Gaussian 09 GINC-KIMIK2077 CBGUSER 000072106 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 375.2168095999997 0 1 AuxInfo=1/0/N:25,26,24,23,20,28,10,11,12,13,14,15,21,22,19,17,18,16,27,1,2,3,9,8,7,6,4,5/E:(7,8)(10,11)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,26.1/rA:48FFFOOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;s4s10;s4s11;s5s12;s5s6;s16;s8s9s17;s8;s17;s19;s21;s19;s22;s23s24;s20;s1s2s3s22;s9s26;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s20;s21;s23;s24;s25;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25973.inp" -scrdir="/scratch/" chk=000072106.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072106 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 19 19 19 16 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1 1 1 0 0 0 2 2 2 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 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 R50 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 28 27 27 27 13 14 15 16 16 10 11 12 18 19 41 18 28 13 29 30 14 31 32 15 33 34 35 36 37 38 39 40 17 18 20 21 23 26 42 22 43 24 27 25 44 25 45 46 28 47 48 1.3661 1.366 1.365 1.4281 1.428 1.4216 1.3617 1.2212 1.4695 1.4694 1.4614 1.4175 1.4036 1.0165 1.352 1.3519 1.526 1.0979 1.096 1.526 1.093 1.0976 1.5204 1.0983 1.0979 1.0948 1.0969 1.0969 1.0948 1.0933 1.0968 1.4847 1.3705 1.3768 1.3982 1.3984 1.3906 1.0857 1.3948 1.0876 1.3948 1.4911 1.3949 1.0873 1.395 1.0865 1.086 1.3855 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 13 15 10 10 11 18 18 19 18 7 7 7 13 13 29 7 7 7 14 14 31 7 7 7 15 15 33 4 4 4 10 10 35 4 4 4 11 11 37 5 5 5 12 12 39 5 5 6 16 16 18 8 8 9 8 8 21 17 17 26 19 19 22 21 21 24 19 19 25 22 22 25 23 23 24 20 20 28 1 1 1 2 2 3 9 9 26 4 5 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 14 16 11 12 12 19 41 41 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 6 17 17 18 20 20 9 17 17 21 23 23 26 42 42 22 43 43 24 27 27 25 44 44 25 45 45 24 46 46 28 47 47 2 3 22 3 22 22 26 48 48 110.8159 116.0542 110.0347 110.7994 110.7954 132.4149 112.9272 113.6542 116.361 109.8478 110.2564 110.3338 109.3938 108.9037 108.0677 109.823 112.3837 110.5141 105.9058 109.5704 108.5156 110.6766 111.8619 110.1283 109.8381 108.2114 105.9584 110.3878 107.6923 109.5026 109.9019 111.6454 107.5908 110.3703 109.4894 107.6309 111.7032 109.9326 107.5904 108.7435 106.6588 109.4237 112.1446 110.4297 109.341 125.9744 110.7658 123.2598 121.7809 118.2856 119.9335 117.7235 119.2283 123.0482 120.2638 120.2284 119.5078 118.7017 122.7669 118.525 120.2486 120.6471 119.0995 120.0045 120.0271 119.9684 120.2464 120.562 119.1916 119.9965 121.101 118.9026 119.9962 119.9958 120.008 117.9068 121.022 121.0708 105.0933 105.5382 113.641 105.5491 113.5983 112.6409 124.0487 115.163 120.7883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 16 16 16 15 15 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 19 19 41 41 18 18 41 41 28 28 18 18 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 6 6 16 16 20 20 16 16 18 18 8 8 23 23 8 8 21 21 17 17 42 42 19 19 43 43 21 21 27 27 21 21 21 24 24 24 19 19 44 44 22 22 45 45 20 20 47 47 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 13 13 13 14 14 14 15 15 15 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 19 19 19 19 18 18 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 26 26 26 26 22 22 22 22 24 24 24 24 27 27 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 10 35 36 11 37 38 12 39 40 6 17 13 29 30 13 29 30 14 31 32 14 31 32 15 33 34 15 33 34 9 17 9 17 21 23 21 23 8 17 26 48 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 5 39 40 5 39 40 5 39 40 18 20 18 20 8 9 8 9 26 42 26 42 22 43 22 43 25 44 25 44 28 47 28 47 24 27 24 27 25 45 25 45 1 2 3 1 2 3 24 46 24 46 23 46 23 46 9 48 9 48 -59.7325 -179.7157 63.5723 59.7771 -63.5799 179.7498 -179.9947 58.8719 -59.2972 -0.0049 -179.9438 -56.6147 64.0169 -176.6872 -179.4864 -58.8548 60.441 56.6534 174.2675 -64.3473 179.5275 -62.8583 58.5268 -175.8026 61.3599 -56.1929 61.7674 -61.07 -178.6229 -29.9433 150.0492 137.6086 -42.3989 -29.9622 149.9433 162.5551 -17.5393 179.9757 -0.0165 0.0187 -179.9131 57.9458 176.5894 -64.105 -63.2056 55.438 174.7436 178.8837 -62.4728 56.8328 -58.0342 64.0271 -176.6106 -179.6105 -57.5491 61.8132 63.533 -174.4056 -55.0433 179.266 -63.0283 59.1905 -56.7285 60.9772 -176.804 58.5105 176.2161 -61.5651 149.9532 -30.0598 -29.9877 149.9993 0.0049 179.997 -179.9819 0.0101 -179.992 -0.9244 -0.0047 179.0629 179.9227 -0.8789 0.0165 179.2149 -179.9254 0.0221 -0.0192 179.9284 0.0063 179.7736 -179.1013 0.666 -0.0081 179.9825 -179.2188 0.7718 0.0023 -179.9967 -179.9883 0.0127 -179.9856 -59.8919 60.0527 0.0051 120.0987 -119.9566 0.0135 179.9926 -179.9348 0.0444 -0.005 -179.9841 179.994 0.0149 -0.014 179.9141 -179.7811 0.147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 112276 LenC2= 15662 LenP2D= 47617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.36D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00192 0.00265 0.00547 0.00586 0.00737 0.00786 0.01131 0.01225 0.01264 0.01412 0.01800 0.01929 0.01933 0.02030 0.02049 0.02064 0.02134 0.02157 0.02168 0.02195 0.02257 0.02281 0.02302 0.02335 0.02359 0.02483 0.02811 0.02972 0.03342 0.04480 0.04559 0.04697 0.05033 0.05204 0.05546 0.05570 0.05655 0.05755 0.05829 0.06320 0.06372 0.06708 0.08641 0.08865 0.08961 0.08988 0.09270 0.10226 0.10815 0.11138 0.11328 0.11576 0.11638 0.12525 0.13153 0.13281 0.15043 0.15205 0.15795 0.15900 0.15963 0.16001 0.16004 0.16006 0.16058 0.16224 0.18183 0.20177 0.21201 0.21582 0.22010 0.22048 0.22247 0.23111 0.23398 0.23604 0.23670 0.24178 0.24536 0.24855 0.24984 0.25086 0.25271 0.26897 0.27230 0.28434 0.29805 0.30379 0.32917 0.33542 0.33772 0.33890 0.33926 0.33977 0.34022 0.34043 0.34063 0.34122 0.34221 0.34264 0.34347 0.34447 0.34599 0.34674 0.34991 0.35149 0.35266 0.35302 0.35346 0.35452 0.35614 0.37110 0.37538 0.38095 0.39925 0.40234 0.41333 0.42336 0.42467 0.43716 0.44439 0.45113 0.45298 0.45817 0.46005 0.46322 0.46737 0.47244 0.48182 0.48587 0.48959 0.50052 0.53736 0.54307 0.58240 0.81978 0.85657 RFO step: Lambda=-2.68011221D-09. 1 2 0.00096185 0.00000048 0.00000030 0.00000001 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 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.68078 2.69946 2.67358 2.78250 2.78201 2.82341 2.62380 2.40604 2.80824 2.80950 2.79654 2.61406 2.67186 1.96292 2.59669 2.56260 2.90626 2.11403 2.09034 2.90592 2.08988 2.11480 2.89814 2.10918 2.08840 2.08325 2.10014 2.09990 2.08317 2.08686 2.08420 2.78736 2.74750 2.67814 2.68343 2.69408 2.65847 2.06580 2.66765 2.06129 2.67167 2.83869 2.65809 2.07264 2.66774 2.06628 2.06849 2.67521 2.06496 2.07175 1.91282 2.02585 1.92634 1.98791 1.98057 2.28817 1.96167 2.03333 2.07351 1.91306 1.95068 1.90303 1.90100 1.90775 1.88780 1.91722 1.91480 1.93906 1.90475 1.90483 1.88257 1.91225 1.96898 1.90182 1.91453 1.89609 1.86845 1.93999 1.84214 1.91472 1.94033 1.91026 1.91544 1.93860 1.91590 1.84176 1.91037 1.94045 1.91580 1.85444 1.89517 1.90729 1.96823 1.94419 1.89312 2.11973 1.98207 2.18138 2.11665 2.10907 2.05747 2.08351 2.08352 2.11615 2.17596 2.02747 2.07976 2.10075 2.06696 2.11548 2.07872 2.07481 2.12963 2.12926 2.07408 2.07907 2.10655 2.08430 2.09234 2.06826 2.10382 2.11104 2.10382 2.08765 2.09171 2.05487 2.12349 2.10483 1.83791 1.85930 1.96823 1.84132 1.96737 1.97837 2.16362 2.01257 2.10699 -1.01854 -3.12409 1.09657 1.01418 -1.10097 3.11888 -3.12864 1.03295 -1.02904 -0.01506 3.12449 -1.00485 1.10448 -3.09257 3.02678 -1.14707 0.93907 1.00386 3.09767 -1.10550 -3.02383 -0.93001 1.15000 -2.58943 1.55550 -0.51710 1.46994 -0.66832 -2.74092 -0.01050 3.12970 3.13747 -0.00552 0.00561 -3.13543 3.14062 -0.00042 -3.14063 0.00239 -0.00061 3.14103 1.01777 3.06438 -1.09996 -1.12139 0.92523 3.04408 3.10258 -1.13399 0.98486 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0.00003 -0.00002 -0.00001 -0.00002 0.00073 0.00076 0.00076 0.00001 0.00001 -0.00005 -0.00006 -0.00005 -0.00011 -0.00013 -0.00011 0.00005 0.00008 0.00007 0.00013 0.00015 0.00014 0.00045 0.00045 0.00045 0.00040 0.00040 0.00040 -0.00005 -0.00006 -0.00005 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 0.00027 0.00027 0.00024 0.00027 0.00027 0.00024 0.00027 0.00028 0.00025 0.00005 0.00005 0.00005 0.00005 0.00004 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00003 2.68079 2.69943 2.67359 2.78249 2.78202 2.82341 2.62379 2.40605 2.80824 2.80949 2.79654 2.61405 2.67187 1.96292 2.59669 2.56260 2.90626 2.11403 2.09034 2.90592 2.08988 2.11480 2.89815 2.10917 2.08839 2.08325 2.10015 2.09990 2.08317 2.08686 2.08419 2.78735 2.74750 2.67814 2.68343 2.69408 2.65847 2.06580 2.66765 2.06129 2.67167 2.83869 2.65809 2.07264 2.66774 2.06628 2.06849 2.67521 2.06496 2.07175 1.91283 2.02587 1.92633 1.98795 1.98060 2.28817 1.96166 2.03333 2.07351 1.91305 1.95069 1.90304 1.90099 1.90776 1.88781 1.91720 1.91482 1.93906 1.90477 1.90483 1.88256 1.91222 1.96899 1.90183 1.91454 1.89610 1.86844 1.93999 1.84214 1.91473 1.94033 1.91026 1.91543 1.93860 1.91591 1.84176 1.91036 1.94046 1.91581 1.85446 1.89518 1.90730 1.96820 1.94421 1.89311 2.11974 1.98207 2.18137 2.11666 2.10906 2.05747 2.08351 2.08352 2.11615 2.17595 2.02748 2.07976 2.10075 2.06696 2.11547 2.07872 2.07481 2.12963 2.12926 2.07411 2.07903 2.10655 2.08429 2.09234 2.06826 2.10382 2.11104 2.10382 2.08765 2.09171 2.05487 2.12349 2.10483 1.83791 1.85931 1.96822 1.84132 1.96738 1.97836 2.16362 2.01257 2.10699 -1.01851 -3.12406 1.09661 1.01415 -1.10097 3.11886 -3.12791 1.03371 -1.02828 -0.01505 3.12449 -1.00490 1.10442 -3.09262 3.02667 -1.14719 0.93896 1.00391 3.09775 -1.10543 -3.02370 -0.92986 1.15014 -2.58898 1.55595 -0.51665 1.47035 -0.66792 -2.74051 -0.01055 3.12963 3.13742 -0.00559 0.00561 -3.13543 3.14062 -0.00042 -3.14067 0.00237 -0.00060 3.14100 1.01777 3.06438 -1.09997 -1.12137 0.92523 3.04407 3.10259 -1.13399 0.98485 -1.01210 1.10627 -3.05744 -3.11204 -0.99366 1.12581 1.11775 -3.04706 -0.92759 -3.10072 -1.02652 1.10690 -0.93037 1.14383 -3.00594 1.10659 -3.10238 -0.96897 -3.12664 0.01222 0.01282 -3.13151 -0.00333 3.13683 3.14092 -0.00211 -3.13888 0.00226 0.00006 3.14121 3.14004 0.00696 -0.00212 -3.13521 -3.13842 -0.00040 0.00370 -3.14147 0.00159 -3.14078 -3.13954 0.00127 0.00130 3.09997 3.13411 -0.05040 -0.00194 -3.13171 -3.10050 0.05291 2.65272 -1.55201 0.53820 -0.53053 1.54793 -2.64506 -0.00441 3.13685 3.14077 -0.00116 0.00347 -3.13779 3.13319 -0.00807 -0.00139 3.14019 3.14097 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.004126 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.185876e-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 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 28 27 27 27 13 14 15 16 16 10 11 12 18 19 41 18 28 13 29 30 14 31 32 15 33 34 35 36 37 38 39 40 17 18 20 21 23 26 42 22 43 24 27 25 44 25 45 46 28 47 48 1.4186 1.4285 1.4148 1.4724 1.4722 1.4941 1.3885 1.2732 1.4861 1.4867 1.4799 1.3833 1.4139 1.0387 1.3741 1.3561 1.5379 1.1187 1.1062 1.5377 1.1059 1.1191 1.5336 1.1161 1.1051 1.1024 1.1113 1.1112 1.1024 1.1043 1.1029 1.475 1.4539 1.4172 1.42 1.4256 1.4068 1.0932 1.4117 1.0908 1.4138 1.5022 1.4066 1.0968 1.4117 1.0934 1.0946 1.4157 1.0927 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 13 15 10 10 11 18 18 19 18 7 7 7 13 13 29 7 7 7 14 14 31 7 7 7 15 15 33 4 4 4 10 10 35 4 4 4 11 11 37 5 5 5 12 12 39 5 5 6 16 16 18 8 8 9 8 8 21 17 17 26 19 19 22 21 21 24 19 19 25 22 22 25 23 23 24 20 20 28 1 1 1 2 2 3 9 9 26 4 5 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 14 16 11 12 12 19 41 41 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 6 17 17 18 20 20 9 17 17 21 23 23 26 42 42 22 43 43 24 27 27 25 44 44 25 45 45 24 46 46 28 47 47 2 3 22 3 22 22 26 48 48 109.5963 116.0727 110.3713 113.8986 113.4785 131.1025 112.3953 116.5013 118.8032 109.6104 111.7657 109.0355 108.9195 109.3062 108.1631 109.8485 109.7102 111.1002 109.1344 109.1386 107.8633 109.5639 112.8145 108.9665 109.6942 108.6377 107.0545 111.1532 105.5469 109.7054 111.1726 109.4498 109.7465 111.0739 109.7732 105.5253 109.4564 111.1796 109.7674 106.2518 108.5854 109.2797 112.7715 111.394 108.4676 121.4518 113.5644 124.9837 121.275 120.8406 117.8842 119.376 119.3772 121.2467 124.6731 116.1657 119.1613 120.364 118.4281 121.2079 119.1019 118.8776 122.0186 121.9974 118.8361 119.1217 120.6963 119.4214 119.882 118.5026 120.5401 120.9538 120.5401 119.6136 119.8463 117.7354 121.6669 120.5977 105.3043 106.5303 112.7713 105.4997 112.7219 113.3521 123.9663 115.3119 120.7218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 16 16 16 15 15 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 19 19 41 41 18 18 41 41 28 28 18 18 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 6 6 16 16 20 20 16 16 18 18 8 8 23 23 8 8 21 21 17 17 42 42 19 19 43 43 21 21 27 27 21 21 21 24 24 24 19 19 44 44 22 22 45 45 20 20 47 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 13 13 13 14 14 14 15 15 15 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 19 19 19 19 18 18 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 26 26 26 26 22 22 22 22 24 24 24 24 27 27 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 10 35 36 11 37 38 12 39 40 6 17 13 29 30 13 29 30 14 31 32 14 31 32 15 33 34 15 33 34 9 17 9 17 21 23 21 23 8 17 26 48 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 5 39 40 5 39 40 5 39 40 18 20 18 20 8 9 8 9 26 42 26 42 22 43 22 43 25 44 25 44 28 47 28 47 24 27 24 27 25 45 25 45 1 2 3 1 2 3 24 46 24 46 23 46 23 46 9 48 9 -58.358 -178.9972 62.829 58.108 -63.0807 178.6986 -179.2581 59.1834 -58.9596 -0.8628 179.0198 -57.5739 63.2822 -177.1912 173.4219 -65.722 53.8046 57.5167 177.4835 -63.3406 -173.2525 -53.2857 65.8902 -148.3633 89.1235 -29.6278 84.2216 -38.2916 -157.0429 -0.6015 179.3184 179.7637 -0.3164 0.3216 -179.6468 179.9444 -0.024 -179.9446 0.137 -0.0351 179.968 58.3137 175.5761 -63.023 -64.2506 53.0118 174.4127 177.7648 -64.9727 56.4281 -57.9887 63.3858 -175.1782 -178.305 -56.9305 64.5054 64.0439 -174.5816 -53.1456 -177.6738 -58.8305 63.4067 -53.3219 65.5214 -172.2414 63.3874 -177.7693 -55.5321 -179.1463 0.6971 0.7316 -179.4251 -0.1927 179.7256 179.9594 -0.1222 -179.8442 0.1294 0.0044 179.978 179.9116 0.3977 -0.1209 -179.6348 -179.8178 -0.0221 0.2119 -179.9924 0.0909 -179.954 -179.882 0.0731 0.0732 177.6143 179.5712 -2.8877 -0.1102 -179.434 -177.6445 3.0317 151.995 -88.9187 30.8411 -30.3921 88.6942 -151.546 -0.2532 179.7282 179.9521 -0.0665 0.1984 -179.7829 179.5193 -0.462 -0.0796 179.9171 179.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.2168095999997 AuxInfo=1/0/N:25,26,24,23,20,28,10,11,12,13,14,15,21,22,19,17,18,16,27,1,2,3,9,8,7,6,4,5/E:(7,8)(10,11)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,26.1/rA:48FFFOOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;s4s10;s4s11;s5s12;s5s6;s16;s8s9s17;s8;s17;s19;s21;s19;s22;s23s24;s20;s1s2s3s22;s9s26;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s20;s21;s23;s24;s25;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168889 0.000000 2.174502 2.174566 0.000000 15.449623 14.198469 14.873640 0.000000 9.846650 8.505937 8.828359 6.398769 0.000000 7.995283 6.705178 7.343474 7.554007 2.301977 0.000000 13.084787 11.706892 12.322403 2.846257 3.685002 5.089614 0.000000 6.078163 5.273649 5.254987 9.829327 4.088354 2.713824 7.433406 0.000000 6.470339 5.587235 4.899314 10.968828 4.691668 4.269898 8.360770 2.370733 0.000000 14.446632 13.039511 13.585471 2.426186 4.803135 6.465736 1.469535 8.713798 9.427274 0.000000 13.066132 11.870563 12.482198 2.425946 4.190586 5.194491 1.469416 7.408932 8.643780 2.407958 0.000000 12.120952 10.746139 11.196591 4.196816 2.392025 4.212572 1.461430 6.349854 7.032854 2.412581 2.412423 0.000000 15.481995 14.081086 14.762858 1.428055 6.106405 7.498394 2.451730 9.866756 10.776195 1.526001 2.826773 3.759190 0.000000 14.233506 13.031873 13.778547 1.428046 5.648496 6.461116 2.451285 8.763901 10.114209 2.826644 1.526030 3.758856 2.351187 0.000000 10.685698 9.332685 9.874051 5.122628 1.421627 2.718824 2.452871 5.027972 6.006367 3.762906 2.900342 1.520416 4.903001 4.292307 0.000000 8.496261 7.183175 7.550149 7.444866 1.361656 1.221216 4.807116 2.844709 3.753426 6.046524 5.118568 3.658314 7.257406 6.522924 2.361269 0.000000 7.891348 6.628359 6.643182 8.707888 2.343514 2.384233 6.025380 2.405161 2.393093 7.125986 6.420069 4.719659 8.449444 7.877275 3.662923 1.484718 0.000000 6.739394 5.710435 5.490120 9.782974 3.574681 2.934638 7.202327 1.417541 1.351976 8.356848 7.422568 5.946525 9.642655 8.864610 4.796831 2.495170 1.370468 0.000000 4.813847 4.313405 4.295169 10.969620 5.432584 3.752104 8.661034 1.403640 3.052259 9.990266 8.545878 7.656942 11.075786 9.824699 6.273545 4.138984 3.722087 2.581420 0.000000 8.739236 7.376312 7.242573 8.964446 2.698691 3.540615 6.205966 3.669697 2.795433 7.093968 6.848918 4.795582 8.518346 8.319953 4.096527 2.457112 1.376827 2.378432 4.916570 0.000000 3.679404 2.999034 2.982521 12.023721 6.236981 4.553078 9.589669 2.429686 3.195502 10.909261 9.614138 8.544921 12.023058 10.889975 7.156323 4.904031 4.285738 3.123221 1.398202 5.281391 0.000000 2.392396 2.391718 2.377753 13.191595 7.582249 5.768606 10.838541 3.705326 4.443882 12.190787 10.785866 9.853121 13.251281 12.002799 8.430724 6.237324 5.679374 4.499643 2.421855 6.663345 1.394823 0.000000 4.987820 4.987355 4.968849 11.216015 6.234060 4.478801 9.153905 2.429420 4.244264 10.509957 8.816779 8.277188 11.493761 10.007472 6.893905 5.017709 4.829888 3.759089 1.398392 6.089759 2.415893 2.789640 0.000000 2.736042 3.467378 3.453907 13.392518 8.171230 6.262234 11.231575 4.200307 5.330895 12.615185 10.997304 10.337705 13.597667 12.148511 8.897598 6.848113 6.456028 5.261354 2.796668 7.566426 2.415942 1.394803 2.416016 0.000000 4.130876 4.647605 4.631241 12.459835 7.579892 5.710195 10.454983 3.705216 5.248958 11.834825 10.081621 9.621892 12.772997 11.208263 8.209176 6.327139 6.100523 4.962235 2.422035 7.320745 2.789714 2.415960 1.394871 1.394957 0.000000 8.547265 7.291113 6.806405 10.258974 4.062702 4.724228 7.527162 4.146252 2.417615 8.330689 8.171883 6.092058 9.790485 9.658701 5.471636 3.733550 2.380848 2.728711 5.197550 1.390607 5.337089 6.641623 6.425558 7.637213 7.544250 0.000000 1.366118 1.366002 1.364969 14.359116 8.592902 6.835900 11.910863 4.929511 5.202341 13.244029 11.973198 10.897191 14.326065 13.188337 9.489797 7.254719 6.589179 5.468516 3.786860 7.396093 2.500128 1.491147 4.280787 2.499372 3.781325 7.211996 0.000000 7.455077 6.428145 5.660697 11.145372 4.837784 4.961531 8.461361 3.592049 1.351904 9.376665 8.934492 7.052364 10.803985 10.431496 6.242886 4.185076 2.700359 2.297522 4.383495 2.378457 4.399384 5.611630 5.593991 6.597581 6.590123 1.385537 6.163374 0.000000 14.700309 13.390039 13.774827 2.705044 4.960795 6.785981 2.117075 8.800446 9.408133 1.097868 2.693989 2.661198 2.155602 3.249355 4.093849 6.253072 7.214763 8.403964 10.111043 7.134638 11.092907 12.391811 10.591663 12.781902 11.945224 8.294051 13.493195 9.321513 0.000000 14.615525 13.097708 13.647902 3.361530 4.932778 6.721080 2.116604 8.980474 9.482947 1.095977 3.366727 2.674146 2.147912 3.808774 4.057229 6.205946 7.178323 8.481555 10.283534 6.966173 11.097196 12.408515 10.929204 12.943537 12.258538 8.152195 13.372355 9.299147 1.775620 0.000000 12.169515 11.022152 11.705133 3.332592 3.891912 4.434218 2.139390 6.669735 8.126733 3.378131 1.092984 2.722081 3.796761 2.106560 2.588367 4.570525 5.955529 6.846954 7.718891 6.580929 8.798943 9.914656 7.924021 10.071059 9.147087 7.923943 11.120721 8.560546 3.720566 4.226113 0.000000 13.277721 12.197198 12.633163 2.709865 4.340281 5.524859 2.119947 7.443664 8.582955 2.700322 1.097562 2.662219 3.255296 2.157657 3.277912 5.314700 6.482864 7.427998 8.613120 6.878171 9.757065 10.942308 8.826689 11.106680 10.121487 8.125578 12.185255 8.853731 2.520677 3.711415 1.777966 0.000000 12.350114 11.100729 11.354451 4.404079 2.622196 4.619777 2.130113 6.391617 6.935802 2.703081 2.700634 1.098289 4.106981 4.105486 2.156683 3.917646 4.781027 5.938301 7.737997 4.794113 8.704398 10.027095 8.304850 10.465881 9.682320 5.983768 11.127054 6.914255 2.482324 3.071764 3.116276 2.481043 0.000000 12.323671 10.822845 11.266028 4.804099 2.610978 4.595875 2.108395 6.696827 7.079168 2.636015 3.369678 1.097860 4.057520 4.556630 2.135484 3.900833 4.772292 6.097415 8.027168 4.567793 8.778011 10.119004 8.796187 10.734346 10.134816 5.806374 11.052703 6.914080 2.970047 2.424244 3.730217 3.665621 1.753443 0.000000 16.481167 15.067658 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3.097709 4.629136 4.818972 3.666971 2.471175 0.000000 15.733961 15.542276 14.909478 2.061866 6.538139 7.343750 3.440113 9.927426 11.131203 3.853595 2.191979 4.657025 3.333285 1.102367 5.225867 7.450530 8.756261 9.908617 11.075979 9.104571 12.368186 13.464684 11.031656 13.439427 12.261449 10.451331 14.830330 11.348203 4.096091 4.892120 2.550867 2.484793 4.786634 5.500880 4.112941 3.665748 1.810688 0.000000 11.229045 10.855738 10.277541 5.232186 2.122156 2.666055 2.747075 5.229060 6.441908 4.201718 2.963039 2.209660 5.095527 4.152753 1.104319 2.710516 4.087876 5.174825 6.469687 4.733100 7.716198 8.897022 6.663689 9.051093 8.012990 6.117789 10.214205 6.805554 4.735391 4.535110 2.290801 3.604135 2.591693 3.101626 6.132793 5.051210 4.073636 4.763475 0.000000 11.295429 10.601053 10.354000 5.443596 2.129993 2.682399 2.762083 5.223422 6.432292 3.891765 3.714278 2.191450 4.831489 4.695797 1.102911 2.719126 4.087866 5.169020 6.457737 4.733120 7.699611 8.877986 6.652545 9.032901 7.998928 6.113168 10.182761 6.796727 4.653005 3.787821 3.478538 4.490249 3.105326 2.484766 5.773623 4.566895 4.423278 5.578098 1.790966 0.000000 6.925234 6.503102 6.147276 9.533178 3.752846 1.789343 6.892037 1.038733 3.267088 8.173435 7.362078 5.926749 9.162909 8.461090 4.471825 2.380362 2.511070 2.021725 2.094929 3.918300 3.407284 4.535738 2.530374 4.770214 3.935361 4.688093 5.884482 4.371168 8.742263 8.092470 6.616928 7.937280 6.222674 6.223757 10.144798 8.883651 8.141027 9.041841 4.400055 4.400767 0.000000 10.077937 9.233120 8.392203 8.382560 2.369125 3.983484 5.587286 4.605783 3.923626 6.399964 6.288789 4.110328 7.861695 7.774282 3.780415 2.711008 2.163003 3.449407 5.949515 1.093174 6.546738 7.957963 6.984792 8.764868 8.320081 2.183531 8.807797 3.422724 6.426550 6.239225 6.046110 6.300092 3.822326 3.963898 8.572242 8.095115 8.011519 8.431561 4.376431 4.381423 4.617588 0.000000 4.043533 3.376824 2.536924 13.022221 6.610043 5.408135 10.239656 2.758979 2.194686 11.411502 10.756197 9.025863 12.589031 12.009510 7.783570 5.346589 4.302208 2.865711 2.168482 4.981840 1.090786 2.194404 3.437694 3.466044 3.926462 4.604211 2.743080 3.314983 11.808990 11.221396 10.045835 11.132763 9.084653 9.117414 13.499294 12.409574 11.808532 12.562636 7.858266 7.843101 3.779814 6.066996 0.000000 6.105693 6.063807 6.115242 10.797681 5.816235 3.546535 8.430280 2.606844 4.894413 9.748880 8.775733 7.723582 10.506121 9.627084 6.195300 4.520074 4.764149 3.981271 2.184409 6.155753 3.446133 3.898083 1.096794 3.438921 2.172263 6.783682 5.399501 6.191275 10.451419 9.697481 7.935576 9.491113 8.134005 8.098317 11.527884 10.050887 9.105264 10.131086 5.922536 5.916551 2.265454 6.883002 4.340143 0.000000 2.502913 3.359017 4.023233 15.109841 9.567348 7.558811 12.638265 5.355682 6.374266 13.929515 13.001682 11.761188 14.786938 13.932588 10.279423 8.179590 7.752330 6.401180 3.945095 8.848775 3.458215 2.182984 3.442214 1.093430 2.185497 8.814788 2.726391 7.635082 14.562716 13.798229 12.137758 13.620433 12.042799 12.020717 15.786224 14.347076 13.443436 14.396340 10.082377 10.064463 5.842535 9.848459 4.367933 4.346898 0.000000 4.869734 5.322196 5.798393 13.144267 8.284446 6.037528 10.880594 4.577406 6.424568 12.194976 11.177360 10.214784 12.880494 11.939517 8.684772 6.956112 6.982062 5.911115 3.449432 8.298773 3.930360 3.424458 2.167556 2.174653 1.094596 8.667293 4.685770 7.780448 12.926346 12.127250 10.298936 11.909804 10.619707 10.575703 13.903903 12.355430 11.346420 12.385649 8.376825 8.364701 4.607218 9.143326 5.020982 2.493932 2.518900 0.000000 9.389928 8.415802 7.356661 10.875947 4.821671 5.854407 8.117597 5.284231 3.422794 8.844913 8.782997 6.638350 10.339546 10.288555 6.287479 4.700180 3.450763 3.901034 6.295035 2.187967 6.331591 7.664874 7.618077 8.786099 8.748953 1.092728 8.098794 2.184707 8.771372 8.612237 8.506662 8.696339 6.263639 6.397932 10.984898 10.597157 10.549514 10.899214 6.808643 6.804617 5.769779 2.546889 5.497170 7.876398 9.789152 9.739004 0.000000 7.060488 6.089427 4.927476 12.587483 6.067910 6.150754 9.740228 4.456141 2.076562 10.663758 10.358446 8.303317 12.076263 11.813118 7.540736 5.352333 3.877841 3.317106 4.946457 3.421256 4.480847 5.637667 6.371408 6.923610 7.221094 2.189013 5.789727 1.096322 10.767927 10.422126 9.880475 10.439746 8.082862 8.177033 12.830696 12.164689 11.899921 12.401926 7.892385 7.881559 5.308963 4.350888 3.460933 6.951662 7.819829 8.294401 2.531945 0.000000 0.4450822 0.0477837 0.0441031 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= 290 290 290 290 290 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 112276 LenC2= 15268 LenP2D= 46406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.26D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 286 286 286 286 286 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1423.28441927389 -1423.43137707173 -0.146957797832 -1423.57395595802 -0.142578886289 -1422.42341000618 1.150545951835 -1423.59875108248 -1.175341076297 -1423.71957785189 -0.120826769416 -1423.72264138437 -0.003063532472 -1423.72316884802 -0.000527463653 -1423.72325630714 -0.000087459116 -1423.72327036337 -0.000014056232 -1423.72334417838 -0.000073815012 -1423.72335028990 -0.000006111517 -1423.72334784955 0.000002440352 -1423.72335075288 -0.000002903332 -1423.72335084901 -0.000000096132 -1423.72335085037 -0.000000001357 -1423.72335085064 -0.000000000270 -1423.72335085064 0.000000000000 -1423.72335085 18 1.419224114831e+03 -8.324690434356e+03 2.987336264653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36380677e+00 -6.25362591e-01 -8.14039382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 9 9 9 8 8 8 7 7 7 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 0.032809081 0.027137890 -0.006127092 -0.017790664 -0.001215391 0.043634552 0.009598734 -0.044501976 -0.013458133 -0.025526264 0.010840384 -0.018078807 -0.000397186 -0.028645554 -0.006894131 -0.002403571 0.052668484 0.017291680 0.007518826 0.000441881 0.008111185 -0.010052053 -0.001029133 -0.015063468 0.010449980 -0.003404396 0.000052778 -0.003267431 0.002130155 0.010600250 -0.005059406 0.012888412 0.008927407 0.007106658 -0.005049990 0.006470918 -0.004011709 -0.014177045 0.004089024 0.009229257 0.006462254 -0.005297781 -0.017514221 0.016360484 0.006964885 0.021882351 -0.037696709 -0.011528606 -0.049487561 0.012546140 0.011271877 0.051733729 0.034603399 -0.008876486 -0.006799966 -0.024478228 0.000327611 -0.009544069 -0.028211274 0.002449162 0.006029975 -0.011754713 0.012395556 -0.000176066 0.003033147 -0.001356899 -0.005315840 0.011240496 -0.008456458 0.014360905 0.012193364 -0.003158544 -0.002610854 0.003967187 -0.001548027 -0.008870682 -0.015469686 0.004198832 -0.017320202 0.011656723 -0.016859647 0.021033085 -0.002519262 -0.007162027 -0.004309605 -0.004705393 -0.012350054 0.002278837 -0.005364980 0.004210363 0.008067344 -0.000276678 0.001944301 -0.001041428 -0.001444500 -0.013875407 0.000745701 -0.002924859 -0.014166323 -0.002111292 -0.003479603 0.004975453 -0.005640465 -0.000728748 -0.003186047 0.004160618 0.000014771 0.010363729 0.005237312 0.001026820 0.009984487 -0.002532496 0.003539131 -0.004860585 -0.001422936 0.008532337 -0.000830872 -0.001602919 0.004977796 0.004754268 -0.004992130 0.006265385 0.005724869 -0.005794417 0.004537199 0.001014477 -0.002613899 -0.004190207 0.000487172 -0.005460518 0.000587733 -0.003918882 0.005273570 0.000615517 0.001673453 0.000729246 0.004588929 -0.003105450 -0.000035570 -0.006333271 0.000347305 0.005460212 -0.005254421 -0.002105871 0.052668484 0.013906682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1423.78059005623 -1423.78063431122 -0.000044254984 -1423.78072176239 -0.000087451171 -1423.78072622956 -0.000004467176 -1423.78072547084 0.000000758725 -1423.78072708198 -0.000001611145 -1423.78072749423 -0.000000412247 -1423.78072750278 -0.000000008550 -1423.78072750294 -0.000000000161 -1423.78072750301 -0.000000000065 -1423.78072750 10 1.417216162659e+03 -8.213740054951e+03 2.933254826459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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2.654954 2.690889 2.677628 2.813116 2.814449 3.106417 2.927006 2.874078 2.786478 2.935070 2.921627 2.975858 2.800808 2.803507 2.896971 2.875113 3.072038 3.111748 3.070184 3.042996 2.863553 2.840761 2.980134 2.883739 2.906493 2.589164 2.977813 2.971017 2.728961 2.846638 3.264637 2.729707 2.853259 2.698515 2.833535 3.059517 2.974131 3.042692 2.762700 2.838149 3.106544 2.773055 2.758466 3.062614 2.811674 2.855266 2.980642 3.055343 3.071066 3.309757 2.976710 3.411548 3.122537 3.172718 3.607965 3.979654 5.057084 5.183000 5.338363 6.326481 6.350578 6.450657 57.406994 57.407311 57.394924 57.404289 57.406159 57.406766 57.412338 57.402526 57.405496 57.403575 57.384346 57.393847 57.387339 57.389718 57.393418 57.395064 57.396487 57.386981 57.385181 80.071138 80.072589 80.070488 105.848130 105.847480 105.840001 135.440870 135.438375 135.432527 1.417216162659D+03 PT29591.800S Thu Jun 8 03:27:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F F F O O O N N N 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 -0.152869 -0.149929 -0.147562 -0.221575 -0.240398 -0.209906 -0.061691 -0.474711 0.004730 -0.364109 -0.353606 -0.371766 -0.332487 -0.344731 -0.294672 0.140037 0.088092 0.014132 0.566288 -0.250710 -0.457758 0.305830 -0.455642 -0.428922 -0.186325 -0.192182 0.242437 -0.353865 0.198863 0.220002 0.214276 0.200190 0.196572 0.232020 0.220703 0.198802 0.199101 0.220844 0.232093 0.248403 0.309565 0.274665 0.274662 0.237900 0.266922 0.237656 0.243694 0.256940 0.00000 -18.76638 -14.04559 -14.01405 -14.01082 -10.14189 -10.05267 -10.00731 -9.96954 -9.96951 -9.96014 -9.94961 -9.94788 -9.94743 -9.94400 -9.94291 -9.94063 -9.93502 -9.93492 -9.92687 -9.92424 -9.92354 -9.92228 -9.91634 -1.17622 -1.10292 -1.09471 -1.02928 -0.95106 -0.94026 -0.91522 -0.86142 -0.85586 -0.79721 -0.76543 -0.73253 -0.71896 -0.70967 -0.70842 -0.68398 -0.64728 -0.63493 -0.61638 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13102 0.86124 1.03000 0.91234 1.23181 1.33187 1.34667 0.39412 0.46099 0.47032 1.13104 0.86124 1.03097 0.91345 1.37653 1.38963 1.13852 0.48032 0.49343 0.35374 1.13102 0.86124 1.03016 0.91344 1.41599 1.16180 1.33266 0.50059 0.35810 0.46134 1.13243 0.85934 0.95042 0.90177 1.09790 1.28367 1.01840 0.34716 0.43438 0.22001 1.13237 0.85930 0.94741 0.90399 0.98323 1.17965 1.26015 0.17051 0.38688 0.45984 1.13249 0.85921 0.96648 0.88066 1.28595 1.05004 1.04952 0.45264 0.22616 0.41334 1.15938 0.83095 0.82755 0.74648 0.92678 1.10340 0.98456 0.10371 0.29068 0.12922 1.15908 0.83112 0.81757 0.77456 1.00116 0.99027 1.14357 0.17417 0.12220 0.45557 1.15968 0.83036 0.88119 0.74697 1.14097 0.93749 0.87034 0.28243 -0.07078 0.30863 1.17434 0.81421 0.73506 0.60782 0.83595 0.89407 0.90322 0.08414 0.13644 0.16826 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H H H H H H H H H H -0.170386 -0.168875 -0.166344 -0.245489 -0.283325 -0.316494 -0.102704 -0.469269 -0.087264 -0.353510 -0.343374 -0.356979 -0.311457 -0.315330 -0.268279 0.245038 0.033255 0.099849 0.455407 -0.243888 -0.447663 0.334955 -0.458290 -0.382006 -0.183144 -0.201801 0.243927 -0.313549 0.195308 0.213921 0.205992 0.200412 0.204183 0.220801 0.216935 0.194932 0.195358 0.217461 0.233680 0.247214 0.376385 0.277497 0.346674 0.244002 0.263942 0.234635 0.237886 0.249772 0.00000 -2.41458863e+00 -2.72096452e-01 1.19372465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1373 -0.6916 0.3034 6.1836 -212.2808 -143.9101 -162.9826 16.8570 -3.7475 -1.0370 -39.2230 29.1477 10.0752 16.8570 -3.7475 -1.0370 -39.0046 -19.0840 50.9992 62.5693 -17.4033 76.1061 -36.6583 7.5569 9.5349 12.0716 -30113.7823 -2412.6940 -482.3527 1307.9688 -271.1783 305.0176 17.1599 244.5449 -15.7817 -4441.8325 -4053.0479 -587.7621 -46.8684 108.8936 23.4453 0 -1423.7807275 7.148E-9 3.247E-6 -29.1613079,21.6706211,7.4906867,12.5327933,-2.7861699,-0.7709723 C01 [X(C19H20F3N3O3)] -2.4145886 -0.2720965 0.1193725 @ 0.000002280 0.000000991 -0.000005359 -0.000004966 0.000002207 -0.000015869 -0.000001160 -0.000004154 -0.000001905 0.000000153 -0.000000527 0.000004719 0.000002135 0.000004251 0.000000813 0.000002831 0.000007618 -0.000000535 0.000002305 0.000001827 0.000001560 0.000000380 -0.000003152 0.000000852 -0.000000139 -0.000001291 -0.000001430 0.000001408 -0.000000147 0.000003290 0.000000109 0.000001620 -0.000000217 -0.000000358 0.000001150 -0.000000303 -0.000000117 0.000003064 -0.000002026 0.000000652 0.000001217 -0.000000828 0.000001780 -0.000001354 0.000000374 -0.000005089 -0.000011392 -0.000000004 -0.000000191 0.000001838 0.000000964 -0.000001315 0.000001725 -0.000000576 -0.000000504 0.000002192 -0.000002062 -0.000000101 0.000000288 0.000004038 0.000002935 0.000001056 0.000000385 -0.000006702 -0.000009985 -0.000005900 -0.000000673 -0.000002100 -0.000003022 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AuxInfo=1/0/N:25,26,24,23,20,28,10,11,12,13,14,15,21,22,19,17,18,16,27,1,2,3,9,8,7,6,4,5/E:(7,8)(10,11)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,26.1/rA:48FFFOOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;s4s10;s4s11;s5s12;s5s6;s16;s8s9s17;s8;s17;s19;s21;s19;s22;s23s24;s20;s1s2s3s22;s9s26;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s20;s21;s23;s24;s25;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000072106 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H20F3N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.2168095999997 0 1 AuxInfo=1/0/N:25,26,24,23,20,28,10,11,12,13,14,15,21,22,19,17,18,16,27,1,2,3,9,8,7,6,4,5/E:(7,8)(10,11)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,26.1/rA:48FFFOOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;s4s10;s4s11;s5s12;s5s6;s16;s8s9s17;s8;s17;s19;s21;s19;s22;s23s24;s20;s1s2s3s22;s9s26;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s20;s21;s23;s24;s25;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28034.inp" -scrdir="/scratch/" chk=000072106-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000072106 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 19 19 19 16 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1 1 1 0 0 0 2 2 2 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 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| 0.000091 0.000022 0.077717 0.024878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.273646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2439.4883551260 320 752 320 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.2168095999997 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14.172282 13.802406 13.171576 2.481933 4.449102 5.610509 1.486722 8.178151 9.176595 2.440671 0.000000 12.724567 12.062167 11.518002 4.320116 2.422156 4.220664 1.479864 6.598930 7.262819 2.486003 2.480614 0.000000 16.087095 15.425795 15.098809 1.472436 6.136699 7.383229 2.471371 9.996480 10.970095 1.537925 2.867938 3.820053 0.000000 15.277519 14.947668 14.418573 1.472178 5.824050 6.711286 2.475379 9.350762 10.539551 2.872263 1.537747 3.819108 2.406122 0.000000 11.346794 10.755631 10.275855 5.270920 1.494085 2.721581 2.462111 5.224173 6.212459 3.743494 3.199532 1.533633 4.844327 4.446847 0.000000 9.013509 8.396610 7.843036 7.703540 1.388454 1.273220 4.894202 2.898775 3.811902 6.098656 5.500242 3.716745 7.271341 6.787476 2.446140 0.000000 8.205933 7.481749 6.771467 8.981402 2.396022 2.439306 6.130660 2.449612 2.464690 7.231634 6.750260 4.806683 8.515255 8.118773 3.768226 1.475006 0.000000 6.756775 6.064743 5.358917 10.248644 3.752596 2.966542 7.428973 1.383300 1.374109 8.579690 7.996599 6.173423 9.801863 9.305770 4.995542 2.552678 1.453915 0.000000 4.840314 4.510224 4.226210 11.625783 5.673803 3.883886 8.977394 1.413890 2.989795 10.239107 9.431978 7.959278 11.248794 10.533359 6.540945 4.288861 3.820551 2.546402 0.000000 8.999767 8.159008 7.301646 9.177824 2.757223 3.701523 6.334940 3.722357 2.830580 7.257210 7.002404 4.886711 8.670626 8.463376 4.250991 2.515436 1.417210 2.459611 5.000700 0.000000 3.682502 3.268478 2.826073 12.899023 6.710107 5.165522 10.188963 2.509956 2.916779 11.414472 10.665682 9.078748 12.497144 11.830079 7.730248 5.363175 4.574076 3.133633 1.420008 5.499300 0.000000 2.432810 2.440246 2.437824 14.063417 8.035646 6.324907 11.415034 3.770355 4.281265 12.663522 11.855961 10.367894 13.683039 12.953252 8.972090 6.666727 5.966411 4.536127 2.441129 6.910603 1.411661 0.000000 5.038313 5.002520 5.047156 11.677227 6.277135 4.149725 9.201038 2.410245 4.392840 10.504391 9.582249 8.368821 11.354405 10.523228 6.867017 4.910439 4.821961 3.755693 1.425647 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14.396339 10.082377 10.064462 5.842534 9.848459 4.367932 4.346898 0.000000 4.869734 5.322195 5.798393 13.144268 8.284446 6.037528 10.880594 4.577406 6.424568 12.194976 11.177361 10.214784 12.880494 11.939518 8.684772 6.956112 6.982062 5.911115 3.449432 8.298773 3.930360 3.424458 2.167557 2.174653 1.094596 8.667293 4.685769 7.780448 12.926347 12.127251 10.298936 11.909804 10.619708 10.575704 13.903903 12.355431 11.346421 12.385648 8.376826 8.364701 4.607218 9.143326 5.020982 2.493933 2.518899 0.000000 9.389928 8.415801 7.356661 10.875947 4.821672 5.854407 8.117597 5.284231 3.422794 8.844913 8.782998 6.638350 10.339546 10.288556 6.287480 4.700181 3.450763 3.901034 6.295036 2.187967 6.331591 7.664874 7.618077 8.786099 8.748953 1.092728 8.098794 2.184707 8.771373 8.612237 8.506663 8.696340 6.263640 6.397932 10.984898 10.597158 10.549515 10.899214 6.808643 6.804617 5.769780 2.546890 5.497171 7.876398 9.789152 9.739004 0.000000 7.060488 6.089428 4.927476 12.587482 6.067909 6.150754 9.740227 4.456142 2.076562 10.663758 10.358446 8.303317 12.076263 11.813118 7.540736 5.352333 3.877841 3.317106 4.946457 3.421255 4.480847 5.637667 6.371408 6.923611 7.221094 2.189012 5.789727 1.096323 10.767927 10.422126 9.880475 10.439745 8.082862 8.177033 12.830695 12.164689 11.899921 12.401925 7.892385 7.881558 5.308964 4.350888 3.460933 6.951662 7.819829 8.294401 2.531945 0.000000 C19H20F3N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.2168095999997 AuxInfo=1/0/N:25,26,24,23,20,28,10,11,12,13,14,15,21,22,19,17,18,16,27,1,2,3,9,8,7,6,4,5/E:(7,8)(10,11)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,26.1/rA:48FFFOOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;s4s10;s4s11;s5s12;s5s6;s16;s8s9s17;s8;s17;s19;s21;s19;s22;s23s24;s20;s1s2s3s22;s9s26;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s20;s21;s23;s24;s25;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4450822 0.0477836 0.0441031 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= 21736 NPrTT= 112276 LenC2= 15268 LenP2D= 46406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.26D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 286 286 286 286 286 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1423.36232028704 -1423.49845820440 -0.136137917367 -1423.64560846135 -0.147150256946 -1422.38431630164 1.261292159708 -1423.63634255120 -1.252026249560 -1423.77894848863 -0.142605937429 -1423.77994399338 -0.000995504748 -1423.78059156976 -0.000647576379 -1423.78067945281 -0.000087883050 -1423.78069188115 -0.000012428342 -1423.78068422102 0.000007660124 -1423.78068949358 -0.000005272560 -1423.78068517404 0.000004319545 -1423.78069031054 -0.000005136505 -1423.78069050932 -0.000000198779 -1423.78069051051 -0.000000001187 -1423.78069051057 -0.000000000058 -1423.78069051067 -0.000000000107 -1423.78069051 18 1.417216421222e+03 -8.213740597421e+03 2.933255130563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 7.82D+02 1.76D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 2.29D+02 3.55D+00. 144 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 9.71D-01 6.31D-02. 144 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 6.19D-04 2.93D-03. 107 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.02D-07 2.48D-05. 18 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 9.76D-12 3.06D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 2.48D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 704 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.867 27.972 281.896 3.353 -2.154 135.326 597.620 49.262 575.636 4.290 -11.264 220.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8190.200S Thu Jun 8 04:02:57 2017 -24.29449 -24.29441 -24.28722 -18.82641 -18.78334 -18.76637 -14.04558 -14.01404 -14.01080 -10.14189 -10.05266 -10.00730 -9.96954 -9.96951 -9.96014 -9.94961 -9.94788 -9.94743 -9.94399 -9.94291 -9.94064 -9.93501 -9.93491 -9.92687 -9.92424 -9.92354 -9.92228 -9.91634 -1.17622 -1.10292 -1.09471 -1.02928 -0.95106 -0.94025 -0.91521 -0.86142 -0.85585 -0.79721 -0.76542 -0.73253 -0.71896 -0.70967 -0.70842 -0.68398 -0.64728 -0.63493 -0.61638 -0.60358 -0.59767 -0.57585 -0.56403 -0.55624 -0.53985 -0.51781 -0.51549 -0.50727 -0.50289 -0.49402 -0.48968 -0.46374 -0.46046 -0.45690 -0.45128 -0.44559 -0.43397 -0.43029 -0.42814 -0.42449 -0.41873 -0.41034 -0.40275 -0.39735 -0.39561 -0.38160 -0.37868 -0.37739 -0.37711 -0.36967 -0.36552 -0.36328 -0.35864 -0.35617 -0.35466 -0.34734 -0.34526 -0.33893 -0.33706 -0.33137 -0.32517 -0.32278 -0.31918 -0.31300 -0.31204 -0.27970 -0.27460 -0.26507 -0.25677 -0.25566 -0.24548 -0.22485 -0.21195 -0.19749 -0.18473 -0.10994 -0.07472 -0.06443 -0.02902 -0.02073 0.02139 0.04225 0.04940 0.05261 0.05490 0.06878 0.07726 0.08272 0.08763 0.08973 0.09376 0.09620 0.10320 0.11328 0.11458 0.11837 0.11855 0.12258 0.12383 0.12871 0.13294 0.13769 0.14507 0.15159 0.15241 0.15582 0.15927 0.17142 0.17231 0.17850 0.18303 0.18677 0.19078 0.19263 0.19574 0.19677 0.20261 0.20966 0.21295 0.21645 0.22245 0.22704 0.22855 0.24052 0.24580 0.24907 0.25391 0.25690 0.26340 0.26773 0.27783 0.28186 0.28989 0.29244 0.30102 0.30291 0.30602 0.31033 0.31245 0.31488 0.31922 0.32278 0.32446 0.33114 0.33708 0.34088 0.34299 0.35375 0.35495 0.35800 0.36169 0.36467 0.36760 0.37298 0.37632 0.38072 0.38776 0.38947 0.39302 0.39889 0.40082 0.40732 0.41236 0.42141 0.42438 0.43071 0.43297 0.43560 0.45026 0.45683 0.45950 0.47267 0.47923 0.48034 0.50236 0.50608 0.51962 0.52751 0.53660 0.54058 0.57473 0.57532 0.59677 0.60352 0.60992 0.61079 0.62815 0.64430 0.65010 0.67703 0.67810 0.69443 0.70234 0.70518 0.72706 0.75096 0.75501 0.76941 0.77248 0.78477 0.80149 0.81512 0.81954 0.82662 0.83373 0.86203 0.87008 0.87444 0.88339 0.89151 0.89627 0.90482 0.90896 0.91244 0.92247 0.92937 0.94470 0.94719 0.95099 0.97356 0.97853 0.99623 1.00020 1.00304 1.03421 1.03827 1.04257 1.05112 1.05316 1.06591 1.08290 1.09337 1.09467 1.10837 1.11305 1.12185 1.12742 1.12920 1.13947 1.14776 1.16244 1.17416 1.18533 1.19049 1.20605 1.21204 1.23809 1.24721 1.28537 1.32089 1.34914 1.36529 1.38486 1.44443 1.46781 1.47643 1.50909 1.55266 1.68612 1.69839 1.75720 1.81445 1.85648 2.18273 22.22714 22.31736 22.41909 22.44766 22.45422 22.50640 22.53867 22.54464 22.55428 22.56116 22.57711 22.59185 22.62588 22.63796 22.63941 22.65733 22.70082 22.71862 22.77266 31.50207 31.51233 31.55622 41.50174 41.51509 41.53801 52.92164 52.94094 53.06902 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F F F O O O N N N 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 -0.170390 -0.168881 -0.166353 -0.245510 -0.283319 -0.316510 -0.102685 -0.469229 -0.087264 -0.353550 -0.343299 -0.356966 -0.311400 -0.315341 -0.268315 0.245064 0.033227 0.099864 0.455363 -0.243913 -0.447572 0.334876 -0.458257 -0.382073 -0.183137 -0.201806 0.243985 -0.313517 0.195313 0.213920 0.205978 0.200379 0.204189 0.220802 0.216925 0.194909 0.195354 0.217460 0.233679 0.247222 0.376375 0.277503 0.346648 0.243994 0.263964 0.234638 0.237888 0.249767 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 28 F F F O O O N N N C C C C C C C C C C C C C C C C C C C -0.170390 -0.168881 -0.166353 -0.245510 -0.283319 -0.316510 -0.102685 -0.092854 -0.087264 0.055684 0.063058 0.068025 0.100434 0.097472 0.212586 0.245064 0.033227 0.099864 0.455363 0.033591 -0.100924 0.334876 -0.214263 -0.118109 0.051501 0.036082 0.243985 -0.063750 0.00000 2.40845017e+00 3.36306429e-01 6.84570411e-02 3.75867193e+02 2.79723978e+01 2.81896355e+02 3.35288290e+00 -2.15429517e+00 1.35325641e+02 -10.3665 -0.0011 0.0005 0.0012 3.5208 4.0411 8.0819 15.1398 21.7268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0215 15.0384 21.4913 24.4147 31.3064 51.2693 61.7149 76.0638 92.6477 109.8708 117.0438 121.1707 130.4186 151.2847 180.0152 201.6562 224.7852 238.4022 260.8470 282.0484 286.8642 309.0801 310.3459 329.3701 332.6792 367.2953 383.7533 395.9957 414.6600 430.9399 438.3278 453.3073 470.3076 487.1144 512.4340 525.8027 526.9356 578.8749 600.4771 608.1911 626.1425 649.7445 683.7176 692.4859 700.8354 705.1837 757.4666 768.9076 790.3539 800.5753 800.8823 811.8870 815.4994 842.5194 853.0362 887.1940 896.0798 904.4261 917.6454 923.3406 957.3432 958.3828 981.3209 983.9293 985.1668 985.3284 1000.1285 1016.3131 1025.5936 1028.2912 1050.4705 1054.9574 1057.8182 1062.0428 1082.6009 1092.7705 1108.0333 1112.5652 1128.4609 1139.1591 1151.4934 1185.8886 1189.0780 1189.1579 1205.6607 1216.0576 1252.2625 1263.9775 1269.5549 1286.5189 1289.2608 1294.8012 1305.0157 1318.8307 1331.2984 1336.3834 1348.7445 1355.0752 1364.8584 1370.8341 1390.4253 1398.4637 1413.6486 1435.7902 1444.3281 1447.5473 1451.7674 1453.9881 1459.0466 1469.0859 1473.8504 1482.4728 1511.8542 1559.1233 1589.3073 1595.2098 1619.6748 1647.1869 2868.6327 2875.3732 2902.5382 2956.7245 2960.5594 3023.5956 3031.1148 3035.1121 3045.4259 3083.2713 3086.5009 3098.8791 3127.0690 3131.8736 3154.8995 3167.2477 3178.1320 3187.0519 3189.1674 3240.1408 3.0608 8.0254 13.3754 7.1252 5.8414 5.4464 5.6347 5.3436 5.6271 3.8084 6.3891 4.7284 6.7107 3.6521 5.2436 6.4446 4.8441 1.9350 4.6072 5.4215 4.8622 6.7849 4.2142 4.2095 4.5176 9.0911 2.3329 5.4988 3.3631 5.3872 4.8360 6.8074 2.7526 4.8962 8.5965 7.5912 3.1360 7.5419 1.9747 11.7250 5.7850 6.5740 7.2274 6.3422 2.1823 7.7537 3.6970 2.7280 1.2426 5.5405 1.5218 1.8080 4.1641 1.6049 6.4764 1.2224 3.4155 3.6551 1.3530 6.4047 1.4784 1.4980 1.5062 4.7232 3.1511 1.6115 2.6948 6.1183 3.4683 2.9880 2.4572 2.9705 1.7665 2.3633 2.7649 3.5129 2.3372 1.7341 1.9232 2.4524 1.7441 1.4692 1.2423 1.0675 1.3291 2.4218 1.3374 2.0484 1.3057 2.0784 1.2893 1.3041 1.8274 1.4473 2.0838 1.7525 1.3802 2.3726 1.4775 1.2737 3.4368 1.6535 3.5542 2.7107 1.0825 1.0800 1.0981 3.6805 1.0985 1.0874 2.5455 1.0854 4.7080 7.9484 4.7586 6.7867 6.3463 1.8203 1.0703 1.0691 1.0697 1.0665 1.0665 1.0595 1.0893 1.0899 1.0893 1.0964 1.0981 1.1083 1.0893 1.0905 1.0917 1.0902 1.0976 1.0994 1.0934 1.0807 0.0001 0.0011 0.0036 0.0025 0.0034 0.0084 0.0126 0.0182 0.0285 0.0271 0.0516 0.0409 0.0673 0.0492 0.1001 0.1544 0.1442 0.0648 0.1847 0.2541 0.2357 0.3819 0.2391 0.2691 0.2946 0.7226 0.2024 0.5080 0.3407 0.5894 0.5474 0.8242 0.3587 0.6845 1.3300 1.2365 0.5130 1.4890 0.4195 2.5553 1.3363 1.6352 1.9906 1.7919 0.6315 2.2718 1.2497 0.9503 0.4573 2.0922 0.5751 0.7022 1.6316 0.6712 2.7766 0.5669 1.6158 1.7616 0.6713 3.2172 0.7983 0.8107 0.8546 2.6941 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