753 -0.000001350 -0.000002874 0.000000690 0.000000341 -0.000002824 0.000001631 0.000000467 0.000001156 0.000002208 0.000002311 0.000000857 0.000001952 0.000001861 0.000001274 0.000002261 0.000001759 348.22109999999975 AuxInfo=1/0/N:27,24,26,22,16,23,15,21,14,20,18,9,8,19,12,17,25,7,11,10,13,4,1,3,6,2,5/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.1,25.1,26.1/rA:47O1O1OOOO1CC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s2s10s11;s8;s12;s9;s3s10;s14;s4s11;s17s18;s15;s16;s19s22;s18;s5s6s21;s5;s26;s7;s14;s15;s15;s16;s20;s21;s21;s22;s23;s24;s24;s24;s3;s4;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000124459 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.22109999999975 0 1 AuxInfo=1/0/N:27,24,26,22,16,23,15,21,14,20,18,9,8,19,12,17,25,7,11,10,13,4,1,3,6,2,5/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.1,25.1,26.1/rA:47O1O1OOOO1CC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s2s10s11;s8;s12;s9;s3s10;s14;s4s11;s17s18;s15;s16;s19s22;s18;s5s6s21;s5;s26;s7;s14;s15;s15;s16;s20;s21;s21;s22;s23;s24;s24;s24;s3;s4;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28773.inp" -scrdir="/scratch/" chk=000124459-Freq.chk nprocshared=8 mem=21GB #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 000124459 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 16 16 16 16 16 16 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000054 0.095555 0.025158 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.291868e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2363.4525977481 310 728 310 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:27,24,26,22,16,23,15,21,14,20,18,9,8,19,12,17,25,7,11,10,13,4,1,3,6,2,5/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.1,25.1,26.1/rA:47O1O1OOOO1CC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s2s10s11;s8;s12;s9;s3s10;s14;s4s11;s17s18;s15;s16;s19s22;s18;s5s6s21;s5;s26;s7;s14;s15;s15;s16;s20;s21;s21;s22;s23;s24;s24;s24;s3;s4;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.345153 0.000000 5.233987 2.679787 0.000000 5.323291 2.511388 5.125432 0.000000 5.157407 9.377716 10.324571 9.630369 0.000000 4.877235 9.035694 9.552290 9.606330 2.329828 0.000000 2.470997 4.211241 4.990865 4.974439 6.319629 5.336650 0.000000 2.914530 3.706640 3.720827 5.178417 7.340305 6.220302 1.517761 0.000000 3.094161 3.690647 5.213895 3.734880 6.919713 6.303788 1.520214 2.558717 0.000000 3.310256 2.434683 2.437169 4.345082 8.263179 7.405248 2.555213 1.429382 2.941974 0.000000 3.420710 2.389656 4.374311 2.453441 7.857061 7.444160 2.525804 2.902739 1.423722 2.542770 0.000000 1.252513 4.769505 5.637074 5.524613 4.948745 4.279240 1.577382 2.519372 2.471487 3.374404 3.297201 0.000000 3.454239 1.295347 2.919626 2.877310 8.433163 7.913469 2.928782 2.514932 2.533896 1.480949 1.477287 3.644393 0.000000 3.731249 4.901993 4.210444 6.553887 7.585562 6.119260 2.514862 1.408123 3.816868 2.471921 4.301130 3.272082 3.815179 0.000000 2.445252 6.256181 7.111030 6.744305 3.724630 2.890615 2.623351 3.753975 3.455695 4.817494 4.554741 1.523326 5.113455 4.170525 0.000000 4.018749 4.846650 6.574421 4.210973 6.825958 6.338192 2.552119 3.838617 1.407945 4.338668 2.457051 3.236417 3.817899 4.951717 3.692121 0.000000 4.346998 2.963344 1.392992 5.271899 9.286016 8.329545 3.845624 2.444231 4.362557 1.431536 3.865720 4.559302 2.559558 2.817595 5.963013 5.748715 0.000000 4.685124 5.195516 3.731079 7.204577 8.689559 7.215405 3.832455 2.461570 5.001488 2.882329 5.201002 4.493883 4.361666 1.417515 5.460172 6.227183 2.465334 0.000000 4.517274 2.811480 5.259768 1.371900 8.594499 8.447978 3.848440 4.338314 2.471048 3.847048 1.441510 4.475101 2.515432 5.730015 5.583042 2.839390 5.038038 6.591938 0.000000 4.922707 4.376732 2.433459 6.634371 9.465417 8.236539 4.327350 2.812611 5.196208 2.475292 5.002093 5.003033 3.849265 2.426139 6.219283 6.538517 1.416628 1.410539 6.278937 0.000000 2.853356 7.046252 8.005412 7.454416 2.397605 2.473977 3.986204 5.003116 4.632407 5.884269 5.534799 2.558917 6.054907 5.419345 1.536741 4.785245 6.965487 6.581171 6.405277 7.256003 0.000000 4.985817 5.052184 7.169202 3.683889 7.682116 7.498074 3.848958 4.989500 2.446667 5.187744 2.833856 4.427474 4.308083 6.207748 4.907906 1.420050 6.568412 7.400625 2.441978 7.532162 5.782428 0.000000 5.195366 4.229996 6.621217 2.401654 8.511590 8.465139 4.358272 5.198423 2.843379 5.003015 2.476157 4.936479 3.815787 6.540829 5.726101 2.458598 6.284013 7.566004 1.419200 7.433094 6.510869 1.404827 0.000000 5.855806 6.689628 4.981040 8.716174 9.259441 7.555670 5.061855 3.851060 6.346938 4.398578 6.674652 5.604558 5.877882 2.551663 6.312337 7.479448 3.857094 1.516328 8.075372 2.548167 7.374404 8.723799 8.993343 0.000000 4.264143 8.503895 9.283151 8.928694 1.391817 1.255339 5.140334 6.123480 5.913303 7.154509 6.941120 3.856608 7.465861 6.278639 2.528989 5.927819 8.161840 7.409364 7.829503 8.262610 1.519012 6.959245 7.832825 7.957581 0.000000 6.554085 10.820604 11.639045 11.104199 1.498603 2.759461 7.585317 8.571684 8.268252 9.579543 9.275809 6.283299 9.843618 8.657712 4.963801 8.117441 10.549700 9.721101 10.037999 10.602826 3.790678 8.996605 9.905499 10.115851 2.455752 0.000000 7.486290 11.670199 12.658646 11.793812 2.425663 4.247269 8.738151 9.760826 9.270075 10.661298 10.180194 7.364140 10.786670 9.959964 6.138693 9.054013 11.655298 11.016490 10.803139 11.806532 4.805886 9.772639 10.610083 11.478669 3.722048 1.524699 0.000000 3.310572 5.212486 5.817482 5.829952 6.275748 4.990197 1.104893 2.161419 2.162106 3.420600 3.401842 2.174938 3.917992 2.651841 2.595485 2.705089 4.584493 4.056557 4.614814 4.823094 4.117150 4.109313 4.887503 5.060803 5.013368 7.410656 8.659543 0.000000 4.030112 5.849786 5.307186 7.285272 7.113847 5.410231 2.699493 2.169062 4.131672 3.459241 4.911529 3.322153 4.682717 1.096759 3.817283 5.042134 3.914337 2.176318 6.321013 3.421481 5.114481 6.399119 6.947648 2.753868 5.751602 8.065109 9.442364 2.418124 0.000000 3.083859 6.813599 7.290370 7.540098 3.971551 2.463548 2.921635 3.796646 4.068849 5.041353 5.218306 2.143002 5.618342 3.824530 1.111367 4.386600 6.032481 5.069502 6.373397 6.033569 2.175043 5.709324 6.574061 5.693134 2.603637 4.978225 6.319432 2.604510 3.227533 0.000000 3.218933 6.521208 7.606579 6.651574 4.054474 3.272680 2.753163 4.134285 3.245635 5.212959 4.513828 2.155264 5.346932 4.656445 1.106969 3.069283 6.470281 6.035096 5.384113 6.802107 2.199559 4.252417 5.271094 6.918553 2.971787 5.228086 6.364234 2.482303 4.250241 1.761496 0.000000 4.348084 5.820754 7.325764 5.306672 6.359965 5.704227 2.773035 4.191266 2.175967 4.978512 3.451018 3.342841 4.704973 5.074298 3.353079 1.095863 6.359640 6.437445 3.935197 6.964473 4.503784 2.184966 3.446836 7.540782 5.425190 7.538226 8.540863 2.509666 4.924582 3.923211 2.494662 0.000000 5.888026 5.049989 2.660773 7.412361 10.386807 9.142862 5.425979 3.911491 6.266438 3.463774 5.979807 6.052311 4.731443 3.425181 7.252974 7.614209 2.175399 2.172712 7.190714 1.098908 8.231513 8.569040 8.397141 2.753368 9.199785 11.488995 12.687952 5.902665 4.333620 7.023794 7.873177 8.055213 0.000000 3.180705 7.075759 8.373401 7.145478 2.495387 3.283344 4.377031 5.528546 4.669299 6.262983 5.482735 3.010033 6.172628 6.156862 2.203142 4.621429 7.440043 7.352108 6.126543 7.905496 1.102870 5.390214 6.084300 8.267286 2.156464 3.973390 4.706847 4.599410 5.944988 3.087631 2.477900 4.412750 8.903699 0.000000 2.468600 6.783968 7.575449 7.460876 2.816945 3.038368 4.201338 4.940943 4.938512 5.668451 5.624179 2.641291 5.899456 5.321030 2.169064 5.351832 6.608862 6.318602 6.553030 6.884098 1.108258 6.331316 6.866410 7.106820 2.144432 4.172120 5.084534 4.535270 5.155939 2.667354 3.082708 5.246520 7.789756 1.761404 0.000000 5.857150 6.123779 8.254976 4.563084 7.898787 7.802961 4.728643 5.960707 3.436536 6.252702 3.929405 5.225801 5.403007 7.108195 5.451200 2.180624 7.636174 8.349609 3.432719 8.557735 6.237309 1.095641 2.164300 9.618169 7.274180 9.132350 9.840809 4.816866 7.189561 6.243743 4.638977 2.509721 9.603271 5.750705 6.910423 0.000000 6.156410 4.864397 7.370614 2.609281 9.286662 9.397868 5.450562 6.256584 3.936675 5.959447 3.457336 5.972022 4.676785 7.608444 6.718347 3.459850 7.175926 8.593333 2.164376 8.382299 7.399279 2.189645 1.093524 10.035363 8.709304 10.674630 11.278004 5.968842 8.035530 7.603872 6.228708 4.363351 9.307866 6.868817 7.755780 2.520944 0.000000 5.753631 7.174954 5.541711 9.223977 8.759212 7.070088 5.350283 4.268093 6.741220 4.894423 7.130507 5.588210 6.356042 2.973338 6.159292 7.859364 4.424005 2.171822 8.558913 3.178429 7.045712 9.150089 9.464749 1.107006 7.505567 9.532981 10.881208 5.361685 2.999395 5.469368 6.887955 7.864494 3.359442 8.004701 6.689663 10.033165 10.524186 0.000000 6.711326 7.034051 4.980198 9.189609 10.300208 8.633320 5.963228 4.634857 7.150380 4.920086 7.322261 6.559546 6.379211 3.460838 7.359038 8.333385 4.086833 2.181690 8.676476 2.676844 8.399978 9.514839 9.676453 1.103119 9.017254 11.161211 12.506778 6.029597 3.805207 6.777587 7.968993 8.468160 2.432073 9.273223 8.074812 10.440031 10.684673 1.783015 0.000000 6.311613 7.274799 5.757486 9.110637 9.357542 7.473609 5.172461 4.147603 6.466412 4.912853 6.967457 5.847993 6.354085 2.780960 6.376436 7.458147 4.569521 2.176372 8.357323 3.364929 7.543911 8.740564 9.145152 1.104749 8.008024 10.136081 11.559887 4.937807 2.635346 5.653799 6.854918 7.390962 3.658464 8.455153 7.426416 9.557431 10.197415 1.778734 1.787172 0.000000 6.001498 3.638199 0.992202 6.067128 11.010628 10.153502 5.785861 4.412624 6.129277 3.267973 5.349552 6.413761 3.902968 4.640729 7.849569 7.496587 1.968772 3.867140 6.241272 2.460866 8.733033 8.130658 7.598511 4.888992 9.949873 12.280469 13.325720 6.544468 5.719882 7.933539 8.396444 8.204647 2.251929 9.168958 8.251106 9.212136 8.339366 5.453979 4.675340 5.728682 0.000000 5.031498 1.559101 4.172076 1.043722 9.695177 9.583587 4.833637 4.752236 3.839757 3.708625 2.424591 5.371336 2.269661 6.076773 6.728435 4.626107 4.458122 6.566232 1.941804 5.857895 7.447221 4.383694 3.247772 8.077580 8.939964 11.172708 11.907986 5.778207 6.913659 7.450035 6.792795 5.704568 6.565822 7.255415 7.320922 5.357500 3.616985 8.578674 8.478372 8.565278 5.098835 0.000000 6.676167 11.011761 11.583013 11.531763 2.121321 2.712585 7.764494 8.592539 8.616045 9.620699 9.606983 6.455171 10.030745 8.521146 5.199015 8.616193 10.471759 9.473916 10.486230 10.395736 4.092670 9.600856 10.478316 9.729552 2.709773 1.105050 2.201164 7.585704 7.901862 5.025999 5.630222 8.054172 11.216998 4.512323 4.276823 9.826399 11.306378 9.053792 10.746555 9.767964 12.151789 11.507487 0.000000 6.952742 11.139261 11.978775 11.325032 2.121539 2.690509 7.637248 8.704562 8.302568 9.808470 9.423878 6.489437 10.089604 8.754151 5.048074 8.019032 10.827714 9.883274 10.177725 10.850170 4.124007 8.909888 9.937715 10.240616 2.709010 1.104936 2.201828 7.313595 8.066122 4.975823 5.118071 7.315821 11.768182 4.318387 4.725324 8.952700 10.708412 9.717547 11.313434 10.142990 12.635583 11.452738 1.789771 0.000000 8.503695 12.726875 13.639531 12.875680 3.398990 4.892894 9.683441 10.688500 10.266162 11.638514 11.218961 8.341647 11.819954 10.802153 7.064799 10.026411 12.604745 11.835855 11.863922 12.684542 5.795740 10.765954 11.648274 12.200198 4.585976 2.164732 1.105260 9.537272 10.221803 7.139517 7.268998 9.454449 13.545968 5.765321 6.078045 10.795503 12.317945 11.560087 13.227353 12.237443 14.281304 12.989500 2.550065 2.553477 0.000000 7.592101 11.616979 12.821502 11.505662 2.681200 4.663029 8.757879 9.896309 9.117908 10.762893 10.020223 7.432447 10.752073 10.225418 6.211159 8.760221 11.848545 11.360345 10.512843 12.109446 4.909497 9.346987 10.195489 11.931807 4.000766 2.178644 1.103318 8.687046 9.737530 6.537036 6.278222 8.249403 13.038668 4.581837 5.324507 9.317265 10.786462 11.415589 12.976173 11.995570 13.547184 11.711138 3.115122 2.549399 1.790832 0.000000 7.334008 11.488743 12.447093 11.702934 2.676830 4.673412 8.863996 9.792943 9.398756 10.586673 10.186763 7.397288 10.691036 10.022294 6.329708 9.304628 11.518963 11.001818 10.805715 11.699325 4.878063 10.002255 10.717169 11.492586 3.997462 2.178020 1.103253 8.912775 9.598000 6.571344 6.697704 8.905850 12.538874 4.759315 4.925446 10.154327 11.374325 10.852873 12.481413 11.676882 13.091826 11.758430 2.550106 3.115027 1.790763 1.789320 0.000000 C21H20O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:27,24,26,22,16,23,15,21,14,20,18,9,8,19,12,17,25,7,11,10,13,4,1,3,6,2,5/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.1,25.1,26.1/rA:47O1O1OOOO1CC3C3C3C3C3C3C3CC3C3C3C3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s2s10s11;s8;s12;s9;s3s10;s14;s4s11;s17s18;s15;s16;s19s22;s18;s5s6s21;s5;s26;s7;s14;s15;s15;s16;s20;s21;s21;s22;s23;s24;s24;s24;s3;s4;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2408298 0.1028922 0.0799938 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= 20503 NPrTT= 105738 LenC2= 16321 LenP2D= 49893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.92D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 292 295 295 295 295 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1261.49740913505 -1261.65617863360 -0.158769498552 -1261.76650690269 -0.110328269091 -1260.99638544026 0.770121462432 -1261.96901201403 -0.972626573777 -1262.01567870750 -0.046666693470 -1262.02459887635 -0.008920168850 -1262.02605461956 -0.001455743207 -1262.02611973751 -0.000065117954 -1262.02612760324 -0.000007865731 -1262.02622950515 -0.000101901903 -1262.02622834822 0.000001156928 -1262.02623004650 -0.000001698282 -1262.02623012111 -0.000000074608 -1262.02623018469 -0.000000063584 -1262.02623019173 -0.000000007041 -1262.02623019210 -0.000000000365 -1262.02623019212 -0.000000000022 -1262.02623019217 -0.000000000050 -1262.02623019 19 1.256055261199e+03 -7.674279885143e+03 2.792745796003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1177236871. IVT= 311796 IEndB= 311796 NGot= 2818572288 MDV= 1656375378 LenX= 1656375378 LenY= 1656278837 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= 48205 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1176939108. 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 8.09D+02 1.49D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.93D+02 2.53D+00. 141 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 5.08D-01 6.68D-02. 141 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 3.50D-04 1.08D-03. 105 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 5.42D-08 2.06D-05. 20 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 7.28D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 4.31D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 692 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.583 -7.703 322.339 45.629 1.490 184.609 482.996 10.510 602.382 168.094 30.922 416.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4827.100S 2017-08-27T01:28:53.000+02:00 -18.81118 -18.80338 -18.77570 -18.76720 -18.76720 -18.75440 -10.03542 -10.00989 -9.99289 -9.98913 -9.97370 -9.96237 -9.94058 -9.94008 -9.93958 -9.93614 -9.92942 -9.92662 -9.92269 -9.92065 -9.92039 -9.92007 -9.91386 -9.91128 -9.90827 -9.90633 -9.90059 -1.01298 -0.98717 -0.97489 -0.96755 -0.93533 -0.93368 -0.81227 -0.78848 -0.75020 -0.74127 -0.71939 -0.70725 -0.69662 -0.68584 -0.65883 -0.64945 -0.62950 -0.59683 -0.57839 -0.56639 -0.56104 -0.54272 -0.52147 -0.50886 -0.49844 -0.48546 -0.47409 -0.46958 -0.46054 -0.45328 -0.44747 -0.43595 -0.42925 -0.42102 -0.41360 -0.40824 -0.40292 -0.39548 -0.39349 -0.38952 -0.38117 -0.37992 -0.37302 -0.36512 -0.36221 -0.36168 -0.35944 -0.35215 -0.34858 -0.34540 -0.34071 -0.33827 -0.33530 -0.32614 -0.32595 -0.31435 -0.31209 -0.30758 -0.30557 -0.29429 -0.29289 -0.28870 -0.26313 -0.24160 -0.23513 -0.23436 -0.22465 -0.20747 -0.20478 -0.19583 -0.10356 -0.08451 -0.05213 -0.04886 -0.04133 -0.02998 0.00610 0.02424 0.04688 0.06229 0.07116 0.07971 0.08401 0.08736 0.08882 0.09132 0.10232 0.10898 0.10965 0.12037 0.12161 0.13530 0.13998 0.14130 0.14700 0.15079 0.15317 0.15702 0.15762 0.16047 0.16739 0.17129 0.17337 0.17911 0.18119 0.18436 0.18614 0.19215 0.19808 0.20184 0.21232 0.21382 0.21562 0.21985 0.22805 0.22915 0.23490 0.24069 0.24535 0.24948 0.25452 0.26229 0.26490 0.26810 0.27553 0.27671 0.28305 0.28565 0.28903 0.29558 0.30074 0.30180 0.30973 0.31668 0.32034 0.32377 0.32995 0.33968 0.34495 0.34880 0.35130 0.36077 0.36401 0.37375 0.37579 0.37784 0.38051 0.38599 0.38695 0.39004 0.39374 0.39800 0.40216 0.41039 0.41739 0.42361 0.42579 0.43387 0.44982 0.45215 0.46186 0.46420 0.46809 0.47922 0.48482 0.48949 0.50226 0.50448 0.51109 0.51513 0.52172 0.52409 0.54226 0.54586 0.56286 0.57353 0.58097 0.58138 0.58994 0.60775 0.61037 0.61972 0.63386 0.63956 0.65552 0.68306 0.68851 0.69693 0.70979 0.71744 0.73395 0.73571 0.74575 0.75913 0.76721 0.77390 0.78418 0.80033 0.80950 0.82013 0.82688 0.83870 0.84829 0.85751 0.86176 0.86328 0.87050 0.88116 0.88678 0.89789 0.91638 0.92492 0.94190 0.94876 0.96511 0.97197 0.97749 0.99655 1.00000 1.00259 1.01366 1.01490 1.04117 1.05288 1.05939 1.06084 1.06449 1.07272 1.07658 1.08276 1.09978 1.11609 1.12684 1.15013 1.15866 1.17221 1.19238 1.20086 1.21107 1.22480 1.25538 1.26353 1.26995 1.27832 1.30037 1.30669 1.39198 1.41263 1.45184 1.46955 1.64041 1.70122 1.71776 1.72684 1.72883 1.78945 22.26135 22.39439 22.42953 22.48077 22.49303 22.52809 22.55013 22.57653 22.59912 22.61158 22.61318 22.61557 22.63922 22.65483 22.66998 22.69980 22.70664 22.72876 22.73508 22.78865 22.79498 41.49821 41.51254 41.53537 41.54133 41.55824 41.56686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O C C 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 H H H -0.169038 -0.301829 -0.375786 -0.398213 -0.260142 -0.254327 -0.662817 0.516120 0.523618 0.058801 -0.067941 0.217547 0.068082 -0.633785 -0.508376 -0.484302 0.191278 0.523182 0.138115 -0.647128 -0.522837 -0.203830 -0.374535 -0.815664 0.250388 -0.227733 -0.670434 0.245393 0.248306 0.278466 0.252875 0.236614 0.225973 0.260261 0.280468 0.228673 0.258049 0.243104 0.226243 0.232884 0.357958 0.382906 0.229051 0.228520 0.212459 0.230721 0.232661 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 23 24 25 26 27 O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.169038 -0.301829 -0.017827 -0.015307 -0.260142 -0.254327 -0.417424 0.516120 0.523618 0.058801 -0.067941 0.217547 0.068082 -0.385479 0.022965 -0.247687 0.191278 0.523182 0.138115 -0.421155 0.017892 0.024843 -0.116486 -0.113433 0.250388 0.229838 0.005407 0.00000 1.45739358e+00 1.72088632e+00 1.29067375e+00 2.83582924e+02 -7.70331706e+00 3.22338740e+02 4.56293392e+01 1.49005799e+00 1.84609221e+02 -7.8606 -5.9656 -0.0005 -0.0001 0.0004 1.9575 9.2847 18.6059 19.8370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8655 18.4723 19.8077 24.0804 38.0972 50.5993 54.4917 56.0135 67.4599 81.2940 126.3453 134.0004 138.7846 149.3198 186.0937 193.6487 209.2526 223.0185 233.3943 246.5250 264.7842 282.4019 290.2942 307.7511 314.9642 342.2488 350.7953 403.0487 419.3014 439.5380 453.9483 469.1783 472.7003 490.1754 517.7512 534.8018 544.6911 556.8815 566.1663 575.5448 592.7216 619.5244 642.6153 649.6296 669.5805 696.9554 732.4204 738.9426 779.6911 786.4865 790.8984 798.6524 813.5353 820.7178 839.4903 856.6705 883.0948 891.1417 895.9807 929.7424 969.6870 974.6387 978.4220 984.5578 1000.7978 1012.3171 1024.3714 1036.2690 1039.9352 1045.0971 1067.1464 1095.3756 1113.4381 1122.8402 1133.1081 1135.7638 1162.1408 1172.0971 1179.0700 1192.0485 1206.4572 1221.5084 1233.6295 1239.9412 1248.8820 1269.1278 1294.9873 1300.9914 1308.6977 1329.0373 1348.6420 1352.0572 1365.6157 1397.3955 1400.3652 1401.6826 1401.9574 1418.5814 1431.5649 1441.1909 1447.9968 1460.7864 1463.3757 1468.9446 1473.4404 1474.8434 1486.2590 1493.8139 1548.1619 1581.7011 1593.2511 1616.9950 1629.6133 1631.3991 1644.0930 2667.3279 2968.2478 2980.2303 2996.9387 3000.6216 3010.9573 3025.7026 3027.6568 3060.9487 3069.9610 3078.8543 3090.5831 3093.4194 3105.8882 3108.9526 3120.9714 3124.6722 3147.4762 3176.9662 3535.6007 5.1031 1.0417 4.2366 4.2998 4.1428 4.8171 4.1822 4.6072 4.2821 6.0133 4.5634 3.8236 3.3828 2.5075 4.4007 4.4451 4.4657 4.3900 5.0204 1.3307 3.8869 7.7537 5.0632 6.6443 4.5277 4.8750 3.7496 6.1586 1.2954 3.8062 6.4376 4.1361 4.5997 3.4267 4.3702 4.5519 5.8163 3.8373 4.7167 4.3872 4.6590 5.2785 5.2673 4.0961 4.5286 5.2878 3.2243 3.0159 4.8401 3.4764 2.0073 1.1062 2.2473 3.2756 1.7140 2.8392 1.4348 3.8264 2.3227 4.7514 5.1227 1.3127 1.0897 2.2468 2.6616 2.2969 2.6369 3.4687 2.6022 1.5743 2.2203 2.7019 2.2484 3.2843 1.8065 1.5173 1.6594 1.2690 1.7228 1.3035 1.3567 1.4468 1.5572 1.3070 1.1372 1.9702 4.3963 1.4617 2.0846 5.1164 1.5035 3.4622 1.7120 1.4875 4.8312 1.2695 3.6154 2.9864 1.1050 2.5523 1.0876 3.3414 1.0398 1.0895 1.0612 1.2266 1.0690 2.7876 3.6923 4.4426 5.9459 6.2977 9.5901 5.1895 8.2136 1.0716 1.0642 1.0382 1.0359 1.0658 1.0582 1.0869 1.0904 1.0960 1.1067 1.0952 1.0996 1.0985 1.0912 1.1026 1.0917 1.0876 1.0932 1.0966 1.0656 0.0002 0.0002 0.0010 0.0015 0.0035 0.0073 0.0073 0.0085 0.0115 0.0234 0.0429 0.0405 0.0384 0.0329 0.0898 0.0982 0.1152 0.1286 0.1611 0.0476 0.1606 0.3643 0.2514 0.3708 0.2646 0.3364 0.2719 0.5895 0.1342 0.4333 0.7816 0.5364 0.6056 0.4851 0.6902 0.7671 1.0167 0.7011 0.8908 0.8562 0.9644 1.1936 1.2816 1.0185 1.1962 1.5133 1.0191 0.9703 1.7336 1.2670 0.7398 0.4157 0.8763 1.3000 0.7117 1.2277 0.6593 1.7903 1.0986 2.4199 2.8380 0.7347 0.6146 1.2832 1.5707 1.3869 1.6302 2.1946 1.6581 1.0131 1.4898 1.9101 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