Gaussian 09 GINC-KIMIK2072 CBGUSER 000206148 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:18,19,24,8,9,23,22,21,20,17,11,12,14,4,16,15,6,7,5,10,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:47OO1NCC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s1s5;s6;s7;s2s7;s10s12;s13;s15;s11s16;s8;s9;s15;s16;s20;s21s22;s1;s4;s4;s8;s8;s9;s9;s11;s12;s14;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19992.inp" -scrdir="/scratch/" chk=000206148.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 24 10 24 13 4 8 9 5 25 26 6 10 7 11 12 13 18 27 28 19 29 30 14 17 31 14 32 15 33 16 20 17 21 34 35 36 37 38 39 40 22 41 23 42 23 43 44 45 46 47 1.3791 1.4487 1.2115 1.503 1.502 1.5023 1.5095 1.116 1.116 1.4081 1.4155 1.4116 1.4705 1.4011 1.4922 1.5293 1.1109 1.114 1.5297 1.1114 1.114 1.4011 1.3392 1.1058 1.393 1.0932 1.4978 1.0845 1.4041 1.4044 1.4677 1.4098 1.0967 1.0989 1.0955 1.0946 1.0979 1.0961 1.0948 1.3938 1.0915 1.3932 1.0888 1.4016 1.0883 1.0896 1.0939 1.0938 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 8 3 3 3 5 5 25 4 4 6 5 5 7 6 6 12 3 3 3 18 18 27 3 3 3 19 19 29 1 1 5 6 6 17 7 7 14 2 2 7 10 10 12 13 13 16 15 15 17 11 11 16 8 8 8 35 35 36 9 9 9 38 38 39 15 15 22 16 16 23 20 20 23 21 21 22 1 1 1 45 45 46 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 8 9 9 5 25 26 25 26 26 6 10 10 7 11 11 12 13 13 18 27 28 27 28 28 19 29 30 29 30 30 5 14 14 17 31 31 14 32 32 7 15 15 12 33 33 16 20 20 17 21 21 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 23 42 42 23 43 43 22 44 44 45 46 47 46 47 47 118.0397 111.245 110.4526 111.1911 111.2152 108.0078 112.5212 108.8085 109.9604 106.1176 122.3879 119.2591 118.3402 119.5218 119.3081 121.1133 120.5897 122.4363 116.9738 109.9112 112.7453 108.3043 110.4034 109.0013 106.3339 110.2248 112.7964 108.0826 110.1451 108.9578 106.4815 113.3365 124.3398 122.3218 127.0801 113.206 119.7133 120.8126 119.4467 119.7407 122.4169 121.9887 115.363 118.3413 121.673 119.9843 122.0563 117.7256 120.2179 122.082 119.0346 118.8412 126.6343 119.3241 114.0412 110.7499 112.1695 110.9616 106.9815 107.7799 108.001 110.9202 112.0436 110.9544 107.0474 107.8337 107.8453 120.2614 119.4532 120.2845 120.4535 119.6269 119.9186 119.773 120.1681 120.0579 120.238 119.9674 119.7934 110.3129 110.3955 101.6762 111.9939 111.0064 111.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 10 10 10 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 25 25 26 26 4 4 10 10 4 4 6 6 5 5 11 11 5 5 7 7 6 6 13 13 6 6 12 12 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 1 1 5 5 6 6 31 31 7 7 32 32 2 2 7 7 13 13 20 20 13 13 16 16 15 15 21 21 15 15 17 17 15 15 41 41 16 16 42 42 20 20 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 10 10 24 24 24 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 14 45 46 47 5 25 26 5 25 26 18 27 28 18 27 28 19 29 30 19 29 30 6 10 6 10 6 10 7 11 7 11 1 14 1 14 12 13 12 13 17 31 17 31 14 32 14 32 2 15 2 15 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 12 33 12 33 16 34 16 34 10 33 10 33 16 20 16 20 17 21 17 21 22 41 22 41 11 34 11 34 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 178.3789 -2.1074 63.075 -61.2359 -179.0971 -66.7312 173.9383 57.1434 169.2874 49.957 -66.838 161.7264 -74.6375 42.7422 -74.7122 48.9238 166.3036 -74.7854 48.7855 166.2349 161.2022 -75.2269 42.2225 -69.336 111.9874 49.5154 -129.1611 165.3461 -13.3304 -176.8289 5.8802 1.8593 -175.4316 -1.6361 178.839 179.6336 0.1088 -3.2839 176.5383 173.9568 -6.221 -141.1759 38.5416 41.5775 -138.705 2.7264 -177.3025 -177.1052 2.866 129.3811 -56.047 -50.7907 123.7812 -52.2011 67.2467 -171.8592 -177.194 -57.7462 63.1478 66.3546 -174.1976 -53.3035 -54.4907 65.0728 -174.3239 -179.5885 -60.025 60.5783 63.9538 -176.4827 -55.8794 179.8398 -0.5966 -0.6886 178.875 -0.8003 178.9655 179.4986 -0.7355 -0.7278 179.7009 179.3011 -0.2701 -127.6274 52.223 57.7752 -122.3744 3.3707 -179.0185 -176.476 1.1348 178.523 -1.821 -1.6237 178.0322 -39.3334 140.8902 143.0513 -36.7251 0.1816 179.8202 177.8707 -2.4907 0.7787 -179.5895 -178.8744 0.7574 -1.0233 179.3687 179.3392 -0.2688 0.5416 -179.8498 -179.0907 0.518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 15839 LenP2D= 49445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.63D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00342 0.00353 0.00446 0.00494 0.00553 0.00719 0.01046 0.01290 0.01434 0.01550 0.01636 0.01786 0.01834 0.01936 0.01949 0.01984 0.02020 0.02027 0.02060 0.02069 0.02095 0.02101 0.02112 0.02117 0.02120 0.02138 0.02157 0.02188 0.02206 0.02423 0.03967 0.04365 0.04462 0.05049 0.05373 0.05413 0.05449 0.05491 0.05644 0.05678 0.06337 0.09411 0.09511 0.09950 0.10227 0.10622 0.12882 0.12994 0.13460 0.15520 0.15768 0.15969 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16011 0.16035 0.16039 0.16110 0.16193 0.16463 0.19066 0.19337 0.21646 0.21963 0.22014 0.22154 0.22589 0.22841 0.22965 0.23976 0.24278 0.24447 0.24904 0.25066 0.25164 0.26138 0.26757 0.28614 0.29454 0.29555 0.30220 0.31010 0.31811 0.31902 0.32055 0.32222 0.32257 0.32444 0.32475 0.32672 0.33078 0.33597 0.33834 0.33911 0.33929 0.34039 0.34056 0.34115 0.34258 0.34293 0.34375 0.34468 0.34552 0.34707 0.34788 0.34865 0.34910 0.34999 0.35215 0.35358 0.35637 0.36791 0.38908 0.40262 0.41128 0.42012 0.43530 0.44013 0.44397 0.45167 0.45624 0.45892 0.46094 0.46681 0.47838 0.50386 0.56301 0.88398 RFO step: Lambda=-1.30205944D-07. 1 2 3 0.00135415 0.00000130 0.00000000 0.00000091 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.65397 2.77100 2.41983 2.83358 2.81916 2.81606 2.88669 2.08926 2.10125 2.72339 2.68376 2.72285 2.76552 2.68839 2.83823 2.91025 2.11538 2.08698 2.91253 2.11884 2.08704 2.68137 2.59537 2.07208 2.64162 2.06686 2.84164 2.06590 2.71054 2.69444 2.75573 2.70621 2.07829 2.08616 2.08845 2.09006 2.08754 2.08758 2.08952 2.65366 2.06722 2.64966 2.07222 2.68087 2.06969 2.07023 2.09138 2.09151 2.07832 2.06212 1.95992 1.93366 1.95782 1.99752 1.87175 1.93365 1.89162 1.89450 1.87022 2.12927 2.06748 2.08453 2.08593 2.02294 2.17355 2.06916 2.23603 1.97758 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0.00134 0.00150 0.00150 -0.00078 -0.00091 -0.00085 -0.00098 -0.00086 -0.00099 0.00000 0.00006 0.00014 0.00020 0.00011 0.00020 -0.00001 0.00008 -0.00024 -0.00046 -0.00031 -0.00052 0.00019 0.00006 0.00025 0.00012 0.00014 -0.00007 0.00032 0.00012 0.00050 0.00042 0.00030 0.00021 0.00102 0.00112 0.00112 0.00096 0.00106 0.00106 0.00106 0.00116 0.00116 0.00189 0.00203 0.00204 0.00163 0.00177 0.00179 0.00175 0.00189 0.00191 -0.00009 -0.00014 -0.00018 -0.00023 0.00014 0.00012 0.00028 0.00025 0.00007 0.00012 0.00029 0.00033 -0.00025 -0.00048 -0.00018 -0.00041 0.00017 0.00003 0.00040 0.00026 0.00001 0.00012 -0.00019 -0.00009 -0.00026 -0.00024 -0.00012 -0.00010 -0.00014 -0.00005 -0.00027 -0.00018 0.00000 0.00002 -0.00011 -0.00009 -0.00005 -0.00001 -0.00015 -0.00010 0.00012 0.00008 0.00010 0.00006 0.00008 0.00001 0.00000 0.00017 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00004 0.00002 0.00004 -0.00001 0.00005 -0.00003 -0.00005 0.00003 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0.00002 0.00018 0.00034 0.00031 0.00216 0.00199 0.00207 0.00212 0.00195 0.00203 0.00057 0.00077 0.00074 0.00070 0.00090 0.00087 -0.00051 -0.00058 -0.00057 -0.00065 -0.00061 -0.00068 0.00008 0.00012 0.00016 0.00019 0.00008 0.00009 0.00001 0.00002 -0.00021 -0.00039 -0.00026 -0.00043 0.00024 0.00018 0.00028 0.00022 0.00010 -0.00005 0.00025 0.00010 0.00039 0.00023 0.00022 0.00006 0.00069 0.00074 0.00076 0.00078 0.00083 0.00085 0.00083 0.00088 0.00090 0.00161 0.00173 0.00174 0.00133 0.00145 0.00146 0.00143 0.00155 0.00157 -0.00013 -0.00016 -0.00014 -0.00018 0.00010 0.00011 0.00016 0.00016 0.00008 0.00011 0.00023 0.00026 -0.00017 -0.00029 -0.00002 -0.00014 0.00011 0.00005 0.00023 0.00017 0.00001 0.00007 -0.00010 -0.00004 -0.00026 -0.00026 -0.00019 -0.00020 -0.00011 -0.00005 -0.00017 -0.00011 -0.00002 0.00000 -0.00009 -0.00007 -0.00002 -0.00001 -0.00008 -0.00007 0.00008 0.00008 0.00007 0.00006 2.65406 2.77101 2.41983 2.83375 2.81915 2.81606 2.88671 2.08925 2.10123 2.72339 2.68377 2.72281 2.76551 2.68838 2.83821 2.91027 2.11534 2.08700 2.91258 2.11882 2.08709 2.68135 2.59532 2.07211 2.64159 2.06688 2.84159 2.06585 2.71056 2.69443 2.75575 2.70618 2.07829 2.08614 2.08841 2.09003 2.08752 2.08750 2.08948 2.65363 2.06723 2.64965 2.07220 2.68083 2.06966 2.07021 2.09133 2.09146 2.07832 2.06220 1.95990 1.93381 1.95752 1.99744 1.87181 1.93370 1.89149 1.89461 1.87019 2.12916 2.06761 2.08452 2.08594 2.02293 2.17354 2.06912 2.23600 1.97766 1.97036 1.93997 1.87310 1.92228 1.89433 1.85917 1.98531 1.93505 1.87573 1.91226 1.88942 1.86101 2.02991 2.14035 2.11292 2.27651 1.97954 2.02714 2.13554 2.04583 2.10177 2.05713 2.04669 2.17476 2.07816 2.11662 2.08840 2.20936 1.99947 2.07292 2.19627 2.06330 2.02300 2.28838 2.01016 1.98383 1.92077 1.96413 1.92148 1.88652 1.89467 1.87433 1.92492 1.96412 1.92018 1.88949 1.89007 1.87285 2.12876 2.04497 2.10932 2.13152 2.06317 2.08845 2.08510 2.09696 2.10106 2.08403 2.09780 2.10135 1.94341 1.94271 1.83084 1.91496 1.91507 1.91519 -3.13379 0.00387 1.07170 -1.07110 -3.14118 -1.04177 -3.14043 1.10717 3.03735 0.93868 -1.09690 2.78797 -1.32506 0.70142 -1.30403 0.86612 2.89261 -1.25403 0.91030 2.93788 2.82376 -1.29509 0.73249 -1.21318 1.99499 0.87450 -2.20051 2.90012 -0.17489 -3.07350 0.10838 0.00089 -3.10041 -0.06072 3.08474 -3.13748 0.00798 -0.01434 -3.12300 3.08325 -0.02541 -2.87181 0.27155 0.31234 -2.82748 0.01993 -3.11142 3.13332 0.00196 2.75093 -0.49671 -0.35916 2.67638 -0.98847 1.11673 -3.07625 3.11490 -1.06308 1.02713 1.08578 -3.09220 -1.00199 -0.97013 1.14176 -3.05400 3.13644 -1.03485 1.05258 1.11337 -3.05793 -0.97050 -3.14046 0.00450 -0.00298 -3.14121 -0.00540 3.08914 3.13439 -0.05427 -0.01133 3.12695 3.11970 -0.02520 -2.71463 0.36826 0.53243 -2.66786 -0.04382 3.05859 -3.12450 -0.02209 -3.09842 0.02536 -0.01059 3.11318 -0.27685 2.91124 2.90313 -0.19196 0.03850 -3.11375 -3.13841 -0.00747 0.02827 -3.12594 -3.09486 0.03411 -0.02139 3.12542 3.13101 -0.00537 -0.01222 3.12415 -3.14116 -0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000017 0.009987 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.081322e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 24 10 24 13 4 8 9 5 25 26 6 10 7 11 12 13 18 27 28 19 29 30 14 17 31 14 32 15 33 16 20 17 21 34 35 36 37 38 39 40 22 41 23 42 23 43 44 45 46 47 1.4044 1.4664 1.2805 1.4995 1.4918 1.4902 1.5276 1.1056 1.1119 1.4412 1.4202 1.4409 1.4635 1.4226 1.5019 1.54 1.1194 1.1044 1.5412 1.1212 1.1044 1.4189 1.3734 1.0965 1.3979 1.0937 1.5037 1.0932 1.4344 1.4258 1.4583 1.4321 1.0998 1.1039 1.1052 1.106 1.1047 1.1047 1.1057 1.4043 1.0939 1.4021 1.0966 1.4187 1.0952 1.0955 1.1067 1.1068 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 8 3 3 3 5 5 25 4 4 6 5 5 7 6 6 12 3 3 3 18 18 27 3 3 3 19 19 29 1 1 5 6 6 17 7 7 14 2 2 7 10 10 12 13 13 16 15 15 17 11 11 16 8 8 8 35 35 36 9 9 9 38 38 39 15 15 22 16 16 23 20 20 23 21 21 22 1 1 1 45 45 46 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 8 9 9 5 25 26 25 26 26 6 10 10 7 11 11 12 13 13 18 27 28 27 28 28 19 29 30 29 30 30 5 14 14 17 31 31 14 32 32 7 15 15 12 33 33 16 20 20 17 21 21 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 23 42 42 23 43 43 22 44 44 45 46 47 46 47 47 118.1505 112.295 110.7903 112.1748 114.4493 107.2435 110.79 108.3818 108.5466 107.1555 121.9983 118.458 119.4347 119.5151 115.9058 124.535 118.554 128.1153 113.3071 112.8952 111.1507 107.3144 110.1455 108.5354 106.5223 113.7407 110.8626 107.4798 109.5655 108.2632 106.6292 116.3068 122.6325 121.0604 130.4346 113.4194 116.146 122.354 117.222 120.4212 117.8629 117.2728 124.6013 119.0727 121.2677 119.6593 126.5885 114.5577 118.7719 125.8387 118.2185 115.9081 131.1156 115.1721 113.6651 110.0514 112.5337 110.0932 108.089 108.5603 107.3915 110.2885 112.5302 110.0211 108.2577 108.2983 107.3069 121.9666 117.1694 120.856 122.1265 118.2088 119.6618 119.4677 120.1501 120.3782 119.4063 120.1984 120.3947 111.3478 111.3096 104.8988 109.7181 109.7267 109.734 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 10 10 10 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 25 25 26 26 4 4 10 10 4 4 6 6 5 5 11 11 5 5 7 7 6 6 13 13 6 6 12 12 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 1 1 5 5 6 6 31 31 7 7 32 32 2 2 7 7 13 13 20 20 13 13 16 16 15 15 21 21 15 15 17 17 15 15 41 41 16 16 42 42 20 20 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 10 10 24 24 24 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 14 45 46 47 5 25 26 5 25 26 18 27 28 18 27 28 19 29 30 19 29 30 6 10 6 10 6 10 7 11 7 11 1 14 1 14 12 13 12 13 17 31 17 31 14 32 14 32 2 15 2 15 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 12 33 12 33 16 34 16 34 10 33 10 33 16 20 16 20 17 21 17 21 22 41 22 41 11 34 11 34 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 -179.5703 0.2052 61.4145 -61.3571 -179.9658 -59.6827 -179.9367 63.4351 174.017 53.7631 -62.8652 159.6151 -76.0346 40.07 -74.8367 49.5136 165.6182 -71.8836 52.1122 168.2862 161.7493 -74.2549 41.9191 -69.4807 114.338 50.1381 -126.0431 166.1999 -9.9813 -176.1032 6.2032 0.0418 -177.6518 -3.4832 176.7375 -179.7647 0.456 -0.8092 -178.9121 176.6722 -1.4307 -164.5567 15.5482 17.8799 -162.0153 1.1366 -178.2681 179.5115 0.1068 157.5943 -28.4724 -20.5914 153.3419 -56.6749 63.9412 -176.2997 178.4263 -60.9577 58.8014 62.1633 -177.2206 -57.4615 -55.6765 65.319 -175.0807 179.6288 -59.3757 60.2245 63.7092 -175.2954 -55.6951 -179.9277 0.2669 -0.1626 -179.968 -0.3148 176.9886 179.578 -3.1186 -0.6538 179.1547 178.7323 -1.4591 -155.5271 21.1165 30.507 -152.8495 -2.517 175.2416 -179.034 -1.2755 -177.5267 1.4487 -0.601 178.3744 -15.8475 166.817 166.3482 -10.9873 2.2123 -178.4017 -179.8077 -0.4217 1.621 -179.1032 -177.3172 1.9587 -1.2246 179.0739 179.398 -0.3035 -0.7049 178.996 -179.9791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:18,19,24,8,9,23,22,21,20,17,11,12,14,4,16,15,6,7,5,10,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:47OO1NCC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s1s5;s6;s7;s2s7;s10s12;s13;s15;s11s16;s8;s9;s15;s16;s20;s21s22;s1;s4;s4;s8;s8;s9;s9;s11;s12;s14;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.383991 0.000000 3.658559 6.388744 0.000000 2.700279 6.053338 1.502987 0.000000 2.334942 4.732617 2.485869 1.509496 0.000000 3.632655 3.523433 3.175555 2.557063 1.408142 0.000000 4.150980 2.373345 4.479507 3.839477 2.436063 1.411598 0.000000 3.464484 6.685949 1.501957 2.480087 3.018209 3.847269 4.889269 0.000000 4.730184 7.729984 1.502280 2.468560 3.805299 4.477005 5.849045 2.478705 0.000000 1.379075 5.016548 3.509973 2.524040 1.415476 2.424623 2.775995 3.538102 4.822488 0.000000 4.817338 3.928265 3.132506 2.939465 2.484457 1.470518 2.510035 4.140030 4.138961 3.771032 0.000000 3.695839 2.950156 5.097588 4.327740 2.819403 2.443093 1.401117 5.200008 6.531602 2.399268 3.792105 0.000000 5.641899 1.211534 5.592449 5.100117 3.822566 2.545355 1.492199 6.088434 6.881695 4.265934 2.974960 2.467071 0.000000 2.458650 4.308679 4.721213 3.831190 2.467288 2.833616 2.429583 4.638128 6.115199 1.401123 4.301742 1.392951 3.764295 0.000000 6.409870 2.373600 6.096539 5.492295 4.436570 3.131693 2.526847 6.889064 7.188306 5.090141 3.109413 3.597174 1.497834 4.776011 0.000000 6.529627 3.505407 5.577386 5.058575 4.352147 3.101681 3.135361 6.610097 6.445293 5.322383 2.508685 4.411848 2.539218 5.371951 1.404138 0.000000 5.992932 3.928888 4.345272 4.105071 3.673961 2.516073 3.116827 5.442233 5.136843 4.891058 1.339203 4.499187 2.979711 5.246246 2.512986 1.467741 0.000000 4.903444 7.031372 2.481767 3.800891 4.224533 4.698478 5.645562 1.529305 3.090446 4.825142 4.693629 6.078486 6.616610 5.732323 7.472505 7.167089 5.889998 0.000000 5.699816 7.788033 2.487073 3.084964 4.327744 4.653834 6.055361 3.801650 1.529656 5.567996 3.907194 6.975262 6.858290 6.786550 6.856807 5.869048 4.555607 4.253679 0.000000 7.383833 2.972746 7.437827 6.716605 5.612429 4.401243 3.597902 8.216787 8.518754 6.078950 4.489561 4.343314 2.484577 5.563200 1.404393 2.434925 3.793025 8.844117 8.143440 0.000000 7.586035 4.707679 6.582650 5.999331 5.478375 4.360442 4.451379 7.754987 7.244014 6.460029 3.672274 5.642675 3.817563 6.553683 2.425022 1.409821 2.477541 8.338538 6.429942 2.795365 0.000000 8.316794 4.322293 8.203823 7.436156 6.510373 5.350998 4.777938 9.147263 9.123472 7.081531 5.219300 5.577964 3.776071 6.697865 2.426474 2.813693 4.280234 9.802260 8.544030 1.393774 2.423296 0.000000 8.401537 5.034076 7.824007 7.116383 6.447247 5.329113 5.121050 8.938115 8.548809 7.242951 4.884043 6.128632 4.294360 7.127531 2.797562 2.433031 3.762475 9.573576 7.772511 2.418119 1.393202 1.401629 0.000000 1.448691 7.124559 5.038170 4.143468 3.676277 4.846066 5.063092 4.609515 6.063958 2.424638 6.143493 4.244368 6.511577 2.853402 7.369811 7.672968 7.281773 5.958074 7.105489 8.194538 8.725894 9.171996 9.408505 0.000000 3.561887 6.270916 2.131115 1.116045 2.147191 2.789632 4.121254 3.429876 2.610820 3.293662 2.797547 4.811017 5.203146 4.496988 5.283003 4.620741 3.696044 4.598885 2.648833 6.462061 5.353225 6.991122 6.498609 4.970003 0.000000 2.199326 6.890722 2.188488 1.116039 2.162014 3.452910 4.584905 2.753303 2.816302 2.602435 4.023413 4.795051 5.947644 3.997644 6.369570 6.007949 5.157714 4.232880 3.650751 7.511192 6.889143 8.217546 7.933602 3.530647 1.783999 0.000000 3.416533 7.644881 2.186363 2.895264 3.637957 4.696005 5.726366 1.110896 2.692393 3.904681 5.088906 5.871494 7.018581 5.085034 7.804264 7.522466 6.387668 2.181154 4.185920 9.096551 8.616823 10.003843 9.783543 4.387969 3.841849 2.731354 0.000000 2.835618 5.958221 2.132535 2.578301 2.534311 3.365825 4.171187 1.113957 3.419688 2.744016 4.003884 4.279831 5.436669 3.676513 6.398653 6.340403 5.339589 2.165412 4.610698 7.667600 7.577795 8.702851 8.658530 3.887433 3.645834 2.851417 1.780741 0.000000 4.576267 8.463911 2.187679 2.678401 4.147893 5.061844 6.414316 2.899813 1.111417 4.959738 4.927739 6.941879 7.565274 6.333389 7.858701 7.145791 5.935385 3.754523 2.178556 9.135548 7.886188 9.710428 9.139764 5.803945 2.818357 2.572906 2.690794 3.797458 0.000000 5.440576 8.240176 2.129977 3.410856 4.608595 5.208849 6.526359 2.569616 1.114022 5.560809 4.804886 7.201306 7.504156 6.801604 7.906436 7.182364 5.798611 2.635296 2.165203 9.275710 8.026457 9.928969 9.363036 6.702349 3.682774 3.734973 2.733260 3.651105 1.782928 0.000000 4.898676 4.756322 2.377680 2.689285 2.706515 2.160227 3.359414 3.447029 3.259186 4.063612 1.105762 4.516279 3.934407 4.816895 4.177453 3.493766 2.117583 3.828430 3.080553 5.567208 4.543237 6.267913 5.835175 6.289838 2.643472 3.801072 4.422302 3.565273 4.176716 3.799765 0.000000 4.603141 2.750774 6.155045 5.420943 3.912458 3.428282 2.159705 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0.000000 4.752715 8.193512 1.490194 2.460759 3.848018 4.582876 5.984882 2.474756 0.000000 1.404422 4.975438 3.578704 2.533364 1.420184 2.470929 2.848979 3.616953 4.834840 0.000000 4.859069 4.413190 3.129209 2.893507 2.462009 1.463452 2.570721 4.033199 4.198604 3.773085 0.000000 3.733027 2.704147 5.207762 4.356273 2.830918 2.461620 1.422634 5.264880 6.617800 2.427971 3.837740 0.000000 5.744993 1.280517 5.791361 5.239446 3.925071 2.646399 1.501929 6.141594 7.126115 4.340572 3.197800 2.443457 0.000000 2.476878 4.089011 4.819534 3.851738 2.471767 2.860785 2.471122 4.737198 6.162807 1.418920 4.320722 1.397883 3.768252 0.000000 6.803748 2.380257 6.245309 5.774216 4.713222 3.298739 2.661210 6.848624 7.411556 5.424718 3.218025 3.827347 1.503733 5.072763 0.000000 6.975269 3.699154 5.691960 5.384643 4.664931 3.281547 3.273479 6.509376 6.664879 5.686925 2.578143 4.642639 2.624858 5.686655 1.434357 0.000000 6.175828 4.398924 4.348658 4.205883 3.780090 2.575876 3.193044 5.275776 5.240891 5.019233 1.373411 4.601291 3.185034 5.360854 2.575522 1.458271 0.000000 5.092936 7.433067 2.526847 3.834361 4.277452 4.736754 5.729479 1.540040 3.151757 4.948546 4.630322 6.204219 6.703494 5.888631 7.303370 6.878684 5.647506 0.000000 5.745018 8.479138 2.538791 3.116196 4.457472 4.888477 6.326804 3.840568 1.541246 5.642625 4.142774 7.173855 7.295739 6.910832 7.277457 6.306001 4.883021 4.366391 0.000000 8.025621 2.724409 7.670550 7.159606 6.054496 4.671463 3.842044 8.253686 8.823559 6.637054 4.626066 4.763502 2.465041 6.095358 1.425838 2.461537 3.842084 8.672211 8.626199 0.000000 8.324149 4.802175 6.789493 6.556378 5.995715 4.660036 4.684037 7.707168 7.584832 7.067200 3.774002 6.024119 3.890202 7.087033 2.459811 1.432062 2.449951 7.968285 6.989427 2.797942 0.000000 9.192914 4.111535 8.494947 8.050997 7.106692 5.707332 5.086188 9.208479 9.513272 7.826638 5.371803 6.102949 3.788587 7.397433 2.474878 2.860466 4.313837 9.546662 9.113516 1.404257 2.435550 0.000000 9.327999 4.982640 8.105877 7.787372 7.082504 5.703391 5.432885 8.964342 8.955595 8.016583 5.023066 6.644748 4.352651 7.833807 2.857335 2.480405 3.764197 9.228417 8.373299 2.438139 1.402137 1.418653 0.000000 1.466351 6.942528 5.167038 4.237184 3.743433 4.933382 5.144973 4.813455 6.108189 2.462879 6.191142 4.260576 6.564387 2.863062 7.767029 8.129552 7.467997 6.186798 7.160526 8.875193 9.503681 10.119098 10.405993 0.000000 3.601536 6.501521 2.110347 1.105587 2.149642 2.814201 4.168805 3.415015 2.620703 3.273967 2.752848 4.811299 5.360554 4.481889 5.634555 5.065332 3.873773 4.610097 2.682623 6.981234 6.089338 7.727799 7.337418 5.033261 0.000000 2.229037 7.000236 2.160646 1.111936 2.156484 3.478949 4.632989 2.784711 2.751693 2.573120 3.973436 4.793754 6.057174 3.984887 6.704832 6.407911 5.282954 4.278897 3.586154 8.057339 7.588694 8.994474 8.786990 3.602985 1.784363 0.000000 3.500296 7.800548 2.164205 2.896532 3.615215 4.680728 5.734562 1.119410 2.676974 3.909303 4.994776 5.871861 7.041671 5.106263 7.820102 7.517336 6.281421 2.193687 4.194218 9.221393 8.725825 10.207758 9.983992 4.517437 3.849938 2.754964 0.000000 3.057685 6.072551 2.103785 2.550838 2.498342 3.288160 4.147802 1.104383 3.393114 2.841637 3.816439 4.317369 5.391067 3.788676 6.280310 6.161397 5.093254 2.161646 4.634706 7.646020 7.462240 8.710316 8.628322 4.157127 3.588494 2.879935 1.782104 0.000000 4.496125 8.801367 2.160542 2.669025 4.147069 5.137644 6.501722 2.869809 1.121240 4.888944 4.983066 6.949339 7.763379 6.289560 8.150140 7.488927 6.106648 3.783870 2.188618 9.557754 8.450912 10.300590 9.798585 5.739481 2.879653 2.485308 2.634097 3.741246 0.000000 5.483813 8.739309 2.104543 3.392460 4.640697 5.292792 6.649790 2.557477 1.104415 5.585718 4.831980 7.295132 7.723550 6.866797 8.009826 7.235611 5.795347 2.693539 2.159175 9.421577 8.116517 10.092705 9.499968 6.773093 3.669465 3.679235 2.719804 3.624226 1.784843 0.000000 4.809315 5.426678 2.269779 2.399461 2.564170 2.149321 3.474239 3.367307 3.176212 3.973243 1.096499 4.592951 4.249634 4.811542 4.287518 3.502249 2.101377 3.923904 3.113781 5.685654 4.525813 6.351749 5.860169 6.230586 2.245731 3.506084 4.309818 3.440456 4.045905 3.778848 0.000000 4.636750 2.284863 6.269955 5.449983 3.924301 3.439365 2.154919 6.251514 7.695291 3.426666 4.716650 1.093733 2.549858 2.167641 3.982763 5.058064 5.286858 7.099280 8.239048 4.627798 6.363098 6.017035 6.773809 4.921121 5.882938 5.866563 6.855364 5.257567 8.036986 8.344487 5.556062 0.000000 2.754895 4.689859 5.698466 4.727421 3.467016 3.953887 3.452662 5.460812 6.997009 2.195165 5.413881 2.159089 4.601153 1.093229 5.967304 6.694140 6.439965 6.619419 7.832859 6.867089 8.082367 8.203973 8.748631 2.539225 5.398952 4.665913 5.670915 4.486985 7.007650 7.679706 5.882075 2.492800 0.000000 6.903704 5.427700 4.534708 4.627173 4.523633 3.497418 4.267801 5.570018 5.160317 5.857970 2.093010 5.665252 4.248527 6.343943 3.486060 2.150248 1.099784 5.772654 4.559293 4.601794 2.550332 4.800420 3.950051 8.264348 4.172014 5.713643 6.573253 5.589500 6.105973 5.619015 2.325024 6.377382 7.433230 0.000000 5.512320 6.794421 2.764571 4.022010 4.248470 4.359891 5.281618 2.180882 3.558545 5.083728 4.066147 5.939925 6.061287 5.878125 6.546037 6.084047 4.910197 1.103950 4.482091 7.878394 7.118644 8.694358 8.353059 6.668452 4.674169 4.703930 3.109261 2.511751 4.399473 3.189570 3.457400 6.782320 6.702219 5.004217 0.000000 5.821629 8.401871 2.858307 4.308088 5.039229 5.531023 6.640329 2.213053 2.930661 5.798961 5.228047 7.190016 7.599477 6.846689 8.067761 7.486824 6.167937 1.105161 4.071378 9.446380 8.464408 10.224711 9.777008 6.946718 4.939600 4.689559 2.573547 3.103414 3.557904 2.129229 4.363898 8.120743 7.589263 6.113162 1.788217 0.000000 5.361571 7.729049 3.473992 4.630045 4.888473 5.386619 6.196990 2.182959 4.132148 5.305527 5.469752 6.488216 7.156490 6.109828 7.900603 7.625226 6.492408 1.106010 5.431392 9.226487 8.763734 10.176198 9.964320 6.250274 5.516422 4.942530 2.523476 2.482562 4.606220 3.635108 4.882483 7.295410 6.706578 6.698714 1.794226 1.781948 0.000000 6.252687 8.093961 2.777083 3.513082 4.607930 4.722579 6.117385 4.047827 2.185516 5.922395 3.707996 7.128714 6.901954 7.070483 6.734988 5.653055 4.222885 4.296799 1.104678 8.052783 6.230837 8.449276 7.628906 7.704841 3.073745 4.233559 4.640406 4.772428 3.109351 2.523009 2.678303 8.148451 8.063528 3.732276 4.148593 4.031986 5.400386 0.000000 5.484491 8.243804 2.883762 2.896481 4.195200 4.630441 6.040386 4.317684 2.213726 5.355539 3.971789 6.862863 7.025748 6.599582 6.968279 6.028738 4.694751 5.107131 1.104699 8.275658 6.700136 8.749281 8.038469 6.890164 2.133708 3.314893 4.648321 4.939671 2.556316 3.100531 3.107421 7.922100 7.514117 4.467360 5.194787 4.974713 6.154949 1.790339 0.000000 6.601149 9.579788 3.480389 4.104596 5.511500 5.992567 7.431274 4.625469 2.182884 6.635083 5.224050 8.259818 8.391343 7.942232 8.324275 7.293052 5.879915 5.014874 1.105724 9.651900 7.870462 10.070320 9.252131 7.967876 3.672147 4.401467 4.813662 5.525125 2.524627 2.466871 4.192847 9.330482 8.830164 5.443691 5.222725 4.503468 6.039539 1.791628 1.780378 0.000000 8.155702 2.325620 8.230396 7.650442 6.401755 5.093257 4.006436 8.679733 9.472247 6.766569 5.317644 4.632541 2.580809 6.008474 2.157342 3.437473 4.723601 9.136724 9.403320 1.093923 3.891157 2.178148 3.437624 8.846252 7.577035 8.474882 9.606913 7.960385 10.152839 10.076865 6.402425 4.249582 6.641330 5.570598 8.380818 9.988914 9.591296 8.889668 9.045772 10.458084 0.000000 8.686685 5.780855 6.731448 6.632798 6.318142 5.091080 5.385083 7.755726 7.333420 7.517100 3.959529 6.772582 4.788035 7.720148 3.447104 2.176660 2.610518 7.938930 6.563472 3.894423 1.096573 3.430354 2.165701 9.955109 6.065351 7.679555 8.765036 7.666079 8.236282 7.815977 4.480091 7.225738 8.757779 2.234942 7.094440 8.298889 8.811165 5.731802 6.318520 7.345479 4.987419 0.000000 10.121372 4.734206 9.575513 9.099574 8.109689 6.723121 5.994722 10.263353 10.604600 8.749336 6.455400 6.891032 4.636214 8.216063 3.462790 3.955637 5.408778 10.594872 10.196005 2.171735 3.431299 1.095232 2.187142 10.975755 8.776840 10.019883 11.257741 9.729638 11.381607 11.187086 7.444243 6.670441 8.950049 5.869878 9.732036 11.289849 11.192475 9.530955 9.810731 11.145026 2.515629 4.339719 0.000000 10.340206 6.043125 8.954963 8.682252 8.072735 6.717768 6.514502 9.870718 9.701606 9.051378 5.934653 7.732896 5.447456 8.908237 3.952827 3.468927 4.620463 10.079317 8.995384 3.434146 2.170579 2.187555 1.095517 11.444665 8.159616 9.687560 10.894496 9.598457 10.563391 10.220885 6.687932 7.857715 9.826820 4.604554 9.183093 10.559081 10.846601 8.206853 8.661317 9.801435 4.350518 2.495861 2.526802 0.000000 2.134598 6.744106 5.511525 4.782421 4.111389 5.159920 5.193997 4.899162 6.574686 2.790078 6.465852 4.185101 6.532187 2.853775 7.850852 8.323414 7.721772 6.104625 7.728844 8.923109 9.736312 10.227670 10.597977 1.106712 5.686873 4.296832 4.650640 4.101055 6.308078 7.115754 6.556054 4.709837 2.343066 8.556780 6.559259 6.954622 5.992561 8.181435 7.570829 8.568400 8.810042 10.245481 11.059173 11.664391 0.000000 2.134178 6.854778 5.882256 4.758098 4.114728 5.160630 5.189275 5.711876 6.833088 2.789126 6.484297 4.182790 6.532425 2.849825 7.721189 8.187145 7.675027 7.115600 7.731520 8.718983 9.530097 9.959556 10.331619 1.106780 5.390384 4.169818 5.504589 5.022302 6.472006 7.593912 6.659904 4.714418 2.332445 8.531652 7.508575 7.891874 7.239433 8.264422 7.322428 8.561823 8.621209 10.045481 10.754413 11.363815 1.810058 0.000000 2.046711 8.009346 5.438927 4.603699 4.445750 5.755946 6.126916 5.045681 6.157578 3.333394 6.903412 5.327505 7.578436 3.934916 8.730062 8.991202 8.221760 6.424226 7.270683 9.878968 10.342818 11.091251 11.305238 1.099797 5.385722 3.761845 4.513309 4.580705 5.607815 6.780758 6.798122 6.017743 3.633095 8.937574 7.055196 7.059581 6.459382 7.938221 7.030789 7.960518 9.894863 10.719572 11.971780 12.324294 1.804447 1.804585 0.000000 0.3430843 0.1538257 0.1183188 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= 278 278 279 279 279 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 18145 NPrTT= 92379 LenC2= 15625 LenP2D= 48556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.80D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 278 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1017.43223855752 -1017.57279882680 -0.140560269273 -1017.72335185258 -0.150553025780 -1015.06503779796 2.658314054617 -1017.51520250611 -2.450164708152 -1017.80807446370 -0.292871957593 -1017.82459307242 -0.016518608720 -1017.82603372950 -0.001440657078 -1017.82631797081 -0.000284241310 -1017.82633203485 -0.000014064040 -1017.82621716975 0.000114865105 -1017.82622463756 -0.000007467810 -1017.82622077727 0.000003860289 -1017.82622662131 -0.000005844047 -1017.82622682024 -0.000000198924 -1017.82622682594 -0.000000005702 -1017.82622682615 -0.000000000206 -1017.82622682610 0.000000000041 -1017.82622682622 -0.000000000111 -1017.82622683 19 1.013695386927e+03 -6.420374350755e+03 2.363420436857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. -1.10672766e+00 -1.62490020e-01 -1.50194268e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008377734 -0.000265846 -0.005010108 0.024202693 -0.042691289 0.062824194 -0.013308937 -0.003246659 -0.007990814 0.001124516 0.009403533 -0.004530579 -0.003025264 -0.003463091 -0.000568624 0.002800959 0.009496536 -0.001723165 0.006907770 -0.003329646 0.003544981 0.010494198 -0.001727905 0.003463286 0.004181875 -0.000023472 0.011134427 0.000373242 0.011219911 -0.000578238 -0.031656287 -0.003823750 0.006166570 0.005590234 -0.008293706 0.003717446 -0.020509143 0.037307616 -0.052556673 -0.001618447 -0.005570535 -0.000301209 -0.001413749 -0.009477349 0.002166461 -0.009173632 0.010625446 -0.001996185 0.024517418 0.013100842 0.001023815 0.000867392 -0.000550945 0.003245739 0.000440565 0.003177335 -0.000024283 0.003199625 -0.008836665 0.003647744 0.000658328 0.005220089 0.001379011 0.009104360 -0.003858712 -0.002551622 0.007366775 0.006833407 -0.006625528 -0.008887026 0.008915865 -0.003682078 -0.002284190 -0.003603219 0.005299635 0.000488401 0.001354984 0.004181548 -0.002513442 0.000531678 -0.003836924 -0.001334769 0.006153573 -0.001241457 -0.001623331 -0.003288872 -0.003411436 0.004241141 -0.002144811 -0.003996007 0.003337554 -0.000981631 -0.005145065 0.001539824 -0.000134032 0.000674165 -0.001637369 -0.005684792 -0.001414656 -0.003012112 0.002343561 -0.001356036 0.004116549 -0.000656827 0.000238451 -0.004587178 0.004411134 0.000246736 -0.005134255 -0.004404685 0.003507237 0.000965842 -0.000056321 0.004441549 0.002335388 -0.000382324 -0.004944749 -0.003446028 0.005991740 -0.002687103 -0.000188906 -0.002398276 0.001243875 -0.001635240 0.004663265 -0.000319593 0.004292334 -0.001923628 -0.001275254 0.002689347 0.002364864 -0.002335982 -0.001593975 -0.007743521 0.004162585 0.003559376 -0.006812524 -0.004327310 -0.002434693 -0.007740341 -0.001878777 0.062824194 0.010528993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1017.85001861516 -1017.85002570280 -0.000007087636 -1017.85002559547 0.000000107325 -1017.85002572716 -0.000000131691 -1017.85002573634 -0.000000009177 -1017.85002573846 -0.000000002123 -1017.85002573861 -0.000000000143 -1017.85002573861 0.000000000000 -1017.85002573866 -0.000000000053 -1017.85002574 9 1.012648818534e+03 -6.340315502729e+03 2.324021849789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804378 -18.732942 -13.987289 -9.977709 -9.974508 -9.960898 -9.929370 -9.926917 -9.919611 -9.919272 -9.918257 -9.917169 -9.916636 -9.913213 -9.913182 -9.911150 -9.910269 -9.910238 -9.909570 -9.908505 -9.904814 -9.901671 -9.884774 -9.877827 -0.979785 -0.929422 -0.833716 -0.791040 -0.783540 -0.730541 -0.711943 -0.696294 -0.687975 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1.012648818534D+03 PT9045.200S 2017-11-15T05:15:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.269520 -0.139129 -0.128771 -0.527138 0.195006 0.154990 0.274399 -0.301526 -0.304477 0.166644 -0.348504 -0.421948 -0.208751 -0.389909 0.218123 0.340617 -0.372755 -0.699370 -0.695476 -0.389064 -0.414544 -0.239991 -0.240116 -0.539492 0.215145 0.255777 0.186074 0.228456 0.186679 0.203728 0.277843 0.260293 0.250469 0.225825 0.233780 0.207000 0.212901 0.224937 0.219154 0.214005 0.260683 0.252476 0.236814 0.232850 0.224959 0.227017 0.243839 0.00000 -9.96090 -9.92937 -9.92692 -9.91961 -9.91927 -9.91826 -9.91717 -9.91664 -9.91321 -9.91318 -9.91115 -9.91027 -9.91024 -9.90957 -9.90850 -9.90481 -9.90167 -9.88477 -9.87783 -0.97979 -0.92942 -0.83372 -0.79104 -0.78354 -0.73054 -0.71194 -0.69629 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H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13232 0.85937 0.94322 0.90266 1.06897 1.08488 1.27794 0.28019 0.26888 0.45549 1.13253 0.85917 0.97202 0.87676 1.27719 1.09773 0.99206 0.40882 0.28532 0.33941 1.15947 0.83082 0.83260 0.77478 1.10197 0.93584 0.95033 0.30329 0.10835 0.12572 1.17427 0.81404 0.72217 0.72358 0.92158 0.88310 0.84581 0.21963 0.13360 0.11988 1.17433 0.81378 0.74485 0.44497 0.89463 0.89250 0.80649 -0.07311 -0.06695 0.20210 1.17439 0.81369 0.75210 0.51506 0.89740 0.91654 0.77312 -0.13422 -0.13707 0.15687 1.17433 0.81375 0.74724 0.49390 0.88472 0.91622 0.80576 -0.09601 -0.12697 0.18058 1.17434 0.81422 0.73261 0.61962 0.90392 0.88409 0.83638 0.15655 0.14396 0.03280 1.17435 0.81422 0.73376 0.61026 0.86562 0.83296 0.92490 0.14020 0.06515 0.13802 1.17446 0.81377 0.77112 0.38505 0.76431 0.96731 0.79628 0.03026 -0.04699 0.18661 1.17436 0.81382 0.75075 0.58854 0.96461 0.91233 0.74054 0.09591 0.09331 0.23086 1.17439 0.81389 0.75341 0.59392 0.91734 0.94196 0.74834 0.13017 0.12984 0.20251 1.17457 0.81366 0.77955 0.44871 0.90404 0.84755 0.72559 0.16847 0.11495 0.16516 1.17430 0.81403 0.74464 0.54739 0.90903 0.92612 0.80997 0.07322 0.13224 0.25626 1.17437 0.81373 0.75113 0.50871 0.91433 0.90026 0.78121 -0.04245 -0.15675 0.21184 1.17438 0.81381 0.75701 0.45845 0.92165 0.91507 0.75899 -0.07763 -0.39236 0.19560 1.17438 0.81389 0.75000 0.56712 0.91902 0.93405 0.75774 0.07953 0.17519 0.25883 1.17425 0.81433 0.72613 0.68218 0.92702 0.90662 0.87180 0.23793 0.20201 0.14594 1.17425 0.81435 0.72583 0.68522 0.90517 0.88789 0.91367 0.19535 0.17709 0.21667 1.17440 0.81394 0.75604 0.56305 0.90927 0.96336 0.73182 0.04087 0.18257 0.21993 1.17439 0.81399 0.75296 0.55738 0.92192 0.93028 0.75925 0.07216 0.18857 0.25480 1.17441 0.81412 0.75440 0.54015 0.94210 0.91161 0.75308 0.14219 -0.02687 0.24215 1.17442 0.81410 0.75510 0.54496 0.93328 0.92608 0.74396 0.07727 0.04361 0.23652 1.17435 0.81430 0.74866 0.68956 0.93926 0.73286 0.96210 0.20747 0.07870 0.18869 0.51490 0.25640 0.51063 0.22857 0.51217 0.30526 0.51692 0.25330 0.51164 0.30912 0.51783 0.27327 0.50821 0.20647 0.50928 0.20649 0.51541 0.23957 0.51699 0.27608 0.50882 0.25972 0.51294 0.28229 0.50941 0.28121 0.50921 0.26930 0.51302 0.26821 0.50933 0.27584 0.51003 0.20712 0.51686 0.24319 0.51552 0.25001 0.51598 0.25194 0.51154 0.26254 0.51143 0.26266 0.51280 0.24108 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.273916 -0.241017 -0.123164 -0.557664 0.166414 0.272112 0.206483 -0.298501 -0.299428 0.157819 -0.365023 -0.405780 -0.142252 -0.387186 0.143628 0.475013 -0.429758 -0.688216 -0.695495 -0.355252 -0.425683 -0.247349 -0.249311 -0.535954 0.228695 0.260797 0.182575 0.229777 0.179246 0.208898 0.285321 0.284234 0.245019 0.206927 0.231459 0.204769 0.209383 0.221491 0.218768 0.214829 0.282844 0.239950 0.234469 0.232077 0.225922 0.225904 0.246126 0.00000 -1.34849887e+00 3.29251905e-01 -8.94083097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4275 0.8369 -2.2725 4.1968 -122.6934 -125.9246 -147.8297 16.8626 -0.9470 7.0389 9.4559 6.2246 -15.6805 16.8626 -0.9470 7.0389 107.4901 -22.5826 21.7256 -28.7392 4.6817 -14.6948 -1.4439 -2.3922 -25.2184 -4.5360 -7425.6866 -3156.8044 -913.6766 170.5159 -187.2571 197.7915 -43.5594 -201.0201 -143.5151 -1701.2497 -1590.0599 -737.1077 24.5443 -23.9788 7.0299 0 -1017.8500257 3.178E-9 2.168E-5 7.030206,4.6278327,-11.6580386,12.5369165,-0.7040674,5.2332568 C01 [X(C21H23N1O2)] -1.3484989 0.3292519 -0.8940831 @ 0.000018635 -0.000027281 -0.000005749 -0.000001400 0.000037489 -0.000018097 0.000023264 0.000017507 0.000036355 -0.000002102 -0.000038097 -0.000006437 -0.000022226 0.000029048 -0.000017024 -0.000000371 -0.000001221 0.000008860 0.000026980 -0.000017124 0.000018198 -0.000013503 0.000003457 -0.000043564 -0.000015184 -0.000060196 -0.000002881 0.000039108 0.000003507 0.000026901 0.000057436 -0.000013770 0.000008717 -0.000061470 0.000002973 -0.000019168 -0.000034607 0.000046377 -0.000012776 -0.000008615 -0.000027439 -0.000019782 0.000004599 -0.000061913 0.000012477 0.000025235 -0.000017430 0.000019987 -0.000091158 -0.000017061 -0.000023603 -0.000036692 0.000019248 -0.000006927 -0.000007163 0.000007430 -0.000017323 0.000039228 0.000051847 -0.000013980 0.000011037 0.000025660 -0.000008596 -0.000013300 -0.000015921 0.000001699 -0.000008891 0.000000531 0.000001074 0.000009094 -0.000031208 0.000009363 0.000003333 -0.000007123 -0.000017889 0.000015104 0.000016518 -0.000020279 0.000028332 0.000004885 0.000020629 -0.000009382 -0.000018285 0.000013455 0.000011690 0.000019278 0.000017132 -0.000011293 0.000003833 0.000035396 -0.000001703 0.000005540 0.000008440 0.000023364 0.000004491 -0.000005024 0.000015185 0.000021705 0.000012813 0.000014954 0.000003307 0.000005855 -0.000009549 -0.000001074 0.000006087 0.000012017 -0.000007980 -0.000005974 0.000019131 0.000002402 0.000003700 -0.000004110 0.000004076 -0.000009531 -0.000013136 0.000014107 0.000024396 0.000016621 -0.000002065 0.000017001 0.000000848 -0.000003812 -0.000009556 0.000006997 -0.000010045 -0.000003257 -0.000013520 -0.000001848 -0.000001149 -0.000009376 0.000002633 0.000000978 -0.000007427 0.000020308 -0.000026489 -0.000021687 0.000020455 0.000008944 -0.000004327 -0.000007723 -0.000003402 298.2301999999998 AuxInfo=1/0/N:18,19,24,8,9,23,22,21,20,17,11,12,14,4,16,15,6,7,5,10,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:47OO1NCC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s1s5;s6;s7;s2s7;s10s12;s13;s15;s11s16;s8;s9;s15;s16;s20;s21s22;s1;s4;s4;s8;s8;s9;s9;s11;s12;s14;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000206148 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:18,19,24,8,9,23,22,21,20,17,11,12,14,4,16,15,6,7,5,10,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:47OO1NCC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s1s5;s6;s7;s2s7;s10s12;s13;s15;s11s16;s8;s9;s15;s16;s20;s21s22;s1;s4;s4;s8;s8;s9;s9;s11;s12;s14;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20840.inp" -scrdir="/scratch/" chk=000206148-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 000206148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000057 0.100623 0.025201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.869275e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1985.7948622662 286 668 286 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:18,19,24,8,9,23,22,21,20,17,11,12,14,4,16,15,6,7,5,10,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:47OO1NCC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s1s5;s6;s7;s2s7;s10s12;s13;s15;s11s16;s8;s9;s15;s16;s20;s21s22;s1;s4;s4;s8;s8;s9;s9;s11;s12;s14;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.348029 0.000000 3.764852 6.795091 0.000000 2.772903 6.264648 1.499464 0.000000 2.399415 4.849226 2.545177 1.527572 0.000000 3.726618 3.725354 3.265926 2.596825 1.441157 0.000000 4.252282 2.386041 4.608540 3.905896 2.489787 1.440868 0.000000 3.630368 6.939169 1.491837 2.484203 3.029624 3.846459 4.931096 0.000000 4.752716 8.193512 1.490194 2.460759 3.848018 4.582876 5.984882 2.474757 0.000000 1.404422 4.975438 3.578705 2.533364 1.420185 2.470929 2.848979 3.616953 4.834840 0.000000 4.859068 4.413190 3.129209 2.893506 2.462008 1.463451 2.570722 4.033198 4.198603 3.773085 0.000000 3.733026 2.704147 5.207761 4.356273 2.830917 2.461619 1.422633 5.264879 6.617800 2.427970 3.837739 0.000000 5.744993 1.280517 5.791361 5.239446 3.925070 2.646399 1.501928 6.141594 7.126114 4.340573 3.197800 2.443456 0.000000 2.476877 4.089011 4.819534 3.851738 2.471767 2.860786 2.471122 4.737198 6.162806 1.418920 4.320721 1.397884 3.768252 0.000000 6.803748 2.380257 6.245309 5.774216 4.713222 3.298738 2.661210 6.848624 7.411556 5.424718 3.218025 3.827346 1.503733 5.072763 0.000000 6.975268 3.699154 5.691960 5.384643 4.664931 3.281546 3.273479 6.509376 6.664878 5.686925 2.578143 4.642638 2.624858 5.686654 1.434357 0.000000 6.175828 4.398924 4.348658 4.205883 3.780090 2.575875 3.193044 5.275776 5.240890 5.019233 1.373411 4.601291 3.185034 5.360854 2.575522 1.458271 0.000000 5.092936 7.433067 2.526847 3.834361 4.277452 4.736754 5.729479 1.540039 3.151757 4.948547 4.630322 6.204219 6.703494 5.888631 7.303371 6.878684 5.647506 0.000000 5.745018 8.479138 2.538790 3.116195 4.457471 4.888477 6.326805 3.840568 1.541246 5.642625 4.142774 7.173854 7.295739 6.910831 7.277457 6.306000 4.883021 4.366391 0.000000 8.025620 2.724409 7.670550 7.159606 6.054496 4.671463 3.842043 8.253686 8.823558 6.637054 4.626066 4.763501 2.465041 6.095359 1.425838 2.461537 3.842083 8.672211 8.626199 0.000000 8.324149 4.802175 6.789493 6.556378 5.995715 4.660035 4.684037 7.707168 7.584832 7.067201 3.774002 6.024118 3.890202 7.087033 2.459811 1.432062 2.449951 7.968285 6.989428 2.797942 0.000000 9.192914 4.111535 8.494947 8.050997 7.106692 5.707332 5.086188 9.208479 9.513272 7.826638 5.371803 6.102949 3.788588 7.397433 2.474879 2.860466 4.313837 9.546663 9.113516 1.404257 2.435550 0.000000 9.327998 4.982640 8.105876 7.787372 7.082503 5.703390 5.432885 8.964342 8.955595 8.016583 5.023067 6.644748 4.352651 7.833806 2.857334 2.480405 3.764197 9.228417 8.373299 2.438139 1.402137 1.418653 0.000000 1.466351 6.942528 5.167039 4.237185 3.743433 4.933383 5.144974 4.813456 6.108189 2.462879 6.191142 4.260576 6.564387 2.863061 7.767029 8.129552 7.467997 6.186799 7.160526 8.875193 9.503681 10.119098 10.405992 0.000000 3.601536 6.501521 2.110346 1.105586 2.149641 2.814201 4.168806 3.415015 2.620702 3.273968 2.752848 4.811299 5.360554 4.481888 5.634555 5.065332 3.873773 4.610096 2.682623 6.981234 6.089339 7.727800 7.337418 5.033261 0.000000 2.229037 7.000236 2.160646 1.111936 2.156484 3.478950 4.632990 2.784711 2.751693 2.573121 3.973436 4.793754 6.057174 3.984887 6.704832 6.407911 5.282955 4.278897 3.586154 8.057339 7.588694 8.994475 8.786990 3.602986 1.784363 0.000000 3.500295 7.800547 2.164205 2.896532 3.615215 4.680728 5.734562 1.119410 2.676974 3.909302 4.994775 5.871860 7.041671 5.106262 7.820101 7.517336 6.281421 2.193687 4.194217 9.221393 8.725825 10.207758 9.983991 4.517438 3.849937 2.754964 0.000000 3.057685 6.072551 2.103785 2.550838 2.498342 3.288160 4.147802 1.104382 3.393113 2.841637 3.816438 4.317368 5.391067 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3.437473 4.723601 9.136724 9.403320 1.093924 3.891157 2.178149 3.437624 8.846252 7.577035 8.474882 9.606913 7.960384 10.152839 10.076865 6.402425 4.249582 6.641330 5.570599 8.380818 9.988913 9.591296 8.889668 9.045772 10.458084 0.000000 8.686685 5.780855 6.731448 6.632798 6.318142 5.091080 5.385083 7.755725 7.333419 7.517101 3.959530 6.772581 4.788035 7.720148 3.447104 2.176661 2.610518 7.938930 6.563471 3.894423 1.096573 3.430354 2.165701 9.955109 6.065351 7.679555 8.765035 7.666079 8.236281 7.815977 4.480091 7.225739 8.757779 2.234942 7.094440 8.298889 8.811164 5.731802 6.318520 7.345479 4.987419 0.000000 10.121371 4.734206 9.575512 9.099574 8.109689 6.723120 5.994721 10.263353 10.604599 8.749336 6.455399 6.891032 4.636214 8.216063 3.462790 3.955636 5.408778 10.594872 10.196004 2.171735 3.431298 1.095231 2.187142 10.975755 8.776840 10.019883 11.257740 9.729637 11.381606 11.187086 7.444243 6.670441 8.950049 5.869878 9.732035 11.289849 11.192475 9.530955 9.810730 11.145025 2.515629 4.339719 0.000000 10.340206 6.043125 8.954963 8.682251 8.072734 6.717767 6.514502 9.870718 9.701605 9.051378 5.934653 7.732896 5.447456 8.908236 3.952827 3.468926 4.620462 10.079317 8.995383 3.434146 2.170579 2.187555 1.095517 11.444664 8.159616 9.687560 10.894495 9.598456 10.563391 10.220885 6.687932 7.857715 9.826820 4.604554 9.183092 10.559081 10.846601 8.206853 8.661317 9.801435 4.350518 2.495861 2.526802 0.000000 2.134598 6.744107 5.511525 4.782422 4.111390 5.159921 5.193998 4.899163 6.574686 2.790079 6.465852 4.185101 6.532187 2.853775 7.850853 8.323414 7.721772 6.104625 7.728844 8.923109 9.736312 10.227671 10.597978 1.106711 5.686873 4.296832 4.650640 4.101056 6.308078 7.115754 6.556055 4.709837 2.343066 8.556780 6.559259 6.954623 5.992562 8.181435 7.570829 8.568399 8.810042 10.245481 11.059173 11.664391 0.000000 2.134177 6.854778 5.882255 4.758098 4.114728 5.160630 5.189275 5.711875 6.833087 2.789125 6.484296 4.182790 6.532424 2.849824 7.721189 8.187144 7.675026 7.115599 7.731519 8.718983 9.530097 9.959556 10.331618 1.106779 5.390383 4.169817 5.504588 5.022301 6.472006 7.593912 6.659903 4.714417 2.332445 8.531651 7.508574 7.891874 7.239433 8.264421 7.322427 8.561822 8.621209 10.045481 10.754413 11.363814 1.810057 0.000000 2.046711 8.009346 5.438927 4.603700 4.445750 5.755947 6.126916 5.045681 6.157579 3.333393 6.903411 5.327505 7.578435 3.934915 8.730062 8.991201 8.221760 6.424226 7.270683 9.878968 10.342818 11.091251 11.305237 1.099797 5.385722 3.761845 4.513309 4.580705 5.607815 6.780759 6.798121 6.017742 3.633095 8.937574 7.055196 7.059581 6.459382 7.938221 7.030788 7.960518 9.894863 10.719571 11.971780 12.324293 1.804447 1.804584 0.000000 C21H23NO2 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 0 298.2301999999998 AuxInfo=1/0/N:18,19,24,8,9,23,22,21,20,17,11,12,14,4,16,15,6,7,5,10,13,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:47OO1NCC3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s1s5;s6;s7;s2s7;s10s12;s13;s15;s11s16;s8;s9;s15;s16;s20;s21s22;s1;s4;s4;s8;s8;s9;s9;s11;s12;s14;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3430844 0.1538257 0.1183188 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= 18145 NPrTT= 92379 LenC2= 15625 LenP2D= 48556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.80D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1017.47058376772 -1017.57912315644 -0.108539388720 -1017.53885743056 0.040265725873 -1015.64960305833 1.889254372230 -1015.64969379651 -0.000090738181 -1015.38300739331 0.266686403208 -1015.36811162707 0.014895766235 -1010.37459760767 4.993514019397 -1017.18574800978 -6.811150402105 -1016.17686480172 1.008883208063 -1017.58102756928 -1.404162767560 -1017.82465619223 -0.243628622951 -1017.83223250050 -0.007576308275 -1017.84719389176 -0.014961391259 -1017.84952945183 -0.002335560064 -1017.84985665113 -0.000327199302 -1017.84996273752 -0.000106086397 -1017.84997913021 -0.000016392685 -1017.84998347914 -0.000004348930 -1017.84998422550 -0.000000746357 -1017.84998454247 -0.000000316972 -1017.84998455854 -0.000000016071 -1017.84998456349 -0.000000004949 -1017.84998456425 -0.000000000762 -1017.84998456389 0.000000000360 -1017.84998456388 0.000000000012 -1017.84998456 26 1.012649065740e+03 -6.340315901878e+03 2.324021989308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652424 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= 750000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 1.18D+03 1.79D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.52D+02 1.61D+00. 141 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.14D+00 6.58D-02. 141 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 5.79D-04 1.37D-03. 86 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 8.56D-08 1.91D-05. 10 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 9.24D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 3.70D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 662 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.548 35.552 273.779 -7.624 14.985 145.184 756.466 68.510 568.785 -42.036 58.528 247.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9495.200S 2017-11-15T05:55:26.000+01:00 -18.80438 -18.73294 -13.98728 -9.97771 -9.97451 -9.96089 -9.92937 -9.92691 -9.91961 -9.91927 -9.91825 -9.91716 -9.91665 -9.91321 -9.91318 -9.91115 -9.91027 -9.91023 -9.90957 -9.90851 -9.90481 -9.90167 -9.88477 -9.87783 -0.97978 -0.92942 -0.83371 -0.79104 -0.78353 -0.73054 -0.71194 -0.69630 -0.68797 -0.68340 -0.66377 -0.65619 -0.64312 -0.60558 -0.58569 -0.57886 -0.55643 -0.54408 -0.53782 -0.51118 -0.50647 -0.48925 -0.47407 -0.45445 -0.44457 -0.43554 -0.42646 -0.41951 -0.41675 -0.41114 -0.40231 -0.40030 -0.38878 -0.38207 -0.38082 -0.37414 -0.36476 -0.36114 -0.35725 -0.35201 -0.34281 -0.34227 -0.33488 -0.32742 -0.32601 -0.31838 -0.31486 -0.31131 -0.30886 -0.30351 -0.29635 -0.29561 -0.28734 -0.28479 -0.27983 -0.26857 -0.24044 -0.22833 -0.20382 -0.19412 -0.19000 -0.16194 -0.09013 -0.08507 -0.03716 -0.03326 0.01260 0.02777 0.03312 0.07669 0.08149 0.08740 0.09631 0.10290 0.10682 0.10724 0.11116 0.11277 0.11874 0.12604 0.13259 0.13439 0.13578 0.14286 0.14699 0.15280 0.15715 0.15956 0.16225 0.16602 0.17258 0.17945 0.18142 0.18691 0.18792 0.18894 0.19426 0.19811 0.20356 0.20572 0.20624 0.21309 0.21770 0.22320 0.22362 0.23141 0.23413 0.24337 0.25131 0.25387 0.25997 0.26643 0.27387 0.27691 0.27992 0.28308 0.28790 0.29088 0.30049 0.30487 0.30683 0.30967 0.31180 0.31956 0.32284 0.33280 0.33477 0.34201 0.35278 0.35466 0.35862 0.36159 0.36591 0.36928 0.37387 0.37858 0.38156 0.38507 0.38760 0.39349 0.40020 0.40327 0.41048 0.41624 0.41865 0.42483 0.43397 0.43567 0.44179 0.44261 0.45276 0.46198 0.46330 0.47065 0.48298 0.48846 0.49861 0.50233 0.50517 0.53039 0.54525 0.55213 0.55655 0.56609 0.57150 0.57456 0.59058 0.60179 0.61637 0.62282 0.63589 0.64964 0.65478 0.66919 0.68861 0.70249 0.72754 0.73428 0.74727 0.75021 0.76898 0.78206 0.80282 0.81053 0.81669 0.83396 0.84124 0.85679 0.87410 0.88414 0.89631 0.90823 0.91705 0.92443 0.94399 0.95762 0.96706 0.96904 0.97987 0.99022 0.99438 1.00939 1.01138 1.02432 1.03786 1.04142 1.04658 1.06226 1.07197 1.07880 1.08275 1.09937 1.10812 1.11696 1.12923 1.13794 1.15100 1.15442 1.16230 1.19464 1.21777 1.21867 1.23146 1.24179 1.27691 1.28673 1.29358 1.31647 1.34338 1.34502 1.39500 1.43917 1.46010 1.47345 1.55030 1.60623 1.70515 1.79962 22.28258 22.43530 22.50353 22.50608 22.52151 22.56672 22.56994 22.57592 22.58814 22.59622 22.63713 22.65311 22.65879 22.67818 22.68527 22.71160 22.72994 22.75149 22.78018 22.79803 22.81668 31.54715 41.55690 41.57153 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.273930 -0.241034 -0.123209 -0.557744 0.166342 0.272105 0.206154 -0.298287 -0.299417 0.157940 -0.364841 -0.405440 -0.142092 -0.387176 0.143798 0.475015 -0.429959 -0.688237 -0.695436 -0.355332 -0.425671 -0.247319 -0.249317 -0.535998 0.228686 0.260770 0.182540 0.229708 0.179221 0.208882 0.285238 0.284142 0.245042 0.206967 0.231439 0.204762 0.209385 0.221455 0.218753 0.214825 0.282847 0.239927 0.234452 0.232065 0.225931 0.225906 0.246139 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 O O N C C C C C C C C C C C C C C C C C C C C C -0.273930 -0.241034 -0.123209 -0.068288 0.166342 0.272105 0.206154 0.113962 0.088687 0.157940 -0.079603 -0.121298 -0.142092 -0.142134 0.143798 0.475015 -0.222992 -0.042651 -0.040403 -0.072484 -0.185744 -0.012867 -0.017252 0.161979 0.00000 1.38829968e+00 -2.73508521e-01 -8.50839046e-01 3.94548146e+02 3.55524096e+01 2.73778872e+02 -7.62442007e+00 1.49851018e+01 1.45183654e+02 -9.6967 -7.4333 -0.0003 0.0007 0.0009 2.1664 19.9567 29.5337 35.7220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8418 29.5279 35.6082 43.8146 62.4732 72.4529 80.0098 99.4587 111.1432 133.5152 165.1936 189.8766 200.4701 209.5957 223.5787 228.6001 249.3590 270.8797 282.2809 291.6439 308.5569 329.6327 347.9326 367.9987 397.4434 407.0552 421.0343 435.2441 459.5848 472.6919 508.8745 519.4626 536.5690 561.4473 588.5894 612.6263 631.6174 650.8175 669.3913 696.0402 735.6560 749.4301 759.1750 775.2460 793.4739 796.6683 800.0893 829.5409 838.9873 847.7818 861.1550 880.4780 900.7719 917.5581 972.0606 972.4610 975.1713 979.5109 996.0917 998.4583 1021.2069 1048.4481 1053.0190 1062.1145 1073.2763 1085.7874 1107.1160 1111.8468 1115.9661 1146.1837 1160.6175 1169.4167 1175.5103 1186.3958 1191.0359 1197.6433 1231.5947 1242.1331 1252.0745 1261.2969 1281.7151 1285.4001 1298.0343 1312.4695 1359.7522 1365.3478 1369.1998 1384.0919 1386.1280 1388.8671 1395.1579 1398.3162 1413.8012 1437.2554 1460.2066 1464.4655 1467.3604 1469.0935 1470.0667 1471.8775 1474.6170 1475.9986 1479.0893 1486.0813 1487.7178 1492.3524 1497.9404 1561.8069 1566.4653 1595.2813 1605.9010 1642.0413 2845.5146 2866.8448 2938.6349 2966.2201 2982.3503 2984.1145 3026.2462 3037.8428 3039.8801 3057.5838 3074.0397 3078.5264 3084.9331 3086.6715 3091.2121 3112.5927 3121.3789 3126.4800 3138.0281 3154.4352 3155.5972 3170.6946 3173.7125 3.1989 5.5453 3.2390 4.0753 2.9572 1.9822 3.6778 2.7492 4.3961 3.5721 3.3633 3.0276 1.9487 1.9697 1.8849 1.6287 1.7686 3.9163 3.1881 2.3679 3.1515 4.6129 3.0362 2.9179 7.2069 3.6916 4.2788 3.0401 3.9573 3.5762 4.1793 3.9235 4.4458 5.7595 4.4644 4.6468 4.2626 6.0968 4.8341 3.8651 2.6754 2.4811 2.5062 3.1933 1.5219 1.2066 1.5889 1.7303 2.2438 2.8179 4.1835 4.0411 1.7088 2.1790 1.5891 2.2475 1.4641 2.9780 2.0903 1.4993 1.3108 2.7737 2.8943 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1.7727 0.9194 1.8679 1.6574 1.4984 1.6728 2.5593 1.5729 1.2705 1.1307 1.1438 3.3103 1.5313 1.4265 1.5019 2.1214 2.4692 1.4519 1.4356 5.0204 3.8484 2.2866 1.5294 2.6954 1.3478 1.3495 1.4640 1.6345 1.3541 1.4664 1.5995 1.4246 1.5906 2.3593 1.4208 11.3294 10.7833 10.4450 10.0048 9.0509 10.8003 5.1146 5.1882 5.4279 5.3523 5.4286 5.4338 5.8881 5.9147 5.9200 6.0824 6.1130 6.1302 6.0884 6.1752 6.1946 6.2394 6.2387 6.3354 6.3229 6.3734 6.4231 6.5048 6.5047 0.5013 2.3756 0.1767 0.5242 0.2284 0.2665 0.2863 4.0796 4.6427 3.4488 1.6958 0.8446 2.0099 0.7805 1.9092 0.6849 1.4146 4.7838 3.8428 3.4924 3.2132 2.9254 0.7241 0.1028 2.8362 3.4394 0.8915 3.9487 1.1064 1.3336 4.7702 4.8593 6.7812 0.8376 27.4258 3.2536 1.0730 3.3585 4.9164 29.7069 15.5135 8.5569 20.2499 8.1107 6.4917 0.9863 7.5958 51.8647 26.6333 12.1118 0.1067 14.1499 7.2285 0.9711 4.2918 18.5164 2.6512 7.5107 2.8290 2.8551 0.4571 22.4223 70.4496 100.0921 21.3579 5.8150 11.8061 0.0518 6.8464 8.6534 32.7813 6.7237 3.1944 9.8013 18.1137 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