Gaussian 09 GINC-KIMIK2156 CBGUSER 000150006 EM64L-G09RevD.01 3-Sep-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 363.20940959999973 0 1 AuxInfo=1/0/N:27,26,18,19,22,23,16,11,15,21,13,12,20,14,17,25,24,1,2,3,10,6,7,8,9,5,4/E:(3,4)(5,6)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2,26.1/rA:43FFFOO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s7s11;s6;s7s13;s12;s13;s8s10s14;s15;s15;s8s9s16;;s18s21;s19s21;s1s2s3s21;s4s5s9;s4;s26;s11;s11;s6;s16;s18;s19;s22;s23;s9;s10;s10;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23944.inp" -scrdir="/scratch/" chk=000150006.chk nprocshared=12 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 000150006 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 19 19 19 16 16 14 14 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 18 18 19 19 21 21 21 22 23 26 26 26 27 27 27 24 24 24 25 26 25 11 13 30 12 14 17 20 20 25 36 17 37 38 12 28 29 15 14 16 17 18 19 20 31 22 32 23 33 22 23 24 34 35 27 39 40 41 42 43 1.3661 1.3658 1.3648 1.3695 1.4323 1.225 1.4472 1.3833 1.0131 1.3001 1.4014 1.3513 1.3497 1.4001 1.3897 1.0173 1.4184 1.0126 1.0125 1.522 1.0959 1.0945 1.4947 1.3967 1.3954 1.3901 1.3919 1.3918 1.3862 1.0866 1.3949 1.0857 1.395 1.0866 1.3948 1.3948 1.4915 1.0865 1.0868 1.5138 1.0957 1.0957 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 11 11 13 12 17 20 20 25 17 17 37 6 6 6 12 12 28 7 7 11 6 6 14 7 7 13 12 12 18 13 13 20 8 8 10 15 15 22 15 15 23 8 8 9 22 22 23 18 18 21 19 19 21 1 1 1 2 2 3 4 4 5 4 4 4 27 27 39 26 26 26 41 41 42 4 6 6 6 7 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109.4395 109.7425 109.7404 109.4454 110.9615 110.6042 110.5998 108.8465 108.8466 106.868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 25 25 25 13 13 13 30 30 30 11 11 30 30 14 14 12 12 20 20 17 17 25 25 36 36 20 20 36 36 37 37 38 38 6 6 28 28 29 29 7 7 11 11 6 6 16 16 6 6 14 14 7 7 13 13 12 12 19 19 12 12 18 18 13 13 31 31 15 15 32 32 15 15 33 33 23 23 24 24 22 22 24 24 22 22 22 23 23 23 4 4 4 39 39 39 40 40 40 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 25 25 26 26 26 11 11 11 11 11 11 13 13 13 13 12 12 14 14 17 17 20 20 20 20 20 20 25 25 25 25 17 17 17 17 12 12 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 5 9 27 39 40 12 28 29 12 28 29 14 16 14 16 11 15 13 17 10 14 9 16 8 16 8 16 4 5 4 5 8 14 8 14 7 15 7 15 7 15 18 19 18 19 7 17 7 17 20 31 20 31 8 10 8 10 22 32 22 32 23 33 23 33 8 9 8 9 21 34 21 34 21 35 21 35 18 34 18 34 19 35 19 35 1 2 3 1 2 3 41 42 43 41 42 43 41 42 43 -0.0038 179.9606 -179.9976 -59.9611 59.9734 26.5009 -93.067 148.7223 -172.6169 67.8153 -50.3955 -17.3432 164.5643 -178.1987 3.7088 2.7712 -179.23 8.9074 -173.4136 -179.7269 0.5745 179.708 -0.3774 -0.0847 179.995 179.9448 0.0245 -179.9608 0.0019 0.0098 179.9725 152.6362 -27.6462 0.7928 -179.4895 -19.9261 162.0631 99.9608 -78.05 -141.6494 40.3398 -148.1017 31.8352 29.992 -150.0711 -1.6184 -179.3462 176.5193 -1.2085 179.4959 -1.0001 1.3901 -179.1059 -177.5505 2.7525 0.2171 -179.4798 179.932 0.6959 -0.0044 -179.2405 -179.943 0.4911 -0.0065 -179.5725 -0.6007 179.3146 179.9003 -0.1843 0.0105 -179.8346 179.2732 -0.5719 0.0114 -179.9009 179.5886 -0.3238 -0.0056 179.8361 179.9801 -0.1782 -0.0053 179.9061 -179.991 -0.0797 0.0023 120.0953 -119.9542 179.988 -59.919 60.0315 -179.994 -59.0905 59.1052 60.1519 -178.9446 -60.7489 -60.1509 60.7526 178.9484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 258 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 43 43 43 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= 18915 NPrTT= 98518 LenC2= 13473 LenP2D= 41892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.25D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00056 0.00177 0.00442 0.00598 0.00723 0.01077 0.01290 0.01424 0.01584 0.01623 0.01693 0.01754 0.01768 0.01954 0.01968 0.02029 0.02074 0.02089 0.02104 0.02158 0.02173 0.02189 0.02213 0.02219 0.02252 0.02257 0.02384 0.02502 0.03371 0.03617 0.04802 0.05450 0.05566 0.05673 0.05822 0.06286 0.06721 0.09941 0.10464 0.11051 0.11145 0.11350 0.13554 0.15210 0.15599 0.15759 0.15856 0.15966 0.15981 0.15998 0.16008 0.16017 0.16026 0.16036 0.16126 0.19936 0.21299 0.21831 0.22126 0.22137 0.22621 0.22842 0.23146 0.23750 0.23769 0.24454 0.24705 0.24853 0.24927 0.25048 0.25160 0.25181 0.25278 0.25721 0.26600 0.27771 0.29248 0.31036 0.31278 0.33153 0.33447 0.34087 0.34171 0.34220 0.34236 0.34309 0.34418 0.34769 0.35172 0.35183 0.35244 0.35301 0.35510 0.38366 0.38685 0.40230 0.42132 0.42352 0.42966 0.43148 0.43867 0.44150 0.44786 0.45030 0.45535 0.45589 0.45706 0.46064 0.46373 0.46798 0.47131 0.47488 0.47874 0.48304 0.49828 0.50081 0.50644 0.52008 0.52904 0.54788 0.64558 0.92375 RFO step: Lambda=-2.71923723D-08. 1 2 3 0.00172884 0.00000142 0.00000000 0.00000117 0.00000038 0.00000038 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 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 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 2.67755 2.70202 2.68011 2.68503 2.81269 2.35274 2.78769 2.61405 1.92645 2.50372 2.63391 2.58488 2.56036 2.66720 2.64271 1.93131 2.58970 1.92370 1.92228 2.90985 2.09590 2.10778 2.78770 2.70928 2.67045 2.71316 2.69506 2.69755 2.69289 2.07035 2.66057 2.06781 2.64873 2.06539 2.66997 2.68287 2.82946 2.06784 2.06840 2.88322 2.08845 2.08907 2.08861 2.08549 2.08535 2.00497 2.15788 2.05004 2.06909 2.10527 2.04704 2.26035 2.03857 1.98425 2.07424 2.07266 2.13595 1.94480 1.90513 1.93812 1.91030 1.90237 1.86113 2.14142 2.08378 2.05738 2.04971 2.15127 2.08187 2.13614 2.08973 2.05640 2.12400 2.09835 2.06080 2.05288 2.11585 2.11445 2.04335 2.15020 2.08963 2.11168 2.10649 2.06498 2.11453 2.05925 2.10940 2.06469 2.17788 2.04061 2.09342 2.09718 2.09181 2.09349 2.09774 2.09190 2.09242 2.09890 2.09184 1.83986 1.86208 1.97268 1.83637 1.97124 1.97031 2.16795 1.84082 2.27442 1.86342 1.89548 1.89375 1.96237 1.96071 1.88613 1.91518 1.93735 1.93570 1.89031 1.89078 1.89328 0.00773 -3.13280 -3.08196 -0.96200 1.08422 -0.27194 -2.38380 1.85242 2.99080 0.87893 -1.16803 0.16483 -3.00462 -3.09915 0.01458 -0.04615 3.13343 -0.08948 3.09926 3.13476 -0.00656 -3.13756 0.00936 0.01250 -3.13400 -3.12342 0.01326 -3.12547 0.01728 0.01060 -3.12984 -3.12971 0.01163 -0.01538 3.12595 0.21213 -2.96691 2.32097 -0.85807 -1.93283 1.17132 3.04838 -0.08508 -0.05704 3.09268 0.03301 3.12832 -3.08187 0.01343 -3.12429 0.02016 -0.01105 3.13341 3.09196 -0.04936 -0.00462 3.13724 -3.13929 -0.00684 -0.00566 3.12679 3.14061 -0.00497 0.00685 -3.13872 -0.00056 -3.13689 3.13817 0.00185 0.00205 3.13281 -3.13062 0.00015 -0.00440 -3.13828 3.14129 0.00741 0.00057 -3.13023 -3.09855 0.05383 0.00060 3.13451 3.09985 -0.04943 -0.46106 1.62592 -2.57656 2.72296 -1.47324 0.60746 -3.13898 -1.05019 1.05587 1.06721 -3.12718 -1.02113 -1.06506 1.02373 3.12979 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00085 -0.00060 -0.00070 -0.00044 -0.00074 -0.00048 0.00027 0.00033 0.00003 0.00008 -0.00003 0.00014 -0.00022 -0.00004 -0.00019 -0.00023 0.00000 -0.00004 0.00023 0.00020 0.00006 0.00003 0.00003 0.00007 -0.00003 0.00002 -0.00005 0.00004 0.00001 0.00010 0.00004 0.00004 0.00008 0.00008 0.00010 -0.00005 0.00005 -0.00010 -0.00006 0.00018 -0.00015 0.00009 -0.00015 0.00001 0.00015 0.00030 0.00013 -0.00011 -0.00016 -0.00039 0.00207 0.00216 0.00205 0.00236 0.00245 0.00234 0.00012 0.00011 0.00010 0.00011 0.00010 0.00009 0.00010 0.00009 0.00008 -0.00003 -0.00005 0.00013 0.00008 0.00006 -0.00002 0.00011 0.00010 0.00001 0.00002 -0.00007 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00009 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00002 -0.00010 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00021 0.00011 0.00013 0.00006 -0.00001 -0.00008 0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00006 -0.00008 -0.00012 0.00005 -0.00002 0.00024 -0.00023 -0.00006 0.00029 -0.00009 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00006 0.00001 0.00005 -0.00001 0.00028 -0.00028 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00005 0.00001 0.00007 -0.00006 0.00002 -0.00008 0.00003 0.00005 -0.00008 0.00003 -0.00006 -0.00005 0.00001 0.00002 0.00004 0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00009 -0.00010 -0.00011 -0.00215 -0.00212 -0.00229 -0.00246 -0.00244 -0.00261 0.00095 0.00090 0.00127 0.00122 -0.00052 -0.00040 -0.00092 -0.00038 -0.00002 0.00004 0.00024 0.00002 -0.00015 0.00005 -0.00010 0.00010 0.00021 0.00019 0.00016 0.00014 0.00028 0.00021 -0.00032 -0.00039 0.00194 0.00181 0.00184 0.00171 0.00214 0.00201 -0.00079 -0.00063 -0.00066 -0.00051 0.00071 0.00018 0.00076 0.00023 -0.00011 0.00005 -0.00017 -0.00001 -0.00069 -0.00062 -0.00017 -0.00010 0.00015 0.00008 0.00000 -0.00007 -0.00011 -0.00008 0.00004 0.00007 0.00004 -0.00018 -0.00012 -0.00033 0.00002 -0.00008 0.00010 0.00000 -0.00010 0.00010 -0.00013 0.00007 -0.00009 0.00001 0.00001 0.00010 0.00013 -0.00008 0.00005 -0.00015 0.00354 0.00367 0.00354 0.00363 0.00376 0.00363 0.00009 0.00010 0.00007 0.00014 0.00015 0.00011 0.00006 0.00007 0.00004 2.67752 2.70197 2.68023 2.68510 2.81275 2.35272 2.78780 2.61414 1.92646 2.50375 2.63384 2.58489 2.56032 2.66720 2.64266 1.93132 2.58972 1.92371 1.92228 2.90984 2.09581 2.10775 2.78768 2.70930 2.67043 2.71313 2.69503 2.69759 2.69289 2.07034 2.66058 2.06783 2.64869 2.06540 2.66996 2.68289 2.82936 2.06783 2.06842 2.88325 2.08844 2.08906 2.08860 2.08549 2.08535 2.00501 2.15767 2.05015 2.06922 2.10534 2.04703 2.26027 2.03860 1.98430 2.07424 2.07267 2.13592 1.94474 1.90505 1.93801 1.91035 1.90235 1.86136 2.14119 2.08372 2.05767 2.04962 2.15137 2.08186 2.13614 2.08972 2.05639 2.12405 2.09830 2.06081 2.05288 2.11586 2.11444 2.04336 2.15021 2.08962 2.11168 2.10652 2.06495 2.11452 2.05927 2.10939 2.06463 2.17789 2.04066 2.09341 2.09746 2.09153 2.09350 2.09778 2.09185 2.09243 2.09889 2.09184 1.83991 1.86209 1.97275 1.83630 1.97125 1.97022 2.16798 1.84087 2.27434 1.86346 1.89543 1.89369 1.96238 1.96073 1.88617 1.91523 1.93734 1.93570 1.89030 1.89077 1.89326 0.00773 -3.13281 -3.08205 -0.96210 1.08411 -0.27408 -2.38592 1.85012 2.98834 0.87650 -1.17064 0.16578 -3.00372 -3.09788 0.01580 -0.04668 3.13303 -0.09039 3.09889 3.13474 -0.00652 -3.13732 0.00939 0.01235 -3.13395 -3.12352 0.01336 -3.12526 0.01748 0.01076 -3.12969 -3.12943 0.01184 -0.01570 3.12557 0.21407 -2.96510 2.32281 -0.85636 -1.93069 1.17332 3.04760 -0.08572 -0.05770 3.09217 0.03373 3.12850 -3.08111 0.01366 -3.12440 0.02021 -0.01121 3.13340 3.09127 -0.04998 -0.00479 3.13714 -3.13914 -0.00676 -0.00565 3.12672 3.14050 -0.00505 0.00689 -3.13866 -0.00053 -3.13707 3.13805 0.00151 0.00207 3.13274 -3.13052 0.00015 -0.00451 -3.13818 3.14115 0.00748 0.00049 -3.13022 -3.09855 0.05393 0.00072 3.13443 3.09990 -0.04958 -0.45752 1.62959 -2.57302 2.72659 -1.46949 0.61109 -3.13889 -1.05008 1.05594 1.06735 -3.12703 -1.02101 -1.06500 1.02381 3.12983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.009734 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.170335e-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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 18 18 19 19 21 21 21 22 23 26 26 26 27 27 27 24 24 24 25 26 25 11 13 30 12 14 17 20 20 25 36 17 37 38 12 28 29 15 14 16 17 18 19 20 31 22 32 23 33 22 23 24 34 35 27 39 40 41 42 43 1.4169 1.4298 1.4183 1.4209 1.4884 1.245 1.4752 1.3833 1.0194 1.3249 1.3938 1.3679 1.3549 1.4114 1.3985 1.022 1.3704 1.018 1.0172 1.5398 1.1091 1.1154 1.4752 1.4337 1.4131 1.4357 1.4262 1.4275 1.425 1.0956 1.4079 1.0942 1.4016 1.093 1.4129 1.4197 1.4973 1.0943 1.0946 1.5257 1.1052 1.1055 1.1052 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 11 11 13 12 17 20 20 25 17 17 37 6 6 6 12 12 28 7 7 11 6 6 14 7 7 13 12 12 18 13 13 20 8 8 10 15 15 22 15 15 23 8 8 9 22 22 23 18 18 21 19 19 21 1 1 1 2 2 3 4 4 5 4 4 4 27 27 39 26 26 26 41 41 42 4 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 13 30 30 14 20 25 36 36 37 38 38 12 28 29 28 29 29 11 15 15 14 16 16 13 17 17 18 19 19 20 31 31 10 14 14 22 32 32 23 33 33 9 16 16 23 24 24 21 34 34 21 35 35 2 3 21 3 21 21 5 9 9 27 39 40 39 40 40 41 42 43 42 43 43 114.8762 123.6374 117.4585 118.5503 120.6234 117.2865 129.5084 116.8016 113.6892 118.8454 118.7544 122.3808 111.4286 109.1559 111.0462 109.4522 108.9976 106.6347 122.6944 119.3918 117.8795 117.44 123.2589 119.2822 122.3916 119.7326 117.823 121.6963 120.2269 118.0752 117.6216 121.2293 121.1489 117.0751 123.1977 119.7273 120.9906 120.6929 118.3145 121.1536 117.9864 120.8595 118.2978 124.7834 116.9181 119.9442 120.1594 119.8517 119.9483 120.1919 119.8569 119.887 120.2582 119.8533 105.4161 106.6894 113.0261 105.2161 112.9435 112.8902 124.2143 105.4711 130.3145 106.7663 108.6032 108.5038 112.4356 112.3403 108.0671 109.7319 111.0022 110.9073 108.3067 108.3336 108.4772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 25 25 25 13 13 13 30 30 30 11 11 30 30 14 14 12 12 20 20 17 17 25 25 36 36 20 20 36 36 37 37 38 38 6 6 28 28 29 29 7 7 11 11 6 6 16 16 6 6 14 14 7 7 13 13 12 12 19 19 12 12 18 18 13 13 31 31 15 15 32 32 15 15 33 33 23 23 24 24 22 22 24 24 22 22 22 23 23 23 4 4 4 39 39 39 40 40 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 25 25 26 26 26 11 11 11 11 11 11 13 13 13 13 12 12 14 14 17 17 20 20 20 20 20 20 25 25 25 25 17 17 17 17 12 12 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 5 9 27 39 40 12 28 29 12 28 29 14 16 14 16 11 15 13 17 10 14 9 16 8 16 8 16 4 5 4 5 8 14 8 14 7 15 7 15 7 15 18 19 18 19 7 17 7 17 20 31 20 31 8 10 8 10 22 32 22 32 23 33 23 33 8 9 8 9 21 34 21 34 21 35 21 35 18 34 18 34 19 35 19 35 1 2 3 1 2 3 41 42 43 41 42 43 41 42 0.4429 -179.496 -176.5832 -55.1186 62.1213 -15.5808 -136.582 106.1357 171.3603 50.3592 -66.9231 9.4439 -172.1523 -177.5683 0.8355 -2.6443 179.5324 -5.1266 177.5747 179.6087 -0.376 -179.7691 0.5364 0.7164 -179.565 -178.9586 0.76 -179.076 0.9903 0.6072 -179.3264 -179.319 0.6663 -0.8814 179.1039 12.1542 -169.9914 132.982 -49.1636 -110.743 67.1114 174.6595 -4.8748 -3.2682 177.1975 1.8916 179.2393 -176.5781 0.7696 -179.0087 1.1551 -0.6328 179.531 177.156 -2.8283 -0.2649 179.7508 -179.8682 -0.3918 -0.3242 179.1521 179.9436 -0.2846 0.3926 -179.8355 -0.0323 -179.7306 179.804 0.1057 0.1173 179.497 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.20940959999973 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2.520310 0.000000 4.838780 5.359705 5.770658 10.978623 10.382299 4.022063 4.089122 7.495870 8.753800 6.876098 2.574378 2.777628 5.055421 5.046341 2.196458 6.395655 6.412751 1.094236 3.449473 7.453780 3.422580 2.154301 3.918378 4.675556 9.994463 12.373428 13.323742 2.214167 2.416286 4.462524 6.762031 0.000000 5.823580 5.296995 4.907748 9.979587 8.521349 5.066362 2.486073 5.725761 7.856835 3.922911 4.227826 2.700807 4.950461 3.792262 2.167148 6.208248 4.363144 3.429893 1.092957 6.466357 3.439824 3.916206 2.175027 4.697029 8.662191 11.084675 12.381363 4.632632 4.694926 6.048035 7.129541 4.346584 0.000000 2.488170 3.436869 4.003247 13.273098 12.458110 6.439357 5.853659 9.520499 11.031381 8.445313 4.975958 4.706372 7.351473 7.064680 3.457112 8.737752 8.297085 2.174664 3.917616 9.677980 2.175550 1.094256 3.443548 2.732494 12.202209 14.624405 15.652874 4.578400 4.802285 6.927154 9.187246 2.477283 5.010417 0.000000 4.054975 3.304559 2.562177 12.492999 10.988280 7.165369 4.898695 8.231607 10.366911 6.308776 6.023731 4.685548 7.309431 6.260954 3.455605 8.632703 6.868654 3.918951 2.169975 8.971926 2.181900 3.442725 1.094552 2.732818 11.170399 13.585141 14.893003 6.146122 6.286528 8.067074 9.491890 5.012835 2.513825 4.345701 0.000000 13.279123 13.116213 13.147402 2.230652 3.223350 4.922533 6.108945 3.279383 1.022008 5.596535 6.340825 6.765828 3.948331 4.726985 8.234558 2.542801 4.404756 9.150597 8.945489 2.082655 11.072343 10.529191 10.345305 12.564010 2.036825 3.718555 4.431441 6.984820 6.807959 4.839320 2.327071 8.915138 8.486061 11.277866 10.974673 0.000000 8.732797 8.270898 7.741462 7.513417 5.754803 4.922661 2.429810 3.259025 5.618650 1.017978 4.921597 3.693317 4.018183 2.597891 4.330038 4.751639 2.064069 5.746302 3.955821 4.382827 6.375879 6.625487 5.142296 7.660614 6.116471 8.442967 9.835202 5.704822 5.473809 5.896853 5.839281 6.334074 2.987601 7.690002 5.313724 6.454663 0.000000 10.515160 10.015901 9.479532 6.317259 4.281202 5.726524 3.823980 2.503733 4.769731 1.017228 6.120033 5.147747 4.517600 3.344683 6.006670 4.728986 2.062518 7.409169 5.731138 3.851474 8.157492 8.367070 6.917127 9.437944 4.897258 7.040518 8.503528 6.951917 6.686400 6.578635 5.797960 7.891417 4.757836 9.418502 7.033878 5.737735 1.783300 0.000000 16.441537 16.190003 15.879515 2.118079 2.655740 8.764505 9.061994 5.385911 3.943487 7.291894 10.033937 10.064694 7.542255 7.736542 11.439564 6.324376 6.725598 12.575941 11.792430 5.148017 14.140245 13.869397 13.155927 15.582659 2.676104 1.105160 2.199158 10.825703 10.442887 8.883127 6.446906 12.542667 11.060494 14.743445 13.538132 4.199236 8.305147 6.819145 0.000000 16.530750 16.062160 15.967742 2.117048 2.755002 8.777018 9.111495 5.465162 3.965898 7.393106 10.087617 10.109077 7.572819 7.793033 11.478045 6.340358 6.804760 12.626768 11.813544 5.188653 14.171063 13.915185 13.174267 15.603908 2.726826 1.105490 2.198232 10.748356 10.661792 8.871186 6.435735 12.607593 11.069654 14.797966 13.545424 4.187935 8.401740 6.933246 1.789215 0.000000 18.514671 18.221148 18.089691 3.391068 4.893611 10.404268 11.127615 7.524092 5.634013 9.590003 11.790802 12.023083 9.320200 9.755653 13.449937 7.969628 8.891878 14.502982 13.919109 7.012080 16.221172 15.844156 15.304488 17.686201 4.588035 2.165201 1.105242 12.461844 12.226100 10.322502 7.802202 14.357709 13.242677 16.662517 15.746015 5.496641 10.603937 9.172861 2.546687 2.544673 0.000000 17.602277 17.282980 17.335566 2.675308 4.711912 9.265703 10.300386 6.904982 4.757291 9.123068 10.703771 11.077747 8.299309 8.917479 12.527383 6.908620 8.243980 13.497015 13.112295 6.156146 15.335110 14.862374 14.507169 16.811891 4.035246 2.180081 1.103596 11.269397 11.189259 9.076444 6.587239 13.275065 12.521361 15.629585 15.028990 4.392770 10.107482 8.865644 3.114401 2.548239 1.790457 0.000000 17.519827 17.403218 17.255358 2.676565 4.654298 9.255518 10.257720 6.843066 4.739649 9.041670 10.654781 11.038582 8.272857 8.869248 12.493430 6.895432 8.179490 13.450932 13.094367 6.122988 15.307885 14.820932 14.491603 16.793407 4.001476 2.178827 1.103518 11.344977 10.982372 9.089988 6.599928 13.215014 12.514198 15.579490 15.023367 4.405014 10.027832 8.776842 2.547092 3.112971 1.790698 1.790980 0.000000 0.7984005 0.0477058 0.0454803 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= 268 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 98518 LenC2= 13365 LenP2D= 41450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.71D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 267 267 267 268 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1379.04816098937 -1379.19615102394 -0.147990034575 -1379.31519722719 -0.119046203243 -1376.64956487181 2.665632355371 -1379.07061523719 -2.421050365372 -1379.48158276507 -0.410967527881 -1379.51913229931 -0.037549534243 -1379.52482007677 -0.005687777461 -1379.52582872936 -0.001008652587 -1379.52589227605 -0.000063546694 -1379.52589426452 -0.000001988472 -1379.52594921708 -0.000054952552 -1379.52594893111 0.000000285968 -1379.52594959147 -0.000000660360 -1379.52594970616 -0.000000114696 -1379.52594974235 -0.000000036182 -1379.52594974368 -0.000000001334 -1379.52594974379 -0.000000000106 -1379.52594974378 0.000000000009 -1379.52594974 19 1.374936616641e+03 -7.809707722452e+03 2.766881898171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060897977. IVT= 297684 IEndB= 297684 NGot= 2818572288 MDV= 1771583224 LenX= 1771583224 LenY= 1771491579 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43901122e+00 2.21779370e+00 3.22372937e-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 9 9 9 8 8 7 7 7 7 7 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 -0.018073244 0.032812317 -0.021641588 -0.004759246 -0.042515615 -0.018932064 -0.013443216 -0.002379723 0.046219077 0.002154319 0.036557482 0.005500789 -0.001381692 -0.037108024 -0.005552828 0.007468021 -0.012402956 0.004995809 0.006619710 -0.013954377 0.003653455 0.005075144 -0.006622585 -0.002672258 0.006712328 0.008590884 0.001463829 0.015522720 0.022010646 0.006677665 -0.007201789 0.006600565 -0.003227698 -0.018459577 0.001950062 0.004274056 0.005653027 0.025307348 0.005140906 -0.025493431 0.003378832 -0.000542277 0.039103662 0.010005082 -0.000751843 -0.001552995 0.021022820 0.003493711 -0.003905116 -0.054719699 -0.006167969 -0.010522441 0.010565605 -0.004473847 -0.007583690 -0.017034814 0.008350791 0.013157128 -0.016694519 -0.003622917 -0.008948226 0.003399956 -0.004558616 -0.003150464 0.010282201 -0.007161357 0.002209425 -0.011512853 0.006709260 0.024916326 0.008699062 -0.003169420 -0.018816202 0.005661669 0.000585257 0.021975603 -0.013022186 -0.001672329 -0.002782922 0.009798192 0.001466587 -0.007836611 0.006117200 -0.012229348 -0.006899513 0.003935261 0.001841648 0.001424134 0.004344084 0.001241240 0.002835733 0.005714000 0.000995233 0.003733537 0.004399197 -0.002129167 0.006267412 -0.000287551 0.000288996 -0.005212597 0.001473805 -0.001867083 -0.002818467 -0.004378848 0.002740500 0.002853308 0.003077967 0.000587762 -0.008366849 0.002638672 -0.004432472 0.006359267 -0.002612573 0.000528307 -0.002290172 -0.007463851 0.002073794 -0.002200566 -0.006541993 -0.004216006 0.004614420 -0.004401425 -0.000600893 0.001594346 0.003544125 -0.005488158 0.001449457 0.001766557 0.006281468 0.054719699 0.013050113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1379.55677160481 -1379.55685053959 -0.000078934773 -1379.55703197669 -0.000181437103 -1379.55703041191 0.000001564776 -1379.55703263698 -0.000002225071 -1379.55703260010 0.000000036881 -1379.55703270195 -0.000000101852 -1379.55703270452 -0.000000002571 -1379.55703270479 -0.000000000264 -1379.55703270492 -0.000000000133 -1379.55703270 10 1.373279607735e+03 -7.744572521632e+03 2.735414964704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060897977. IVT= 297684 IEndB= 297684 NGot= 2818572288 MDV= 1771583224 LenX= 1771583224 LenY= 1771491579 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.301476 -24.299862 -24.292615 -18.798319 -18.750220 -14.049876 -14.043969 -14.018141 -14.012655 -13.985936 -10.148067 -10.049412 -9.993793 -9.985134 -9.974829 -9.966244 -9.963201 -9.955228 -9.946203 -9.940633 -9.936802 -9.934444 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0.984639 0.986018 0.999096 1.017886 1.026982 1.036608 1.043014 1.053402 1.060150 1.065676 1.072304 1.073402 1.081357 1.092155 1.100768 1.106635 1.125075 1.134774 1.148340 1.188066 1.193682 1.199726 1.235418 1.241721 1.257857 1.286297 1.312208 1.328961 1.360563 1.395838 1.458598 1.492246 1.512718 1.548154 1.558932 1.662157 1.718690 1.796289 1.847588 2.181008 22.247397 22.330037 22.383949 22.410620 22.491345 22.505678 22.520241 22.554104 22.572297 22.594614 22.602495 22.616628 22.675821 22.697341 22.721333 22.738061 22.769556 31.464380 31.505233 31.508158 31.561583 31.583658 41.513060 41.535623 52.912579 52.933646 53.063080 37.166762 37.166823 37.167250 29.116398 29.117072 22.044041 22.046310 22.045190 22.045402 22.045043 15.964947 15.959250 15.957532 15.955561 15.955527 15.957872 15.954894 15.960004 15.953484 15.953727 15.952554 15.954188 15.954327 15.954058 15.953831 15.953514 15.956609 3.300089 3.871955 3.883967 2.410152 2.771604 1.809716 1.916683 1.964975 2.018445 1.978794 1.574393 1.689730 1.780690 1.628125 1.611435 1.754120 1.742833 1.942268 2.017936 1.600911 1.901662 1.537296 1.869292 1.569318 1.598139 1.477766 2.072303 2.630011 2.120689 1.625782 1.649005 1.623476 1.580547 1.129713 1.192398 1.560803 1.520147 1.483490 1.633511 1.604501 1.207892 1.375298 1.531767 2.082487 3.028735 3.016124 1.776852 1.229563 1.961114 2.139576 1.700544 3.285125 1.287385 2.279596 3.468616 1.351319 2.331450 1.437330 1.341320 1.312122 1.970562 1.491855 1.433108 1.237953 2.175925 2.095149 1.962750 1.910199 2.183904 1.621231 1.552111 1.710970 1.406975 1.915488 1.768594 2.106580 2.221932 1.465829 2.962843 3.845976 1.919490 2.275009 1.883388 1.618157 1.515075 1.374217 1.278897 1.428408 1.165821 2.049144 1.419422 1.871538 1.522427 1.708903 1.656758 1.833899 1.611841 1.884539 1.084730 1.135202 1.608854 1.596891 1.663833 1.570482 1.213712 1.342113 1.664321 1.561400 2.031291 1.767946 1.878143 1.865909 1.769280 1.247461 1.181056 1.720320 1.541674 1.346754 1.429911 1.413926 1.594504 1.681351 1.370129 1.440626 1.762743 1.601707 1.612897 2.221347 1.881053 1.912872 2.046585 1.705841 1.683072 1.568365 1.279391 1.750773 1.653501 1.914295 1.846613 1.894829 1.843999 2.038645 1.737043 2.097148 2.281684 2.408944 2.282822 1.819053 1.641924 1.678561 2.254864 2.012329 1.937649 2.367052 1.786408 1.868169 2.576199 2.592812 2.267075 2.052922 2.288667 2.360346 1.738998 2.014209 2.876862 1.827372 3.045030 2.092476 2.404059 2.689797 3.115020 3.058377 3.053160 2.272140 2.512335 2.423519 2.394482 2.395234 2.451489 2.082911 2.457101 2.400316 2.423751 2.414091 2.408010 2.797747 2.431484 2.853481 3.087623 2.605199 2.516023 2.760483 2.680938 2.724655 2.715140 2.872599 2.755187 2.980874 3.137863 2.914947 2.856415 2.844403 2.799619 2.905409 2.977418 3.072970 3.222410 2.886554 2.986250 2.727417 3.016456 2.922972 2.894534 2.943628 2.912192 2.855630 2.727263 2.656801 2.768641 2.681737 2.656571 3.289617 3.068630 2.866911 3.218335 2.994623 2.965352 3.358738 2.847190 2.813156 2.799441 2.885562 2.779188 2.962112 2.793995 3.284390 3.215947 3.083043 3.032187 3.696445 3.797895 4.002846 4.095683 5.062850 5.303636 6.328285 6.351896 6.446054 57.406487 57.408734 57.396087 57.399068 57.404984 57.412827 57.407255 57.406138 57.400155 57.404245 57.397296 57.381811 57.399363 57.394022 57.400142 57.387220 57.381281 80.071337 80.070654 80.072282 80.067132 80.070743 105.848503 105.844028 135.441493 135.438514 135.432538 1.373279607735D+03 PT34501.600S Sun Sep 3 03:41:51 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 F F F O O N N N N N 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 -0.152754 -0.146738 -0.147269 -0.281186 -0.201147 -0.417798 -0.042266 0.010987 -0.440985 -0.622286 -0.507942 0.038353 0.437919 -0.076774 0.372256 -0.591358 0.011083 -0.357504 -0.382971 0.251181 0.280256 -0.410786 -0.335234 0.248433 0.232423 -0.218720 -0.684255 0.228571 0.243905 0.305060 0.222070 0.244367 0.269795 0.267957 0.262318 0.327766 0.319205 0.319605 0.226526 0.226795 0.216804 0.227199 0.227141 0.00000 -14.04988 -14.04397 -14.01814 -14.01265 -13.98594 -10.14807 -10.04941 -9.99379 -9.98513 -9.97483 -9.96624 -9.96320 -9.95523 -9.94620 -9.94063 -9.93680 -9.93444 -9.93189 -9.92991 -9.92282 -9.91243 -9.89665 -1.18170 -1.10911 -1.09994 -1.00714 -0.92746 -0.91425 -0.89644 -0.86885 -0.85104 -0.81257 -0.80774 -0.75388 -0.72734 -0.70788 -0.70142 -0.68438 -0.65870 -0.64864 -0.61893 -0.59428 -0.58389 -0.57373 -0.56696 -0.54752 -0.52519 -0.51361 -0.51225 -0.50830 -0.50789 -0.49463 -0.49106 -0.47654 -0.45507 -0.43848 -0.43570 -0.43541 -0.43373 -0.41976 -0.41578 -0.40751 -0.40072 -0.39751 -0.39658 -0.38840 -0.38438 -0.38309 -0.38049 -0.37720 -0.36392 -0.36283 -0.35946 -0.35304 -0.34985 -0.34856 -0.33796 -0.33338 -0.33022 -0.32284 -0.31952 -0.31803 -0.30792 -0.29988 -0.25285 -0.25028 -0.24946 -0.23948 -0.22876 -0.22650 -0.20318 -0.19373 -0.17837 -0.10792 -0.05869 -0.04992 -0.02662 -0.02234 0.01599 0.02933 0.03504 0.04577 0.05015 0.05802 0.05863 0.06554 0.07550 0.08850 0.09273 0.10061 0.10701 0.10895 0.11082 0.11543 0.12021 0.13241 0.13704 0.14015 0.15591 0.15975 0.16262 0.16382 0.16947 0.17404 0.17832 0.18582 0.18945 0.19168 0.19437 0.19805 0.20863 0.22225 0.22555 0.22941 0.23436 0.23842 0.24674 0.24891 0.25379 0.25477 0.26499 0.26926 0.27271 0.27689 0.28156 0.28659 0.28982 0.29340 0.29866 0.30271 0.30533 0.30728 0.31737 0.31840 0.32133 0.32324 0.33301 0.34405 0.35459 0.35678 0.36207 0.36529 0.36904 0.37452 0.38418 0.38670 0.39038 0.39772 0.40099 0.40612 0.41208 0.41870 0.42077 0.42233 0.42791 0.43295 0.43531 0.43727 0.44599 0.46839 0.47459 0.48199 0.48510 0.49498 0.52227 0.52626 0.53589 0.54087 0.54714 0.57726 0.58508 0.58702 0.59431 0.59860 0.61637 0.62098 0.62332 0.64886 0.65060 0.66118 0.67315 0.68529 0.69036 0.71714 0.72707 0.74041 0.75471 0.75934 0.76436 0.77206 0.78354 0.79523 0.80390 0.80683 0.81737 0.82613 0.83806 0.84810 0.85778 0.86184 0.86601 0.87305 0.88732 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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 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 N 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 N 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 1.13102 0.86124 1.03009 0.91218 1.30724 1.23690 1.36648 0.43472 0.40790 0.48058 1.13104 0.86124 1.03111 0.91332 1.38014 1.39419 1.12956 0.48006 0.49861 0.34933 1.13103 0.86124 1.03019 0.91311 1.39755 1.18851 1.32339 0.48790 0.37838 0.45613 1.13240 0.85932 0.94798 0.89907 0.96486 1.16637 1.28416 0.17810 0.40774 0.48713 1.13254 0.85914 0.98029 0.84468 1.29883 1.03156 1.04683 0.42025 0.21458 0.38107 1.15903 0.83130 0.80760 0.74647 0.94303 0.98204 1.20651 0.10733 0.19006 0.46601 1.15966 0.83035 0.87579 0.76272 0.95865 1.14313 0.84350 -0.04604 0.26204 0.28727 1.15961 0.83044 0.87477 0.74243 0.98571 1.04915 0.93661 0.02317 0.12357 0.29776 1.15909 0.83115 0.82247 0.74307 0.96690 0.99375 1.17414 0.12806 0.15883 0.46659 1.15905 0.83131 0.82008 0.75082 1.00655 0.96916 1.18043 0.17989 0.20903 0.51392 1.17426 0.81420 0.72661 0.66212 0.77814 0.91923 0.95275 0.10020 0.15967 0.19705 1.17435 0.81401 0.75915 0.40079 0.90815 0.86346 0.79533 -0.07862 0.10218 0.20812 1.17439 0.81399 0.77077 0.26278 0.91919 0.87985 0.77475 -0.15834 -0.04654 0.17138 1.17411 0.81409 0.74259 0.38008 0.84314 0.90222 0.91393 -0.03333 0.09760 0.25362 1.17438 0.81379 0.75536 0.49340 0.90944 0.92417 0.76235 -0.12220 -0.27189 0.21176 1.17416 0.81419 0.72765 0.56297 0.88897 0.90264 0.89144 0.10861 0.18520 0.30968 1.17441 0.81394 0.77714 0.28535 0.89667 0.87701 0.77469 0.10762 0.06807 0.17982 1.17435 0.81399 0.74806 0.57829 0.91856 0.93644 0.76583 0.00173 0.14936 0.26248 1.17437 0.81396 0.75307 0.55774 0.93787 0.93154 0.74328 0.09680 0.13774 0.22173 1.17440 0.81417 0.77759 0.24516 0.83470 0.91630 0.79645 -0.06823 0.06605 0.18383 1.17427 0.81408 0.75461 0.39601 0.86221 0.93579 0.83499 -0.11407 -0.18845 0.23461 1.17438 0.81399 0.75062 0.57520 0.94084 0.92616 0.74629 0.12312 0.09747 0.22805 1.17438 0.81400 0.75172 0.56715 0.92206 0.94337 0.74727 0.03308 0.15531 0.23185 1.17490 0.81367 0.81349 0.37159 0.90049 0.68864 0.68963 0.11080 0.10514 0.08340 1.17451 0.81432 0.80014 0.14355 0.81948 0.85950 0.78682 0.09770 0.08669 0.15630 1.17444 0.81424 0.75026 0.59679 0.72684 0.86986 0.97740 0.01619 0.09068 0.19736 1.17422 0.81436 0.72614 0.68121 0.88519 0.90025 0.93391 0.15381 0.17506 0.22991 0.51310 0.25401 0.51121 0.25467 0.49696 0.19632 0.51289 0.26668 0.51874 0.24211 0.51156 0.22120 0.51234 0.22731 0.51219 0.22787 0.49033 0.17329 0.48540 0.17775 0.48634 0.17911 0.51295 0.25721 0.51362 0.25944 0.50734 0.27976 0.50900 0.26315 0.50890 0.26297 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 F F F O O N N N N N 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 -0.168348 -0.168604 -0.167423 -0.327126 -0.209789 -0.439377 -0.077087 -0.023214 -0.444055 -0.620231 -0.484225 0.053091 0.437778 -0.088060 0.349438 -0.565524 0.045283 -0.349073 -0.368092 0.259586 0.295954 -0.376118 -0.340177 0.248256 0.260985 -0.214055 -0.674074 0.232890 0.234125 0.306713 0.220427 0.239152 0.267247 0.260352 0.259936 0.336376 0.336853 0.334541 0.229842 0.226945 0.212902 0.227848 0.228133 0.00000 1.89273470e+00 2.09216937e+00 -1.57030770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8109 5.3178 -0.3991 7.1821 -179.1195 -133.9643 -160.5843 6.0681 -4.1829 -3.2581 -21.2302 23.9251 -2.6949 6.0681 -4.1829 -3.2581 622.7083 21.0794 -0.6418 -47.7551 98.7311 -0.9739 -3.3540 -0.3022 -5.1888 2.5912 -24402.6716 -1293.2274 -289.8202 -265.2506 -242.4011 84.5109 29.9222 -152.3307 84.3577 -4366.9145 -4230.6064 -312.7788 28.6301 -52.5960 -2.3475 0 -1379.5570327 9.989E-9 1.23E-5 -15.7841073,17.7877195,-2.0036122,4.5114677,-3.1098736,-2.422288 C01 [X(C17H16F3N5O2)] 1.8927347 2.0921694 -0.1570308 @ -0.000013817 0.000018501 0.000001293 0.000002425 0.000011429 0.000007963 0.000002139 0.000007414 0.000000077 0.000007945 0.000000677 0.000008188 -0.000013171 0.000009477 -0.000004216 -0.000008295 0.000047555 0.000032429 0.000020139 0.000007609 0.000001861 0.000023774 0.000012461 -0.000009931 0.000005464 -0.000019572 -0.000001713 -0.000000074 -0.000006814 0.000002307 -0.000018790 -0.000001225 -0.000009956 -0.000036397 0.000019733 0.000010162 0.000030228 -0.000034878 -0.000008525 0.000001253 -0.000008344 -0.000002714 -0.000000942 -0.000014935 -0.000010568 -0.000007109 -0.000008118 -0.000001371 -0.000014254 0.000017337 -0.000003591 -0.000008181 -0.000003791 0.000008282 0.000000553 0.000003570 0.000001481 -0.000006401 -0.000003494 0.000026446 -0.000018726 -0.000015868 0.000005789 0.000021340 0.000016960 -0.000004262 -0.000011032 0.000007634 -0.000017358 0.000032509 -0.000036704 -0.000006590 -0.000023118 -0.000002524 -0.000011712 0.000015157 -0.000004645 -0.000004734 0.000008535 -0.000004770 -0.000000489 -0.000000320 -0.000010790 0.000001852 0.000024824 -0.000013012 0.000002664 0.000001911 0.000005126 -0.000010481 -0.000001034 -0.000002956 0.000001628 -0.000003030 0.000004389 0.000001056 0.000000063 -0.000003036 0.000000828 -0.000002710 -0.000002920 0.000005696 0.000000319 -0.000000508 0.000000870 0.000000643 0.000000795 -0.000000190 -0.000000518 -0.000002586 -0.000003701 -0.000004411 -0.000000153 -0.000006055 -0.000003701 0.000004151 -0.000003043 -0.000005542 0.000004137 0.000000186 0.000001015 0.000003482 -0.000001931 0.000000167 -0.000000258 0.000002641 0.000001173 -0.000000535 -0.000000568 363.20940959999973 AuxInfo=1/0/N:27,26,18,19,22,23,16,11,15,21,13,12,20,14,17,25,24,1,2,3,10,6,7,8,9,5,4/E:(3,4)(5,6)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2,26.1/rA:43FFFOO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s7s11;s6;s7s13;s12;s13;s8s10s14;s15;s15;s8s9s16;;s18s21;s19s21;s1s2s3s21;s4s5s9;s4;s26;s11;s11;s6;s16;s18;s19;s22;s23;s9;s10;s10;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000150006 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H16F3N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.20940959999973 0 1 AuxInfo=1/0/N:27,26,18,19,22,23,16,11,15,21,13,12,20,14,17,25,24,1,2,3,10,6,7,8,9,5,4/E:(3,4)(5,6)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2,26.1/rA:43FFFOO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s7s11;s6;s7s13;s12;s13;s8s10s14;s15;s15;s8s9s16;;s18s21;s19s21;s1s2s3s21;s4s5s9;s4;s26;s11;s11;s6;s16;s18;s19;s22;s23;s9;s10;s10;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4484.inp" -scrdir="/scratch/" chk=000150006-Freq.chk nprocshared=12 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 000150006 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 19 19 19 16 16 14 14 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000032 0.076139 0.026414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.528203e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2256.3208679394 302 712 302 98 98 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 43 43 43 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 0 363.20940959999973 AuxInfo=1/0/N:27,26,18,19,22,23,16,11,15,21,13,12,20,14,17,25,24,1,2,3,10,6,7,8,9,5,4/E:(3,4)(5,6)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2,26.1/rA:43FFFOO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s7s11;s6;s7s13;s12;s13;s8s10s14;s15;s15;s8s9s16;;s18s21;s19s21;s1s2s3s21;s4s5s9;s4;s26;s11;s11;s6;s16;s18;s19;s22;s23;s9;s10;s10;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264765 0.000000 2.274474 2.262823 0.000000 15.142671 14.881035 14.791637 0.000000 14.049089 13.662113 13.389232 2.357599 0.000000 8.615791 8.670155 8.914066 7.050085 6.818286 0.000000 7.424213 7.200075 7.049676 7.780156 6.654076 2.818541 0.000000 11.125350 10.804228 10.570031 4.297087 2.941739 4.238565 3.716621 0.000000 12.907925 12.679288 12.616726 2.243792 2.399728 4.876357 5.577608 2.375060 0.000000 9.636814 9.196435 8.730465 6.529464 4.737010 4.833852 2.807248 2.335696 4.710717 0.000000 7.158019 7.328654 7.566444 8.416538 7.958128 1.475183 2.516039 5.170535 6.202911 5.131346 0.000000 6.525082 6.477919 6.515340 8.638381 7.756786 2.491383 1.324913 4.825786 6.396928 4.130651 1.539826 0.000000 9.335721 9.250401 9.319143 5.932759 5.480797 1.383294 2.477729 2.856516 3.700925 3.714154 2.520000 2.839560 0.000000 8.768467 8.559779 8.440003 6.396780 5.394952 2.407650 1.393805 2.466366 4.186407 2.427074 2.868856 2.362085 1.433692 0.000000 5.082995 5.046840 5.080319 10.073047 9.066785 3.844196 2.418681 6.126470 7.837435 5.016775 2.582950 1.475186 4.313753 3.712851 0.000000 10.747829 10.636988 10.704913 4.598522 4.495871 2.460604 3.747840 2.463584 2.417410 4.165518 3.825373 4.249567 1.413140 2.456486 5.723130 0.000000 9.804870 9.477499 9.203712 5.648252 4.245896 3.708283 2.447242 1.367858 3.615497 1.370411 4.302856 3.664315 2.457298 1.435741 4.863692 2.795292 0.000000 4.216302 4.545015 4.827368 11.113389 10.289435 4.402710 3.722718 7.355219 8.870118 6.410893 2.949171 2.533954 5.208002 4.894572 1.426163 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3.288870 6.004834 6.922014 5.961927 1.109102 2.176844 3.311321 3.734332 2.786640 4.527393 5.157791 2.772707 4.145847 5.713533 5.106371 4.095858 5.124157 6.489705 8.223565 10.533756 11.409975 0.000000 6.996545 7.511268 7.564413 8.889234 8.496774 2.145239 3.169448 5.758121 6.715877 5.708741 1.115387 2.175626 3.171200 3.539854 2.909484 4.374899 4.917065 2.970747 4.256163 5.503794 5.301364 4.309915 5.277059 6.711599 7.993016 10.302885 11.182100 1.783948 0.000000 9.223700 9.345046 9.702447 7.050672 7.155838 1.019435 3.837000 4.835762 5.004687 5.734190 2.145294 3.424299 2.073808 3.332337 4.680302 2.660990 4.524815 5.029475 5.913754 4.066123 7.349779 6.419494 7.130124 8.795453 6.390906 8.526837 9.240432 2.457449 2.581967 0.000000 11.329385 11.289415 11.463680 4.552129 4.990063 2.748682 4.659729 3.442016 2.650191 5.259845 4.214578 4.950358 2.191497 3.461154 6.409225 1.095584 3.889997 7.129026 7.355180 2.201385 9.243099 8.531873 8.716632 10.733592 4.044202 6.036673 6.720964 4.777901 4.675832 2.520310 0.000000 4.838780 5.359705 5.770658 10.978624 10.382299 4.022063 4.089122 7.495869 8.753801 6.876098 2.574378 2.777628 5.055421 5.046342 2.196458 6.395655 6.412752 1.094237 3.449473 7.453780 3.422580 2.154300 3.918379 4.675556 9.994463 12.373428 13.323743 2.214168 2.416286 4.462525 6.762032 0.000000 5.823581 5.296995 4.907749 9.979587 8.521348 5.066362 2.486073 5.725760 7.856835 3.922910 4.227826 2.700807 4.950461 3.792262 2.167148 6.208247 4.363144 3.429893 1.092957 6.466357 3.439825 3.916206 2.175027 4.697029 8.662191 11.084675 12.381363 4.632632 4.694926 6.048035 7.129541 4.346584 0.000000 2.488169 3.436869 4.003247 13.273099 12.458110 6.439357 5.853659 9.520498 11.031382 8.445312 4.975958 4.706372 7.351473 7.064680 3.457112 8.737752 8.297086 2.174663 3.917616 9.677980 2.175550 1.094256 3.443548 2.732494 12.202210 14.624405 15.652875 4.578400 4.802285 6.927155 9.187246 2.477283 5.010417 0.000000 4.054975 3.304558 2.562176 12.493000 10.988280 7.165369 4.898695 8.231607 10.366912 6.308775 6.023731 4.685548 7.309431 6.260954 3.455604 8.632703 6.868654 3.918951 2.169975 8.971925 2.181900 3.442725 1.094551 2.732818 11.170399 13.585141 14.893003 6.146121 6.286528 8.067074 9.491890 5.012834 2.513825 4.345700 0.000000 13.279124 13.116213 13.147402 2.230652 3.223350 4.922533 6.108945 3.279383 1.022007 5.596535 6.340825 6.765828 3.948331 4.726985 8.234559 2.542801 4.404756 9.150598 8.945488 2.082655 11.072344 10.529191 10.345305 12.564010 2.036825 3.718555 4.431441 6.984819 6.807959 4.839320 2.327071 8.915139 8.486061 11.277866 10.974673 0.000000 8.732797 8.270898 7.741462 7.513417 5.754802 4.922661 2.429810 3.259025 5.618650 1.017977 4.921597 3.693317 4.018183 2.597891 4.330038 4.751638 2.064069 5.746302 3.955821 4.382826 6.375880 6.625487 5.142296 7.660613 6.116471 8.442967 9.835202 5.704821 5.473809 5.896853 5.839281 6.334074 2.987601 7.690002 5.313724 6.454663 0.000000 10.515160 10.015900 9.479532 6.317260 4.281202 5.726524 3.823981 2.503733 4.769732 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0.000000 18.514671 18.221148 18.089691 3.391068 4.893611 10.404268 11.127615 7.524092 5.634013 9.590003 11.790802 12.023082 9.320200 9.755652 13.449937 7.969628 8.891878 14.502982 13.919109 7.012080 16.221172 15.844155 15.304487 17.686201 4.588035 2.165201 1.105242 12.461844 12.226100 10.322502 7.802201 14.357709 13.242676 16.662517 15.746015 5.496640 10.603936 9.172861 2.546687 2.544673 0.000000 17.602277 17.282979 17.335566 2.675307 4.711911 9.265703 10.300386 6.904982 4.757290 9.123068 10.703771 11.077746 8.299308 8.917479 12.527383 6.908620 8.243979 13.497015 13.112294 6.156145 15.335110 14.862374 14.507169 16.811890 4.035245 2.180081 1.103597 11.269396 11.189259 9.076444 6.587239 13.275065 12.521360 15.629585 15.028989 4.392770 10.107481 8.865643 3.114401 2.548238 1.790456 0.000000 17.519828 17.403218 17.255358 2.676564 4.654298 9.255519 10.257721 6.843066 4.739650 9.041670 10.654781 11.038582 8.272857 8.869248 12.493430 6.895432 8.179490 13.450932 13.094367 6.122989 15.307885 14.820932 14.491603 16.793408 4.001476 2.178827 1.103518 11.344977 10.982372 9.089988 6.599928 13.215014 12.514198 15.579490 15.023367 4.405014 10.027832 8.776842 2.547092 3.112971 1.790697 1.790981 0.000000 C17H16F3N5O2 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 0 363.20940959999973 AuxInfo=1/0/N:27,26,18,19,22,23,16,11,15,21,13,12,20,14,17,25,24,1,2,3,10,6,7,8,9,5,4/E:(3,4)(5,6)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2,26.1/rA:43FFFOO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s7s11;s6;s7s13;s12;s13;s8s10s14;s15;s15;s8s9s16;;s18s21;s19s21;s1s2s3s21;s4s5s9;s4;s26;s11;s11;s6;s16;s18;s19;s22;s23;s9;s10;s10;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7984004 0.0477058 0.0454803 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= 18915 NPrTT= 98518 LenC2= 13365 LenP2D= 41450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.71D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 267 267 267 268 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1379.09083576012 -1379.22966722081 -0.138831460684 -1379.33582879794 -0.106161577129 -1378.44477536890 0.891053429033 -1379.47940886491 -1.034633496010 -1379.53698303132 -0.057574166411 -1379.55563506130 -0.018652029978 -1379.55664130992 -0.001006248616 -1379.55678259991 -0.000141289991 -1379.55681533251 -0.000032732603 -1379.55682056322 -0.000005230706 -1379.55700068243 -0.000180119205 -1379.55700093386 -0.000000251439 -1379.55700091619 0.000000017672 -1379.55700115119 -0.000000235001 -1379.55700116831 -0.000000017118 -1379.55700116895 -0.000000000637 -1379.55700116901 -0.000000000058 -1379.55700116905 -0.000000000044 -1379.55700117 19 1.373279849625e+03 -7.744573049955e+03 2.735415331221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060898473. IVT= 298180 IEndB= 298180 NGot= 2818572288 MDV= 1771582728 LenX= 1771582728 LenY= 1771491083 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= 45753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1060613335. 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 2.51D+03 4.43D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 5.13D+02 5.21D+00. 129 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.62D+00 9.78D-02. 129 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.43D-03 4.70D-03. 109 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 4.29D-07 3.77D-05. 21 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 5.18D-11 4.76D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 8.43D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 649 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 588.240 19.214 232.937 -1.568 0.101 109.946 1052.091 84.938 534.195 -2.943 2.516 176.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4001.800S Sun Sep 3 03:47:40 2017 -24.30148 -24.29986 -24.29262 -18.79832 -18.75022 -14.04987 -14.04396 -14.01813 -14.01265 -13.98593 -10.14807 -10.04941 -9.99379 -9.98513 -9.97482 -9.96624 -9.96319 -9.95523 -9.94620 -9.94063 -9.93680 -9.93444 -9.93188 -9.92991 -9.92282 -9.91242 -9.89666 -1.18170 -1.10911 -1.09994 -1.00714 -0.92746 -0.91425 -0.89643 -0.86884 -0.85104 -0.81257 -0.80773 -0.75387 -0.72734 -0.70787 -0.70142 -0.68438 -0.65869 -0.64864 -0.61892 -0.59427 -0.58388 -0.57373 -0.56696 -0.54751 -0.52519 -0.51361 -0.51225 -0.50830 -0.50789 -0.49463 -0.49106 -0.47654 -0.45507 -0.43848 -0.43569 -0.43541 -0.43373 -0.41976 -0.41578 -0.40751 -0.40071 -0.39751 -0.39658 -0.38839 -0.38438 -0.38309 -0.38049 -0.37720 -0.36392 -0.36283 -0.35946 -0.35304 -0.34985 -0.34856 -0.33796 -0.33338 -0.33022 -0.32284 -0.31951 -0.31803 -0.30792 -0.29988 -0.25284 -0.25028 -0.24946 -0.23947 -0.22876 -0.22649 -0.20317 -0.19373 -0.17837 -0.10792 -0.05869 -0.04991 -0.02662 -0.02234 0.01599 0.02934 0.03504 0.04577 0.05016 0.05803 0.05864 0.06555 0.07551 0.08850 0.09275 0.10061 0.10701 0.10895 0.11082 0.11543 0.12023 0.13242 0.13704 0.14015 0.15591 0.15975 0.16262 0.16383 0.16948 0.17404 0.17833 0.18582 0.18945 0.19168 0.19438 0.19804 0.20864 0.22225 0.22557 0.22944 0.23436 0.23844 0.24678 0.24892 0.25378 0.25481 0.26499 0.26926 0.27270 0.27689 0.28156 0.28658 0.28982 0.29340 0.29865 0.30270 0.30532 0.30732 0.31739 0.31838 0.32133 0.32324 0.33300 0.34405 0.35461 0.35679 0.36208 0.36532 0.36910 0.37453 0.38417 0.38670 0.39040 0.39772 0.40101 0.40614 0.41208 0.41871 0.42078 0.42236 0.42792 0.43294 0.43536 0.43728 0.44600 0.46840 0.47460 0.48201 0.48511 0.49497 0.52226 0.52627 0.53589 0.54086 0.54716 0.57725 0.58510 0.58702 0.59432 0.59860 0.61636 0.62098 0.62333 0.64884 0.65059 0.66120 0.67316 0.68528 0.69035 0.71717 0.72705 0.74043 0.75473 0.75935 0.76436 0.77207 0.78355 0.79520 0.80390 0.80683 0.81736 0.82614 0.83807 0.84808 0.85778 0.86185 0.86601 0.87304 0.88732 0.90021 0.91892 0.93101 0.93616 0.94924 0.96380 0.96900 0.98464 0.98601 0.99910 1.01792 1.02699 1.03661 1.04300 1.05338 1.06013 1.06567 1.07230 1.07340 1.08135 1.09215 1.10074 1.10664 1.12507 1.13473 1.14833 1.18806 1.19368 1.19973 1.23542 1.24174 1.25789 1.28629 1.31220 1.32894 1.36056 1.39583 1.45860 1.49225 1.51273 1.54813 1.55897 1.66219 1.71869 1.79628 1.84759 2.18099 22.24740 22.33004 22.38395 22.41062 22.49133 22.50568 22.52025 22.55411 22.57230 22.59462 22.60250 22.61662 22.67583 22.69735 22.72134 22.73807 22.76956 31.46438 31.50524 31.50816 31.56159 31.58366 41.51306 41.53563 52.91258 52.93365 53.06308 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 F F F O O N N N N N 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 -0.168334 -0.168603 -0.167420 -0.327129 -0.209829 -0.439438 -0.077169 -0.023207 -0.444070 -0.620190 -0.484223 0.053265 0.437751 -0.088045 0.349596 -0.565556 0.045266 -0.349093 -0.368245 0.259597 0.296092 -0.376149 -0.340253 0.248206 0.261088 -0.214110 -0.674045 0.232865 0.234133 0.306706 0.220422 0.239129 0.267290 0.260375 0.259898 0.336386 0.336847 0.334532 0.229837 0.226954 0.212899 0.227846 0.228129 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 F F F O O N N N N N C C C C C C C C C C C C C C C C C -0.168334 -0.168603 -0.167420 -0.327129 -0.209829 -0.132732 -0.077169 -0.023207 -0.107685 0.051189 -0.017225 0.053265 0.437751 -0.088045 0.349596 -0.345135 0.045266 -0.109964 -0.100955 0.259597 0.296092 -0.115774 -0.080355 0.248206 0.261088 0.242681 -0.005171 0.00000 -1.89300755e+00 2.09629058e+00 -7.77845958e-02 5.88239606e+02 1.92141700e+01 2.32937067e+02 -1.56782387e+00 1.01486090e-01 1.09945898e+02 -3.4390 -0.9181 -0.0013 0.0006 0.0009 4.5976 11.8115 15.9215 24.3803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5813 15.8351 24.2518 28.4323 39.0578 44.2210 59.3163 75.8643 82.0482 91.6069 127.7169 145.3302 149.6299 165.3606 181.7557 196.8031 214.7869 237.1391 244.0997 250.9314 273.9547 310.8272 319.9382 351.4380 369.0111 397.0535 407.5516 408.5848 419.6802 451.9638 484.0632 487.5948 509.7664 514.4793 523.7505 544.1879 550.1419 580.6728 583.5800 592.7750 622.4910 628.1167 633.2294 653.8467 660.9466 669.3596 706.8281 709.2822 734.8743 743.2456 759.1271 798.7140 801.9718 805.3934 830.0203 843.3359 858.6315 870.6181 909.4940 959.8063 966.6844 975.1642 987.2237 989.3148 995.7190 1013.4419 1021.0273 1027.9310 1040.3338 1059.0886 1083.7056 1114.9656 1129.1861 1140.6358 1149.9614 1163.0929 1196.9206 1206.2328 1231.3098 1242.9212 1250.1897 1275.8669 1283.3678 1313.6727 1336.0566 1351.6645 1363.9460 1375.0493 1389.4880 1401.0084 1420.4103 1456.4313 1463.7736 1473.4908 1476.7460 1480.0666 1489.5395 1495.3043 1504.9391 1511.2838 1546.9000 1566.0367 1573.1030 1603.7272 1614.6541 1624.7513 1698.4869 2890.3919 2971.7654 2995.4364 3007.1328 3064.8239 3092.3288 3106.0426 3128.1692 3148.0821 3155.0051 3169.9975 3179.2720 3535.8900 3551.6933 3569.5306 3697.1048 5.2785 9.9955 4.8584 4.6252 6.2835 6.1428 2.9141 4.2034 5.1873 2.5892 4.0858 6.9030 6.0612 7.9117 5.3475 6.5828 4.9061 4.4126 4.2112 1.4089 6.1332 6.6826 6.8255 7.4527 4.0389 5.2267 3.4367 6.5324 4.7487 2.1139 2.0973 4.5731 2.0252 2.7736 5.3012 3.4519 6.8726 7.2759 2.1713 1.2071 1.9809 8.5200 8.2311 2.3350 5.7402 5.9198 4.8377 7.8629 5.7135 3.8252 2.8917 2.9208 1.1003 6.2244 1.4592 4.6858 1.4648 4.0540 3.9659 1.6735 4.9133 4.6393 2.8678 3.8102 1.7228 2.0451 7.2792 2.5313 2.9674 3.1821 3.7572 2.2516 1.5221 1.4700 2.6104 2.9675 1.2417 1.4766 1.2326 2.8093 1.1296 2.1349 3.2330 1.3342 2.9325 1.6843 1.9695 4.4947 5.6812 1.2791 4.1015 3.6366 1.0404 2.5095 1.0721 1.6942 1.1255 1.7340 2.1907 2.8561 4.2803 2.4658 3.8729 3.3316 3.5029 5.9756 9.1170 1.0699 1.0899 1.0358 1.0582 1.1067 1.0985 1.1025 1.0924 1.0875 1.0890 1.0960 1.0960 1.0434 1.0760 1.0769 1.1058 0.0004 0.0015 0.0017 0.0022 0.0056 0.0071 0.0060 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