Gaussian 09 GINC-KIMIK2076 CBGUSER 000042674 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1812999999999 0 1 AuxInfo=1/0/N:18,8,9,10,11,16,4,5,12,13,17,14,15,6,7,2,3,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:42O1CCCCC3C3CCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s16;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20931.inp" -scrdir="/scratch/" chk=000042674.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000042674 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 16 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 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 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 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 (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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 18 17 4 6 8 9 5 7 10 11 5 19 20 21 22 7 12 13 23 24 25 26 27 28 29 30 31 32 33 34 14 35 15 36 15 16 17 18 37 38 39 40 41 42 1.2328 1.5449 1.534 1.5447 1.5475 1.5448 1.534 1.5449 1.5475 1.5193 1.0977 1.0973 1.0977 1.0974 1.417 1.413 1.413 1.0961 1.0964 1.0954 1.0964 1.0949 1.0966 1.0964 1.0954 1.0961 1.095 1.0965 1.0964 1.3936 1.0877 1.3934 1.0879 1.3849 1.4939 1.4567 1.5255 1.0959 1.0983 1.1008 1.0955 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 8 5 5 5 7 7 10 2 2 2 5 5 19 3 3 3 4 4 21 2 2 7 3 3 6 2 2 2 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 6 6 14 7 7 15 12 12 15 13 13 14 14 14 14 18 18 37 1 1 15 16 16 16 40 40 41 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 6 8 9 8 9 9 7 10 11 10 11 11 5 19 20 19 20 20 4 21 22 21 22 22 7 12 12 6 13 13 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 15 36 36 15 16 16 14 17 17 18 37 38 37 38 38 15 39 39 40 41 42 41 42 42 111.6393 109.8804 106.383 108.6918 111.8845 108.293 111.6455 109.8793 106.3856 108.6909 111.8763 108.2944 112.0002 110.1533 110.3209 109.1886 109.2489 105.7281 112.0027 110.1505 110.3287 109.1877 109.2445 105.7256 122.3908 119.1036 118.4811 122.3903 119.1078 118.477 111.1433 111.5505 112.0067 107.1997 107.8472 106.8418 111.1681 112.5857 110.9092 107.5562 107.7461 106.6272 111.56 111.9991 111.1408 106.8465 107.2023 107.8409 112.5976 110.9076 111.1673 106.6227 107.552 107.7445 121.8066 119.7894 118.4034 121.8065 119.5052 118.684 119.6815 119.0463 121.2721 119.6911 119.024 121.2847 112.2686 111.6331 109.3528 110.4472 108.5156 104.2683 123.0005 119.1882 117.7927 111.0877 110.1042 111.821 107.9349 107.6939 108.0556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 2 2 2 19 19 19 20 20 20 2 2 12 12 2 2 7 7 3 3 6 6 6 6 35 35 7 7 36 36 12 12 16 16 12 12 12 15 15 15 13 13 14 14 14 14 14 37 37 37 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 5 19 20 5 19 20 5 19 20 7 12 7 12 7 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 4 21 22 4 21 22 4 21 22 6 13 6 13 6 13 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 21 22 3 21 22 3 21 22 3 13 3 13 14 35 14 35 15 36 15 36 15 16 15 16 14 17 14 17 13 17 13 17 18 37 38 18 37 38 1 39 1 39 40 41 42 40 41 42 40 41 42 -45.3808 -167.1092 76.5425 75.2885 -46.4398 -162.7881 -167.6978 70.5739 -45.7744 15.4311 -166.3981 -105.9301 72.2407 134.533 -47.2962 53.7698 173.348 -66.9426 176.2023 -64.2195 55.4899 -62.0433 57.5348 177.2443 68.1123 -171.1298 -51.7447 -54.0495 66.7084 -173.9064 -173.8207 -53.0628 66.3224 -45.368 -167.0949 76.5569 75.3035 -46.4234 -162.7716 -167.6803 70.5928 -45.7553 15.4165 -166.4264 -105.9466 72.2105 134.5203 -47.3225 173.3349 -66.9484 53.7489 -64.2262 55.4905 176.1878 57.5185 177.2352 -62.0675 -171.1316 -51.7452 68.1081 66.7022 -173.9114 -54.0581 -53.0637 66.3226 -173.824 62.3872 -175.3352 -60.1563 -175.3327 -53.0551 62.1238 -60.1478 62.1298 177.3086 -0.7981 -178.9664 -178.9799 2.8519 179.7435 -0.54 -2.0138 177.7028 179.7731 -0.9928 -1.9973 177.2368 0.1718 -179.7049 -179.5486 0.5747 0.1551 -179.6798 -179.0851 1.08 0.7763 -179.3926 -179.3498 0.4813 90.0032 -145.3507 -30.4964 -89.8715 34.7746 149.6289 29.9721 -151.6151 -149.8601 28.5527 -60.2805 -179.7922 60.0701 174.4213 54.9096 -65.2282 60.702 -58.8097 -178.9474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11361 LenP2D= 37014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00233 0.00241 0.00246 0.00302 0.00371 0.00409 0.00630 0.00692 0.00999 0.01315 0.01557 0.01657 0.01838 0.01991 0.02031 0.02100 0.02125 0.02869 0.03433 0.04146 0.04249 0.04798 0.05059 0.05092 0.05212 0.05253 0.05290 0.05373 0.05385 0.05451 0.05507 0.05511 0.05551 0.05567 0.05577 0.05593 0.05649 0.06915 0.07275 0.07348 0.08094 0.08338 0.08392 0.09437 0.10293 0.12750 0.13098 0.13250 0.14992 0.15717 0.15831 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16025 0.16066 0.16120 0.16184 0.16348 0.17222 0.20849 0.21303 0.22173 0.22800 0.23968 0.24831 0.25512 0.27055 0.27483 0.27830 0.27871 0.27941 0.28111 0.28224 0.29093 0.29594 0.30031 0.30188 0.33504 0.33779 0.33897 0.33912 0.33936 0.33975 0.34017 0.34034 0.34067 0.34082 0.34085 0.34089 0.34097 0.34110 0.34121 0.34167 0.34191 0.34197 0.34267 0.34278 0.34302 0.34368 0.34565 0.35189 0.35265 0.37823 0.39481 0.40832 0.43576 0.45620 0.46969 0.49518 0.87293 RFO step: Lambda=-1.10973480D-07. 1 2 0.00079057 0.00000031 0.00000066 0.00000063 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.39022 2.93915 2.91896 2.94888 2.94165 2.93722 2.91989 2.94711 2.94018 2.90472 2.09333 2.09410 2.09323 2.09452 2.70881 2.68523 2.66732 2.09100 2.08832 2.08715 2.08877 2.08688 2.09091 2.08810 2.08775 2.09116 2.08640 2.09098 2.08897 2.66525 2.07227 2.67845 2.07080 2.70398 2.88259 2.80215 2.93546 2.09082 2.09040 2.10915 2.08783 2.08867 2.08834 1.92914 1.91838 1.87962 1.89727 1.94265 1.89655 1.92399 1.92170 1.88216 1.89977 1.94162 1.89444 1.96702 1.89425 1.90356 1.92451 1.91299 1.85817 1.96416 1.89593 1.90481 1.92281 1.91459 1.85839 2.14513 2.06794 2.06970 2.14916 2.07698 2.05674 1.92123 1.93847 1.94816 1.88743 1.88991 1.87663 1.93874 1.96496 1.91015 1.88681 1.88702 1.87345 1.93385 1.95094 1.92367 1.87643 1.88743 1.88945 1.96274 1.91157 1.93922 1.87492 1.88525 1.88754 2.16020 2.07114 2.05183 2.14885 2.10541 2.02890 2.04620 2.08549 2.15089 2.08432 2.06593 2.13288 1.96834 1.93918 1.89709 1.90575 1.89648 1.85294 2.17083 2.08499 2.02733 1.93312 1.93272 1.94358 1.88879 1.87749 1.88604 -0.78022 -2.91701 1.34851 1.31409 -0.82270 -2.84037 -2.90577 1.24063 -0.77704 0.26588 -2.90706 -1.84105 1.26919 2.35384 -0.81909 1.06646 -3.12687 -1.03277 -3.10317 -1.01332 1.08078 -0.98637 1.10347 -3.08561 1.17498 -2.98929 -0.90737 -0.94215 1.17676 -3.02451 -3.03087 -0.91196 1.16996 -0.79898 -2.93290 1.33076 1.29728 -0.83664 -2.85616 -2.92176 1.22750 -0.79202 0.28617 -2.88234 -1.82327 1.29141 2.37326 -0.79525 -3.12535 -1.03277 1.06936 -1.01451 1.07807 -3.10298 1.10127 -3.08934 -0.98721 -3.00836 -0.92505 1.15915 1.16302 -3.03685 -0.95265 -0.92680 1.15651 -3.04248 1.09938 -3.06513 -1.02481 -3.06411 -0.94543 1.09488 -1.02402 1.09466 3.13498 -0.02816 3.14006 -3.13838 0.02984 -3.13551 0.01183 -0.02389 3.12345 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0.00016 -0.00100 -0.00104 -0.00104 -0.00091 -0.00094 -0.00095 -0.00066 -0.00070 -0.00070 -0.00053 -0.00044 -0.00040 -0.00033 -0.00024 -0.00020 -0.00037 -0.00028 -0.00024 -0.00088 -0.00109 -0.00027 -0.00047 0.00056 0.00037 -0.00002 -0.00021 0.00040 0.00060 0.00060 0.00080 0.00040 0.00015 0.00059 0.00034 -0.00022 -0.00019 -0.00041 -0.00038 -0.00028 -0.00031 -0.00001 -0.00005 0.00024 0.00025 0.00035 -0.00003 -0.00001 0.00009 0.00038 0.00108 0.00042 0.00112 -0.00052 -0.00050 -0.00052 -0.00041 -0.00039 -0.00040 -0.00066 -0.00064 -0.00065 2.39025 2.93930 2.91902 2.94895 2.94154 2.93734 2.91984 2.94716 2.94008 2.90471 2.09332 2.09405 2.09322 2.09447 2.70877 2.68522 2.66726 2.09099 2.08829 2.08708 2.08876 2.08684 2.09090 2.08808 2.08769 2.09114 2.08639 2.09097 2.08895 2.66516 2.07231 2.67840 2.07085 2.70407 2.88255 2.80213 2.93543 2.09077 2.09038 2.10909 2.08781 2.08865 2.08833 1.92911 1.91861 1.87960 1.89717 1.94267 1.89645 1.92393 1.92197 1.88227 1.89968 1.94147 1.89436 1.96728 1.89425 1.90334 1.92454 1.91291 1.85816 1.96427 1.89593 1.90463 1.92282 1.91462 1.85840 2.14518 2.06790 2.06967 2.14926 2.07692 2.05671 1.92118 1.93841 1.94812 1.88748 1.88997 1.87668 1.93867 1.96499 1.91004 1.88689 1.88705 1.87350 1.93374 1.95099 1.92360 1.87649 1.88748 1.88949 1.96265 1.91148 1.93923 1.87499 1.88532 1.88757 2.16033 2.07103 2.05181 2.14888 2.10556 2.02871 2.04606 2.08569 2.15084 2.08436 2.06594 2.13283 1.96837 1.93903 1.89700 1.90582 1.89642 1.85314 2.17077 2.08498 2.02742 1.93310 1.93262 1.94365 1.88883 1.87747 1.88607 -0.77975 -2.91675 1.34889 1.31455 -0.82244 -2.83999 -2.90530 1.24089 -0.77665 0.26607 -2.90749 -1.84107 1.26856 2.35400 -0.81955 1.06632 -3.12703 -1.03293 -3.10327 -1.01343 1.08066 -0.98658 1.10326 -3.08583 1.17498 -2.98923 -0.90729 -0.94212 1.17686 -3.02439 -3.03066 -0.91168 1.17026 -0.79899 -2.93301 1.33074 1.29730 -0.83672 -2.85616 -2.92162 1.22755 -0.79189 0.28691 -2.88140 -1.82277 1.29210 2.37400 -0.79431 -3.12500 -1.03240 1.06976 -1.01412 1.07848 -3.10254 1.10137 -3.08922 -0.98705 -3.00936 -0.92608 1.15811 1.16211 -3.03779 -0.95360 -0.92746 1.15582 -3.04318 1.09885 -3.06557 -1.02521 -3.06444 -0.94568 1.09468 -1.02438 1.09438 3.13474 -0.02905 3.13897 -3.13865 0.02937 -3.13495 0.01221 -0.02391 3.12324 -3.13396 0.01710 -0.01766 3.13340 0.00461 -3.10100 3.14070 0.03508 -0.00155 -3.13175 3.13097 0.00077 0.00829 3.13804 3.11245 -0.04099 1.74010 -2.39678 -0.36394 -1.36325 0.78306 2.81589 -0.03274 3.10127 3.12058 -0.02860 -1.01648 -3.11205 1.07206 3.10199 1.00642 -1.09265 1.08790 -1.00768 -3.10675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.004576 0.000791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.264728e-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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 18 17 4 6 8 9 5 7 10 11 5 19 20 21 22 7 12 13 23 24 25 26 27 28 29 30 31 32 33 34 14 35 15 36 15 16 17 18 37 38 39 40 41 42 1.2649 1.5553 1.5446 1.5605 1.5567 1.5543 1.5451 1.5595 1.5559 1.5371 1.1077 1.1082 1.1077 1.1084 1.4334 1.421 1.4115 1.1065 1.1051 1.1045 1.1053 1.1043 1.1065 1.105 1.1048 1.1066 1.1041 1.1065 1.1054 1.4104 1.0966 1.4174 1.0958 1.4309 1.5254 1.4828 1.5534 1.1064 1.1062 1.1161 1.1048 1.1053 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 8 5 5 5 7 7 10 2 2 2 5 5 19 3 3 3 4 4 21 2 2 7 3 3 6 2 2 2 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 6 6 14 7 7 15 12 12 15 13 13 14 14 14 14 18 18 37 1 1 15 16 16 16 40 40 41 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 6 8 9 8 9 9 7 10 11 10 11 11 5 19 20 19 20 20 4 21 22 21 22 22 7 12 12 6 13 13 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 15 36 36 15 16 16 14 17 17 18 37 38 37 38 38 15 39 39 40 41 42 41 42 42 110.5313 109.915 107.6943 108.7057 111.3057 108.6641 110.2366 110.1053 107.8399 108.8486 111.2466 108.5436 112.7019 108.5326 109.066 110.2665 109.6062 106.4651 112.5381 108.629 109.1375 110.1689 109.6979 106.478 122.9072 118.4841 118.585 123.1379 119.0024 117.8425 110.0784 111.0663 111.6211 108.1418 108.2839 107.5232 111.0817 112.584 109.4435 108.1064 108.1185 107.3408 110.8016 111.7805 110.2184 107.5116 108.1417 108.2576 112.4567 109.5248 111.1094 107.4251 108.0168 108.1479 123.7705 118.6677 117.561 123.1198 120.6309 116.2473 117.2386 119.4899 123.2367 119.4228 118.3688 122.2051 112.7774 111.107 108.695 109.1912 108.6603 106.1658 124.3797 119.4613 116.1573 110.7594 110.7365 111.3591 108.2195 107.5721 108.0623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 2 2 2 19 19 19 20 20 20 2 2 12 12 2 2 7 7 3 3 6 6 6 6 35 35 7 7 36 36 12 12 16 16 12 12 12 15 15 15 13 13 14 14 14 14 14 37 37 37 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 19 20 5 19 20 5 19 20 7 12 7 12 7 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 4 21 22 4 21 22 4 21 22 6 13 6 13 6 13 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 21 22 3 21 22 3 21 22 3 13 3 13 14 35 14 35 15 36 15 36 15 16 15 16 14 17 14 17 13 17 13 17 18 37 38 18 37 38 1 39 1 39 40 41 42 40 41 42 40 41 -44.703 -167.1322 77.2642 75.2919 -47.1373 -162.7409 -166.4882 71.0827 -44.521 15.2338 -166.5621 -105.4846 72.7195 134.8654 -46.9306 61.1038 -179.1566 -59.1733 -177.7985 -58.0589 61.9244 -56.5151 63.2244 -176.7922 67.3215 -171.2738 -51.9885 -53.9814 67.4233 -173.2914 -173.6562 -52.2515 67.0338 -45.778 -168.0428 76.2471 74.3288 -47.936 -163.6462 -167.4043 70.3308 -45.3793 16.3964 -165.146 -104.4655 73.9921 135.9779 -45.5645 -179.0693 -59.1736 61.2698 -58.1269 61.7688 -177.7877 63.0979 -177.0064 -56.563 -172.3661 -53.0013 66.4145 66.6363 -173.9989 -54.5831 -53.1017 66.2632 -174.321 62.9898 -175.619 -58.7174 -175.5606 -54.1694 62.7322 -58.6718 62.7194 179.621 -1.6136 179.912 -179.8159 1.7097 -179.6516 0.6778 -1.3687 178.9607 -179.5855 0.9453 -1.0461 179.4846 0.2414 -177.683 179.9153 1.9909 -0.0759 -179.4253 179.4149 0.0655 0.4909 179.8143 178.3308 -2.3457 99.6868 -137.3398 -20.8728 -78.1068 44.8666 161.3336 -1.8975 177.6273 178.7722 -1.703 -58.2099 -178.2785 61.4542 177.7548 57.6862 -62.5811 62.3696 -57.699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1812999999999 AuxInfo=1/0/N:18,8,9,10,11,16,4,5,12,13,17,14,15,6,7,2,3,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:42O1CCCCC3C3CCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s16;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.564328 0.000000 5.229139 3.060514 0.000000 7.156452 1.544942 2.540323 0.000000 6.611127 2.540420 1.544779 1.519307 0.000000 5.047978 1.533987 2.586464 2.547123 2.894302 0.000000 4.264276 2.586442 1.534019 2.894246 2.547109 1.416968 0.000000 7.155017 1.544744 3.937364 2.529071 3.165705 2.501633 3.508184 0.000000 7.444861 1.547482 4.338310 2.475927 3.844564 2.552927 3.760265 2.506302 0.000000 5.630417 3.937699 1.544852 3.165822 2.529009 3.508407 2.501732 5.124978 4.847152 0.000000 5.092367 4.338137 1.547489 3.844480 2.475844 3.760112 2.552836 4.846524 5.749332 2.506419 0.000000 4.734897 2.541283 3.862680 3.849978 4.296898 1.412979 2.431836 3.153029 3.001765 4.681869 4.873946 0.000000 2.869619 3.862646 2.541391 4.296823 3.850039 2.431812 1.413010 4.681772 4.874023 3.152900 3.001918 2.765196 0.000000 3.562790 3.840089 4.357098 4.987631 5.166684 2.452364 2.824148 4.423131 4.331901 5.058018 5.112105 1.393550 2.402358 0.000000 2.366033 4.356950 3.840084 5.166468 4.987646 2.824033 2.452302 5.058093 5.111926 4.422772 4.332041 2.402327 1.393449 1.384884 0.000000 4.062318 5.024907 5.850822 6.314109 6.611541 3.805761 4.317599 5.435683 5.235688 6.506795 6.557888 2.488989 3.783155 1.493860 2.509460 0.000000 1.232837 5.813521 4.993150 6.575035 6.279977 4.280332 3.770572 6.470508 6.521653 5.407162 5.209648 3.747877 2.456288 2.476911 1.456704 2.916999 0.000000 4.751724 5.698446 6.593000 6.917820 7.391950 4.575488 5.103753 6.364043 5.562329 6.944766 7.473058 3.321447 4.565072 2.507208 3.342986 1.525539 3.545866 0.000000 8.202401 2.181857 3.483134 1.097742 2.147016 3.486277 3.945812 2.665321 2.795767 4.080645 4.616747 4.695952 5.357184 5.924615 6.198906 7.184283 7.622439 7.798918 0.000000 7.300955 2.183664 2.774552 1.097307 2.147464 2.935571 3.161998 3.468988 2.591001 2.827098 4.222378 4.161749 4.453680 5.211524 5.328663 6.523063 6.683177 6.903037 1.749905 0.000000 7.391371 3.483238 2.181667 2.146993 1.097727 3.945817 3.486199 4.080600 4.616821 2.665043 2.795807 5.357181 4.695913 6.198999 5.924497 7.659101 7.151467 8.380372 2.424714 2.483900 0.000000 6.763270 2.774652 2.183701 2.147487 1.097415 3.162273 2.935847 2.826902 4.222375 3.469081 2.590933 4.454091 4.162236 5.329399 5.212103 6.719048 6.489784 7.681779 2.483870 3.053038 1.749950 0.000000 8.228208 2.192986 4.609022 2.734752 3.527712 3.469058 4.429252 1.096112 2.771321 5.700349 5.515915 4.164550 5.685423 5.478694 6.127079 6.448433 7.550694 7.302346 2.409754 3.663141 4.234151 3.165402 0.000000 7.150248 2.198328 4.723405 3.494145 4.167983 2.794924 3.984458 1.096425 2.740551 5.910459 5.600785 2.922543 4.947772 4.149676 5.022759 4.904099 6.372907 5.866313 3.676380 4.321175 5.134401 3.820128 1.764757 0.000000 6.826523 2.203257 3.646508 2.853033 2.928990 2.730873 3.365980 1.095425 3.482727 5.033205 4.231049 3.479792 4.464918 4.546489 4.962364 5.637464 6.306233 6.740397 3.053766 3.897769 3.841858 2.265902 1.771271 1.760132 0.000000 7.294093 2.195923 4.354642 2.787969 4.111701 2.772858 3.777504 3.474838 1.096383 4.523268 5.863319 3.182935 4.766632 4.331598 5.003319 5.235396 6.341546 5.303520 3.282789 2.462435 4.798969 4.719130 3.805106 3.732212 4.349857 0.000000 7.511145 2.212468 5.099427 3.458039 4.718360 2.891476 4.259875 2.721690 1.094912 5.711746 6.434662 2.823395 5.193342 4.122469 5.147396 4.749181 6.497863 5.055440 3.751305 3.662928 5.578043 4.950412 3.057513 2.498401 3.742764 1.767793 0.000000 8.483328 2.192819 4.934527 2.646665 4.134869 3.504074 4.619940 2.805012 1.096590 5.394699 6.322202 4.061568 5.835274 5.412939 6.170218 6.295759 7.592918 6.605423 2.524003 2.756596 4.728086 4.476558 2.623122 3.153995 3.821466 1.771291 1.757403 0.000000 4.974262 4.723835 2.198523 4.168140 3.494101 3.984847 2.795203 5.910531 5.601579 1.096401 2.740683 4.948076 2.922575 5.022854 4.149474 6.408071 4.880659 6.778313 5.134476 3.820322 3.676076 4.321313 6.594224 6.592644 5.768950 5.190035 6.367229 6.263200 0.000000 6.032894 3.646893 2.203249 2.929097 2.852935 3.366159 2.730852 5.033316 4.231802 1.095413 3.482757 4.464889 3.479436 4.962016 4.545815 6.341022 5.607255 6.586843 3.841897 2.266078 3.053449 3.897842 5.554894 5.769014 5.177033 3.723763 5.124585 4.760140 1.760157 0.000000 6.538988 4.609130 2.193003 3.527591 2.734506 4.429302 3.469068 5.700119 5.516270 1.096050 2.771587 5.685380 4.164480 6.126964 5.478381 7.587121 6.421298 8.035900 4.233920 3.165476 2.409284 3.662990 6.124532 6.593949 5.554565 5.226770 6.467495 5.893851 1.764717 1.771141 0.000000 4.417966 5.099431 2.212685 4.718462 3.458095 4.259861 2.891514 5.711239 6.434920 2.722014 1.094994 5.193350 2.823564 5.147560 4.122588 6.532821 4.728491 7.386387 5.578138 4.950618 3.751429 3.662987 6.467262 6.366505 5.123912 6.425267 7.068667 7.106758 2.498748 3.743012 3.058056 0.000000 6.092961 4.934411 2.192759 4.134842 2.646590 4.619801 3.503955 5.394105 6.322250 2.805065 1.096529 5.835182 4.061617 6.170340 5.412975 7.629351 6.270600 8.516209 4.728059 4.476715 2.524118 2.756395 5.893550 6.262462 4.759384 6.442873 7.106531 6.747754 3.153951 3.821498 2.623397 1.757370 0.000000 5.072457 4.354254 2.195930 4.111503 2.787883 3.777243 2.772781 4.522393 5.863031 3.474967 1.096395 4.766539 3.183310 5.003697 4.332067 6.376497 5.209712 7.471152 4.798795 4.718978 3.282886 2.462342 5.226141 5.188964 3.722769 6.153336 6.424681 6.442517 3.732422 4.349870 3.805325 1.767823 1.771234 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3.796538 2.559411 4.930387 5.819870 2.529086 0.000000 4.857818 2.549240 3.899913 3.857570 4.313472 1.420964 2.454182 3.171964 2.993638 4.714742 4.910524 0.000000 2.877959 3.882289 2.548451 4.304534 3.845532 2.436586 1.411486 4.699576 4.891364 3.188806 2.987112 2.772790 0.000000 3.720534 3.879998 4.436118 5.034061 5.222979 2.497276 2.892235 4.459656 4.343266 5.139692 5.180862 1.410390 2.459471 0.000000 2.432451 4.399416 3.880527 5.203087 5.016519 2.856624 2.487464 5.097231 5.143124 4.477688 4.346491 2.425694 1.417376 1.430885 0.000000 4.321167 5.074742 5.960686 6.373758 6.695271 3.873217 4.416334 5.490566 5.234682 6.607924 6.670222 2.536572 3.883517 1.525401 2.601331 0.000000 1.264852 5.881617 5.030752 6.630259 6.314368 4.337992 3.815101 6.531602 6.586168 5.463761 5.201441 3.809385 2.490986 2.551044 1.482835 3.057746 0.000000 4.674583 5.876054 6.696268 7.075176 7.522332 4.721883 5.205178 6.563842 5.738374 7.019327 7.537311 3.479759 4.606669 2.564092 3.354315 1.553379 3.527351 0.000000 8.248416 2.177468 3.528267 1.107741 2.183895 3.486575 3.961053 2.666035 2.821254 4.128730 4.690193 4.698755 5.371415 5.965120 6.237791 7.233081 7.681315 7.967210 0.000000 7.239707 2.184734 2.804621 1.108152 2.175739 2.927176 3.166656 3.490175 2.606834 2.852593 4.273457 4.155162 4.463878 5.247433 5.361352 6.562300 6.737783 7.030866 1.775089 0.000000 7.376325 3.530115 2.177797 2.182609 1.107689 3.964283 3.485311 4.136188 4.687127 2.676019 2.817105 5.383615 4.694599 6.264035 5.957340 7.750927 7.184341 8.511643 2.489690 2.534551 0.000000 6.839623 2.810272 2.184933 2.177084 1.108374 3.160130 2.913665 2.870292 4.280400 3.493583 2.616133 4.458769 4.128011 5.362817 5.211767 6.788395 6.489790 7.804845 2.537611 3.093101 1.775374 0.000000 8.431785 2.201142 4.734984 2.802012 3.652719 3.491723 4.495944 1.106512 2.740470 5.812046 5.684507 4.155675 5.730596 5.494508 6.172074 6.457891 7.619169 7.463576 2.460560 3.710530 4.383463 3.322323 0.000000 7.283129 2.212696 4.728833 3.522079 4.176167 2.761371 3.948740 1.105089 2.810589 5.928476 5.603087 2.880187 4.876354 4.094571 4.966287 4.877158 6.337675 6.027797 3.711434 4.351152 5.166877 3.814343 1.790830 0.000000 7.137492 2.219245 3.693675 2.808900 2.902848 2.801116 3.431091 1.104470 3.511721 5.075523 4.306133 3.585646 4.534332 4.683691 5.080015 5.816292 6.442701 7.017072 2.965480 3.870112 3.808288 2.226228 1.791936 1.782151 0.000000 7.246985 2.209692 4.402705 2.823295 4.155834 2.777898 3.800742 3.507208 1.105331 4.557184 5.918643 3.172793 4.782830 4.342262 5.032389 5.227863 6.405629 5.455245 3.314446 2.474255 4.861904 4.770100 3.791297 3.795323 4.384805 0.000000 7.581627 2.227798 5.162967 3.498796 4.771218 2.906146 4.294195 2.744223 1.104330 5.766243 6.505323 2.816205 5.210673 4.118718 5.173588 4.725787 6.560755 5.249071 3.778895 3.686858 5.650868 5.005647 2.998259 2.571320 3.795405 1.788858 0.000000 8.521070 2.189545 4.985810 2.670018 4.176749 3.510437 4.644845 2.819228 1.106462 5.434599 6.391195 4.061746 5.853056 5.432975 6.207088 6.303599 7.662696 6.799640 2.533145 2.764087 4.791825 4.533536 2.574263 3.247352 3.810698 1.790722 1.781063 0.000000 4.714265 4.710539 2.208418 4.164378 3.520480 3.940336 2.760105 5.926504 5.563143 1.104977 2.801911 4.889202 2.902137 5.011333 4.122537 6.413426 4.862490 6.703795 5.158574 3.799012 3.718782 4.350195 6.660219 6.540236 5.800914 5.125583 6.327589 6.231113 0.000000 5.968850 3.671091 2.220662 2.891663 2.813730 3.424927 2.804604 5.064001 4.259026 1.104787 3.510506 4.547331 3.603408 5.118490 4.698371 6.510742 5.783083 6.770004 3.801077 2.209955 2.981848 3.873951 5.596043 5.790167 5.184341 3.752473 5.177338 4.754302 1.782185 0.000000 6.332110 4.723931 2.202176 3.642954 2.807758 4.494802 3.494352 5.818620 5.651152 1.106595 2.739361 5.746849 4.171595 6.214793 5.513585 7.696816 6.436290 8.124715 4.378494 3.300326 2.475035 3.722703 6.318019 6.668327 5.615377 5.352293 6.601154 6.032300 1.790806 1.791964 0.000000 4.357411 5.162203 2.225328 4.767439 3.499135 4.288897 2.896336 5.790580 6.491343 2.744879 1.104075 5.217926 2.805312 5.203292 4.121531 6.633180 4.696207 7.396982 5.650718 4.995995 3.781754 3.691949 6.624140 6.355065 5.214637 6.464029 7.123648 7.164875 2.564965 3.794926 3.005688 0.000000 6.082887 5.003648 2.189943 4.183549 2.681137 4.656121 3.510995 5.482245 6.395750 2.810127 1.106501 5.875276 4.056099 6.245564 5.436390 7.747293 6.271068 8.589221 4.804173 4.525680 2.536243 2.793440 6.079353 6.281486 4.815323 6.499145 7.182398 6.818451 3.230703 3.805783 2.565477 1.781854 0.000000 5.186304 4.423804 2.209432 4.158551 2.817330 3.816351 2.781357 4.604503 5.935195 3.505229 1.105434 4.808651 3.163724 5.072367 4.343622 6.497528 5.197039 7.553260 4.863814 4.767609 3.297667 2.472670 5.397002 5.180481 3.808627 6.212262 6.496524 6.512696 3.790545 4.385329 3.788647 1.787721 1.791170 0.000000 5.821607 2.712718 4.786096 4.206499 4.936439 2.171799 3.444414 3.090220 2.701939 5.590863 5.862232 1.096596 3.869383 2.150105 3.414073 2.692567 4.693828 3.570214 4.863891 4.525008 5.998839 5.024964 3.918956 2.532106 3.748341 3.043382 2.140680 3.705881 5.855373 5.290068 6.592988 6.255102 6.775816 5.705098 0.000000 2.490924 4.791884 2.749541 4.960734 4.232220 3.442625 2.183861 5.598414 5.860233 3.154408 2.722460 3.867677 1.095818 3.428503 2.140924 4.739493 2.626364 5.360631 6.021717 5.062614 4.902012 4.531780 6.602352 5.857048 5.302237 5.694476 6.258257 6.773783 2.600876 3.809359 3.984100 2.153252 3.729403 3.046429 4.964169 0.000000 4.051116 5.881367 6.469351 7.148368 7.291511 4.606028 4.953790 6.146018 6.207188 7.197456 6.950760 3.360188 4.208534 2.183239 2.842618 1.106413 2.850564 2.183363 8.019012 7.412946 8.347165 7.281237 7.154194 5.496595 6.317507 6.260007 5.707541 7.268505 6.918752 7.239868 8.261518 6.816031 8.051725 6.674858 3.602917 4.911819 0.000000 5.361310 4.965759 6.389328 6.405882 6.890982 4.028264 4.863517 5.167718 4.970109 7.147943 7.176725 2.613046 4.599946 2.152261 3.464770 1.106193 4.097957 2.176289 7.140306 6.677764 7.976225 6.900945 6.043682 4.390051 5.603260 5.122274 4.268525 5.965725 7.101070 6.977206 8.221210 7.286536 8.222884 6.918983 2.322626 5.550198 1.768991 0.000000 2.057726 6.474593 6.019605 7.394753 7.216366 4.964189 4.694312 7.036551 7.023231 6.478438 6.252507 4.143540 3.474093 2.745608 2.214430 2.642536 1.116116 2.985046 8.415194 7.512573 8.139910 7.349705 8.116930 6.679550 7.029347 6.858723 6.830383 8.121691 5.902447 6.703619 7.483732 5.790869 7.336435 6.170318 4.839233 3.731796 2.174247 3.694689 0.000000 5.298381 5.450349 6.538209 6.613365 7.246444 4.479502 5.112801 6.283342 5.070048 6.736516 7.571188 3.332000 4.757402 2.818415 3.720987 2.202330 4.188400 1.104834 7.461490 6.456166 8.198304 7.633017 7.090101 5.816871 6.874837 4.667903 4.595160 6.088930 6.513571 6.323685 7.832886 7.522023 8.567553 7.683305 3.284781 5.584507 3.105894 2.538983 3.864894 0.000000 5.454064 6.796466 7.773904 8.066738 8.560193 5.715466 6.266842 7.368073 6.559405 8.124061 8.585964 4.399607 5.654065 3.518598 4.345267 2.202369 4.337457 1.105274 8.913642 8.044081 9.567452 8.795550 8.230502 6.721019 7.849964 6.317576 5.942978 7.581586 7.802137 7.860772 9.229635 8.437677 9.649259 8.546224 4.313650 6.385011 2.516828 2.508566 3.580592 1.790500 0.000000 3.960929 6.311748 6.626853 7.349251 7.641936 5.019503 5.209596 7.128311 6.302379 6.795417 7.367190 3.959705 4.386797 2.852760 3.154943 2.210133 2.975022 1.105105 8.321928 7.225936 8.572446 7.993902 8.076692 6.710680 7.486983 5.905819 5.971427 7.385397 6.317223 6.618537 7.881697 7.074018 8.413407 7.476064 4.302594 4.954135 2.557554 3.106249 2.443626 1.783015 1.788939 0.000000 0.5571179 0.3313227 0.2346141 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= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11335 LenP2D= 36826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.09D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -735.980755896586 -736.141696127129 -0.160940230543 -736.321646889311 -0.179950762182 -733.443678028357 2.877968860954 -736.030729158441 -2.587051130084 -736.395163700830 -0.364434542389 -736.418622547201 -0.023458846371 -736.420704553303 -0.002082006101 -736.420959647899 -0.000255094596 -736.420965549658 -0.000005901759 -736.420967825439 -0.000002275781 -736.420883921654 0.000083903785 -736.420884632398 -0.000000710744 -736.420884478445 0.000000153953 -736.420884687133 -0.000000208688 -736.420884691489 -0.000000004356 -736.420884692018 -0.000000000530 -736.420884692117 -0.000000000099 -736.420884692089 0.000000000028 -736.420884692 19 7.334345937753e+02 -4.465643662021e+03 1.618388529177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.35511645e-01 -1.31666554e+00 -3.20908413e-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 8 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 1 0.006222443 0.045296259 0.009274285 -0.005711619 -0.006464739 -0.003628157 -0.005451418 0.007554261 0.002176548 0.000358206 0.001971585 0.001278363 0.000748399 -0.002013878 -0.001111802 -0.003883239 -0.006309953 -0.000772634 -0.000427959 0.007859144 0.000155407 0.000532618 -0.000057750 0.004575979 0.004876973 -0.000989759 -0.000739491 0.000415950 0.000092151 -0.004084881 0.004723136 0.000885799 0.001034602 -0.009117421 0.001747878 -0.000756436 -0.018938924 0.005372522 -0.000014222 0.002567692 -0.024750692 0.003825948 -0.001566841 0.013422325 -0.006482885 0.006106654 -0.008270810 0.008774235 0.004398674 -0.020408729 -0.002256578 0.005133719 -0.003868480 -0.004042651 -0.003675123 -0.006055328 0.002141710 0.002175974 -0.000537048 -0.007078986 -0.003013781 0.006209870 -0.002442846 0.001651314 0.000409202 0.007201363 -0.006247678 -0.002863153 -0.001119173 0.005233908 -0.003351667 0.000923755 -0.000476230 0.005093939 0.003664275 0.001410751 0.001970075 -0.005595137 0.004876633 -0.004338952 0.002348239 -0.006429921 -0.000892538 0.000962664 0.005469937 0.002947605 -0.000263399 -0.000413838 -0.005171009 -0.003851444 -0.006124693 0.003453205 0.000421502 0.005284811 0.003638396 -0.001686688 -0.006409912 0.001352553 -0.001527633 0.000976886 -0.001937697 0.005591353 -0.000569505 -0.005616690 0.000667391 0.001816712 0.005003012 0.001374596 0.005040316 0.004084137 0.001324501 -0.002031384 -0.005299710 0.002426176 0.007026272 -0.007451448 -0.004258709 -0.004246590 -0.002935370 -0.003150710 0.006208720 -0.004069736 -0.000862110 0.001479378 0.005291218 -0.004416319 0.045296259 0.006740829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.434386091864 -736.434406139517 -0.000020047652 -736.434406033522 0.000000105995 -736.434406264894 -0.000000231372 -736.434406338341 -0.000000073448 -736.434406346362 -0.000000008021 -736.434406346744 -0.000000000382 -736.434406346792 -0.000000000048 -736.434406346786 0.000000000006 -736.434406347 9 7.324679209123e+02 -4.434515639092e+03 1.603408293513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751560 -9.974678 -9.923368 -9.923107 -9.920469 -9.918787 -9.913652 -9.912194 -9.907843 -9.903678 -9.903413 -9.893132 -9.891979 -9.891660 -9.888516 -9.888309 -9.883063 -9.881858 -0.940040 -0.798064 -0.760353 -0.737340 -0.709698 -0.682025 -0.657893 -0.649441 -0.621320 -0.615214 -0.591156 -0.575766 -0.568981 -0.534493 -0.517569 -0.505393 -0.463864 -0.443595 -0.433092 -0.419468 -0.407876 -0.398468 -0.391610 -0.384172 -0.382090 -0.376280 -0.373403 -0.364849 -0.358763 -0.349684 -0.347491 -0.345171 -0.340003 -0.336090 -0.333194 -0.325786 -0.316583 -0.309940 -0.309716 -0.305977 -0.296872 -0.293691 -0.286341 -0.276939 -0.263672 -0.262079 -0.222693 -0.215519 -0.196318 -0.093998 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13256 0.85914 0.97822 0.86344 1.34905 1.06029 0.94769 0.45860 0.21455 0.35404 1.17437 0.81389 0.72085 0.55204 0.85520 0.86123 0.85379 0.06447 -0.03015 -0.03777 1.17437 0.81390 0.72082 0.54805 0.85519 0.85999 0.85539 0.06684 -0.03315 -0.04025 1.17429 0.81412 0.71954 0.66181 0.88351 0.87082 0.90609 0.18035 0.09711 0.18451 1.17429 0.81412 0.71961 0.66158 0.88115 0.87217 0.90734 0.16638 0.10426 0.19155 1.17444 0.81366 0.75209 0.50373 0.91384 0.91210 0.73623 -0.08098 -0.25850 0.20173 1.17439 0.81368 0.74715 0.50541 0.91531 0.90347 0.76233 -0.11384 -0.27043 0.21268 1.17428 0.81423 0.72514 0.71087 0.91867 0.91481 0.86440 0.22751 0.24921 0.14428 1.17427 0.81423 0.72516 0.71690 0.92118 0.87992 0.89862 0.21966 0.18243 0.20787 1.17427 0.81423 0.72494 0.71154 0.92223 0.91392 0.86241 0.23476 0.24589 0.14156 1.17427 0.81423 0.72477 0.71831 0.92222 0.87983 0.89899 0.21731 0.18179 0.20826 1.17433 0.81383 0.74620 0.58651 0.91984 0.93355 0.77757 0.15816 0.25673 0.26760 1.17434 0.81378 0.74889 0.61278 0.92324 0.96046 0.73574 0.16379 0.22520 0.22702 1.17442 0.81379 0.75357 0.44294 0.91793 0.91002 0.74045 -0.11130 -0.24134 0.18823 1.17432 0.81380 0.74677 0.48897 0.90946 0.91374 0.79696 -0.06368 -0.21551 0.24261 1.17425 0.81420 0.71939 0.69278 0.88809 0.90703 0.88121 0.14724 0.22276 0.12736 1.17461 0.81384 0.78938 0.52133 0.96288 0.86562 0.66233 0.18273 0.09235 0.18677 1.17427 0.81436 0.72616 0.68508 0.90976 0.92311 0.86412 0.21075 0.22678 0.13927 0.51428 0.28265 0.51497 0.27466 0.51418 0.28194 0.51490 0.27603 0.51136 0.27276 0.51220 0.26402 0.51241 0.25882 0.51062 0.26500 0.51383 0.27616 0.51070 0.27260 0.51156 0.25790 0.51281 0.26394 0.51155 0.27381 0.51305 0.26642 0.51090 0.27617 0.51067 0.26786 0.51795 0.24852 0.51178 0.21713 0.51334 0.27402 0.51508 0.26402 0.51633 0.30620 0.51021 0.26420 0.51108 0.26834 0.51106 0.26543 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 O 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 H -0.217568 0.172077 0.178853 -0.492129 -0.492439 0.331673 0.349859 -0.743401 -0.740230 -0.745760 -0.739988 -0.634318 -0.585244 0.411294 0.192563 -0.574316 -0.251841 -0.673664 0.203070 0.210363 0.203872 0.209062 0.215875 0.223784 0.228771 0.224375 0.210009 0.216697 0.230545 0.223251 0.214646 0.220535 0.212933 0.221478 0.233529 0.271091 0.212640 0.220897 0.177477 0.225591 0.220579 0.223508 0.00000 -1.02365425e+00 -1.45213966e+00 7.40965661e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6019 -3.6910 0.1883 4.5198 -109.3340 -115.0193 -111.7582 -13.4633 1.1488 -0.3143 2.7031 -2.9821 0.2789 -13.4633 1.1488 -0.3143 8.0988 -20.1483 11.2352 -29.2850 -42.6337 8.4426 7.2927 5.8890 5.8413 1.4682 -3883.0284 -2329.1145 -568.1194 -109.2282 71.2302 -73.2540 13.5724 52.0250 35.6544 -1128.0457 -752.0162 -480.8825 9.3653 24.0485 20.9775 0 -736.4344063 5.019E-9 2.321E-5 2.0097253,-2.2171144,0.2073891,-10.0096024,0.8540886,-0.2336696 C01 [X(C17H24O1)] -1.0236543 -1.4521397 0.0740966 @ 0.000004310 0.000009012 -0.000029488 -0.000005067 -0.000045070 -0.000018351 -0.000000024 0.000037364 0.000008283 -0.000024987 0.000044404 0.000003012 -0.000032094 -0.000031576 -0.000001334 0.000012491 -0.000002180 -0.000033617 0.000007120 0.000012635 -0.000002444 0.000013781 -0.000014792 0.000053526 0.000005186 -0.000003403 0.000028299 0.000028274 0.000008255 -0.000050057 0.000028590 -0.000002008 -0.000006172 0.000021557 0.000067547 -0.000003565 -0.000052912 -0.000040365 -0.000001248 0.000008750 -0.000098824 0.000010936 -0.000001799 0.000079330 -0.000018173 0.000022032 -0.000003486 0.000030615 -0.000003643 -0.000073777 0.000063263 -0.000002593 -0.000014520 -0.000007974 -0.000000480 0.000008122 -0.000002176 0.000004846 -0.000004095 0.000024513 0.000008128 0.000007518 -0.000000564 0.000007938 0.000021976 -0.000026011 0.000000960 0.000014111 -0.000000742 -0.000010917 0.000013748 -0.000002498 0.000003572 -0.000008125 -0.000018612 -0.000007024 0.000005024 0.000013213 -0.000017361 0.000008725 0.000005376 -0.000003318 0.000015519 0.000010952 0.000001619 -0.000010337 0.000003823 0.000001984 0.000016457 0.000008877 0.000012786 -0.000003200 0.000001045 0.000016154 -0.000009208 -0.000016732 0.000013133 -0.000002852 -0.000015548 -0.000001721 0.000007231 -0.000013825 -0.000014750 -0.000010861 0.000014166 0.000026018 0.000023925 0.000014603 -0.000022367 -0.000005440 -0.000013898 -0.000014295 0.000002679 -0.000010932 -0.000013213 0.000013168 -0.000029771 -0.000000135 -0.000006185 0.000012921 -0.000012072 -0.000005326 0.000012329 -0.000008459 -0.000021120 0.000003978 220.1812999999999 AuxInfo=1/0/N:18,8,9,10,11,16,4,5,12,13,17,14,15,6,7,2,3,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:42O1CCCCC3C3CCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s16;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000042674 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:18,8,9,10,11,16,4,5,12,13,17,14,15,6,7,2,3,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:42O1CCCCC3C3CCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s16;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22182.inp" -scrdir="/scratch/" chk=000042674-Freq.chk nprocshared=8 mem=31GB #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 000042674 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 16 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 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 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 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 (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| 0.000439 0.000082 0.070491 0.026656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.065754e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1362.2050322295 228 528 228 67 67 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 42 42 42 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 0 220.1812999999999 AuxInfo=1/0/N:18,8,9,10,11,16,4,5,12,13,17,14,15,6,7,2,3,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:42O1CCCCC3C3CCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s16;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.654638 0.000000 5.207556 3.117490 0.000000 7.175212 1.555329 2.571010 0.000000 6.635540 2.574311 1.554309 1.537109 0.000000 5.126801 1.544646 2.619876 2.547576 2.902597 0.000000 4.289370 2.616580 1.545141 2.901338 2.542592 1.433439 0.000000 7.349605 1.560478 4.002453 2.550995 3.207774 2.523308 3.543570 0.000000 7.477956 1.556654 4.397412 2.512759 3.895228 2.560549 3.789504 2.532389 0.000000 5.484255 3.986985 1.559541 3.196437 2.552359 3.539432 2.525199 5.187957 4.894545 0.000000 5.095272 4.408135 1.555877 3.895947 2.513635 3.796538 2.559411 4.930388 5.819870 2.529086 0.000000 4.857818 2.549240 3.899913 3.857570 4.313471 1.420964 2.454182 3.171964 2.993637 4.714741 4.910524 0.000000 2.877958 3.882289 2.548451 4.304534 3.845531 2.436587 1.411487 4.699577 4.891364 3.188806 2.987113 2.772790 0.000000 3.720533 3.879999 4.436117 5.034061 5.222978 2.497276 2.892235 4.459657 4.343266 5.139692 5.180862 1.410390 2.459470 0.000000 2.432451 4.399416 3.880526 5.203087 5.016519 2.856624 2.487464 5.097231 5.143124 4.477687 4.346491 2.425694 1.417375 1.430884 0.000000 4.321167 5.074742 5.960686 6.373759 6.695271 3.873217 4.416335 5.490566 5.234682 6.607925 6.670223 2.536573 3.883517 1.525401 2.601331 0.000000 1.264852 5.881617 5.030752 6.630260 6.314368 4.337993 3.815102 6.531602 6.586168 5.463762 5.201442 3.809385 2.490986 2.551044 1.482835 3.057746 0.000000 4.674583 5.876054 6.696268 7.075176 7.522331 4.721883 5.205178 6.563842 5.738373 7.019327 7.537311 3.479759 4.606669 2.564092 3.354315 1.553379 3.527351 0.000000 8.248415 2.177467 3.528268 1.107741 2.183896 3.486575 3.961052 2.666034 2.821254 4.128730 4.690193 4.698754 5.371415 5.965120 6.237790 7.233081 7.681315 7.967210 0.000000 7.239706 2.184734 2.804622 1.108153 2.175739 2.927176 3.166656 3.490176 2.606834 2.852593 4.273457 4.155162 4.463879 5.247433 5.361351 6.562301 6.737783 7.030866 1.775089 0.000000 7.376324 3.530114 2.177797 2.182609 1.107689 3.964282 3.485310 4.136188 4.687127 2.676019 2.817105 5.383615 4.694599 6.264035 5.957339 7.750927 7.184341 8.511642 2.489690 2.534551 0.000000 6.839623 2.810272 2.184933 2.177084 1.108373 3.160130 2.913664 2.870293 4.280400 3.493582 2.616132 4.458769 4.128011 5.362816 5.211767 6.788396 6.489790 7.804845 2.537611 3.093101 1.775373 0.000000 8.431784 2.201142 4.734983 2.802012 3.652719 3.491723 4.495944 1.106511 2.740470 5.812046 5.684507 4.155674 5.730596 5.494508 6.172074 6.457891 7.619169 7.463575 2.460560 3.710530 4.383463 3.322323 0.000000 7.283128 2.212696 4.728833 3.522079 4.176166 2.761370 3.948739 1.105088 2.810589 5.928475 5.603086 2.880186 4.876354 4.094571 4.966286 4.877158 6.337675 6.027796 3.711434 4.351153 5.166877 3.814343 1.790830 0.000000 7.137492 2.219245 3.693675 2.808899 2.902848 2.801116 3.431091 1.104470 3.511721 5.075522 4.306133 3.585646 4.534332 4.683691 5.080015 5.816293 6.442701 7.017072 2.965480 3.870112 3.808288 2.226229 1.791936 1.782151 0.000000 7.246984 2.209692 4.402705 2.823295 4.155834 2.777897 3.800742 3.507208 1.105331 4.557183 5.918642 3.172792 4.782829 4.342262 5.032389 5.227863 6.405629 5.455245 3.314446 2.474255 4.861903 4.770099 3.791297 3.795323 4.384805 0.000000 7.581627 2.227799 5.162967 3.498797 4.771218 2.906146 4.294195 2.744224 1.104330 5.766243 6.505324 2.816205 5.210673 4.118718 5.173588 4.725787 6.560755 5.249071 3.778895 3.686859 5.650868 5.005648 2.998260 2.571320 3.795405 1.788859 0.000000 8.521070 2.189545 4.985810 2.670018 4.176749 3.510436 4.644844 2.819227 1.106462 5.434598 6.391195 4.061746 5.853056 5.432974 6.207087 6.303599 7.662696 6.799639 2.533144 2.764086 4.791824 4.533535 2.574263 3.247352 3.810697 1.790722 1.781064 0.000000 4.714265 4.710539 2.208418 4.164378 3.520480 3.940336 2.760104 5.926504 5.563143 1.104977 2.801911 4.889202 2.902137 5.011333 4.122537 6.413426 4.862490 6.703795 5.158574 3.799012 3.718781 4.350194 6.660219 6.540235 5.800914 5.125583 6.327589 6.231112 0.000000 5.968850 3.671092 2.220662 2.891664 2.813731 3.424927 2.804604 5.064002 4.259026 1.104787 3.510507 4.547331 3.603408 5.118490 4.698371 6.510743 5.783083 6.770004 3.801077 2.209956 2.981848 3.873951 5.596044 5.790168 5.184341 3.752473 5.177339 4.754302 1.782184 0.000000 6.332110 4.723930 2.202176 3.642954 2.807759 4.494802 3.494352 5.818620 5.651152 1.106596 2.739361 5.746849 4.171595 6.214793 5.513584 7.696816 6.436290 8.124715 4.378495 3.300326 2.475035 3.722703 6.318019 6.668327 5.615376 5.352292 6.601154 6.032299 1.790806 1.791963 0.000000 4.357410 5.162202 2.225328 4.767439 3.499135 4.288897 2.896335 5.790580 6.491343 2.744879 1.104076 5.217926 2.805312 5.203291 4.121530 6.633180 4.696207 7.396982 5.650718 4.995995 3.781754 3.691948 6.624140 6.355064 5.214636 6.464028 7.123648 7.164874 2.564965 3.794925 3.005687 0.000000 6.082887 5.003648 2.189943 4.183548 2.681137 4.656121 3.510995 5.482245 6.395750 2.810128 1.106501 5.875276 4.056100 6.245564 5.436390 7.747293 6.271068 8.589221 4.804173 4.525680 2.536243 2.793439 6.079353 6.281486 4.815322 6.499144 7.182399 6.818450 3.230703 3.805783 2.565477 1.781854 0.000000 5.186303 4.423803 2.209432 4.158551 2.817329 3.816351 2.781356 4.604503 5.935195 3.505229 1.105434 4.808651 3.163724 5.072366 4.343621 6.497528 5.197039 7.553260 4.863814 4.767609 3.297667 2.472669 5.397001 5.180481 3.808627 6.212261 6.496524 6.512695 3.790545 4.385329 3.788646 1.787721 1.791170 0.000000 5.821607 2.712718 4.786096 4.206500 4.936438 2.171799 3.444414 3.090220 2.701939 5.590863 5.862233 1.096596 3.869383 2.150105 3.414073 2.692567 4.693828 3.570214 4.863891 4.525008 5.998839 5.024965 3.918956 2.532106 3.748342 3.043382 2.140680 3.705881 5.855374 5.290069 6.592988 6.255102 6.775817 5.705098 0.000000 2.490924 4.791884 2.749541 4.960734 4.232220 3.442625 2.183861 5.598414 5.860232 3.154408 2.722461 3.867677 1.095818 3.428503 2.140923 4.739494 2.626365 5.360631 6.021717 5.062614 4.902012 4.531780 6.602352 5.857048 5.302237 5.694476 6.258257 6.773783 2.600876 3.809359 3.984100 2.153252 3.729403 3.046429 4.964169 0.000000 4.051115 5.881367 6.469350 7.148368 7.291511 4.606028 4.953790 6.146018 6.207187 7.197456 6.950760 3.360188 4.208534 2.183239 2.842618 1.106413 2.850564 2.183362 8.019012 7.412946 8.347164 7.281237 7.154194 5.496595 6.317508 6.260007 5.707541 7.268504 6.918752 7.239867 8.261518 6.816031 8.051725 6.674857 3.602916 4.911819 0.000000 5.361310 4.965759 6.389328 6.405882 6.890981 4.028264 4.863517 5.167718 4.970109 7.147943 7.176725 2.613046 4.599946 2.152262 3.464770 1.106193 4.097957 2.176289 7.140306 6.677764 7.976224 6.900945 6.043681 4.390050 5.603260 5.122273 4.268525 5.965725 7.101070 6.977206 8.221210 7.286536 8.222884 6.918983 2.322625 5.550198 1.768991 0.000000 2.057726 6.474593 6.019605 7.394753 7.216366 4.964190 4.694313 7.036551 7.023231 6.478439 6.252507 4.143540 3.474093 2.745608 2.214430 2.642537 1.116115 2.985046 8.415194 7.512573 8.139910 7.349705 8.116930 6.679550 7.029347 6.858723 6.830383 8.121690 5.902448 6.703620 7.483732 5.790869 7.336435 6.170318 4.839233 3.731796 2.174247 3.694690 0.000000 5.298381 5.450349 6.538208 6.613365 7.246443 4.479501 5.112801 6.283341 5.070047 6.736516 7.571188 3.331999 4.757401 2.818414 3.720987 2.202330 4.188400 1.104834 7.461489 6.456165 8.198303 7.633016 7.090100 5.816870 6.874837 4.667903 4.595159 6.088929 6.513571 6.323685 7.832886 7.522022 8.567552 7.683304 3.284780 5.584507 3.105893 2.538982 3.864894 0.000000 5.454064 6.796467 7.773904 8.066739 8.560193 5.715466 6.266843 7.368074 6.559405 8.124062 8.585965 4.399608 5.654066 3.518599 4.345267 2.202370 4.337457 1.105275 8.913642 8.044082 9.567452 8.795550 8.230503 6.721019 7.849964 6.317577 5.942978 7.581586 7.802137 7.860773 9.229636 8.437677 9.649259 8.546224 4.313651 6.385011 2.516828 2.508567 3.580592 1.790501 0.000000 3.960929 6.311748 6.626852 7.349252 7.641936 5.019503 5.209596 7.128311 6.302379 6.795417 7.367190 3.959705 4.386797 2.852760 3.154943 2.210133 2.975022 1.105105 8.321928 7.225936 8.572445 7.993902 8.076692 6.710679 7.486984 5.905819 5.971427 7.385397 6.317223 6.618537 7.881697 7.074018 8.413407 7.476064 4.302594 4.954136 2.557554 3.106249 2.443627 1.783015 1.788940 0.000000 C17H24O 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 0 220.1812999999999 AuxInfo=1/0/N:18,8,9,10,11,16,4,5,12,13,17,14,15,6,7,2,3,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:42O1CCCCC3C3CCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s16;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5571179 0.3313227 0.2346141 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= 12246 NPrTT= 61176 LenC2= 11335 LenP2D= 36826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.09D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -736.017729560173 -736.080768734127 -0.063039173954 -736.301173343381 -0.220404609254 -733.516037783781 2.785135559599 -736.072381643107 -2.556343859326 -736.411688152163 -0.339306509056 -736.430037158588 -0.018349006425 -736.434154434113 -0.004117275525 -736.434572548909 -0.000418114796 -736.434578350762 -0.000005801853 -736.434581807854 -0.000003457091 -736.434374519339 0.000207288515 -736.434375044945 -0.000000525606 -736.434374848009 0.000000196937 -736.434375222294 -0.000000374285 -736.434375238427 -0.000000016133 -736.434375239537 -0.000000001110 -736.434375239732 -0.000000000195 -736.434375239708 0.000000000024 -736.434375240 19 7.324680274900e+02 -4.434515576692e+03 1.603408141733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957213. IVT= 178162 IEndB= 178162 NGot= 4160749568 MDV= 3819796736 LenX= 3819796736 LenY= 3819744311 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791206. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 4.02D+02 1.25D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.46D+02 1.89D+00. 126 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 3.16D-01 3.09D-02. 126 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 7.61D-05 4.97D-04. 58 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.10D-08 7.70D-06. 4 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 7.58D-13 5.63D-08. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 6.82D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 568 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.243 -7.297 205.470 2.434 1.629 128.340 395.901 -40.442 400.703 9.534 9.413 211.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2754.400S 2017-05-12T10:49:52.000+02:00 -18.75156 -9.97468 -9.92338 -9.92311 -9.92047 -9.91878 -9.91365 -9.91220 -9.90784 -9.90368 -9.90342 -9.89313 -9.89198 -9.89166 -9.88852 -9.88831 -9.88306 -9.88185 -0.94004 -0.79806 -0.76035 -0.73734 -0.70970 -0.68203 -0.65789 -0.64944 -0.62132 -0.61521 -0.59116 -0.57577 -0.56898 -0.53449 -0.51757 -0.50539 -0.46387 -0.44360 -0.43309 -0.41946 -0.40788 -0.39847 -0.39161 -0.38417 -0.38209 -0.37628 -0.37340 -0.36485 -0.35876 -0.34969 -0.34749 -0.34517 -0.34000 -0.33609 -0.33320 -0.32579 -0.31658 -0.30994 -0.30972 -0.30598 -0.29687 -0.29369 -0.28634 -0.27694 -0.26368 -0.26208 -0.22270 -0.21552 -0.19632 -0.09400 -0.03904 -0.00268 0.06989 0.07580 0.08334 0.09340 0.09842 0.10332 0.10744 0.11018 0.11434 0.11790 0.12506 0.12531 0.12927 0.13744 0.14256 0.14511 0.14764 0.15379 0.15705 0.16096 0.16610 0.16976 0.17398 0.18039 0.18053 0.18380 0.19275 0.19412 0.19990 0.20033 0.20498 0.21046 0.22048 0.22171 0.23111 0.23483 0.24504 0.25743 0.25933 0.26151 0.26463 0.26977 0.27388 0.27939 0.28460 0.29412 0.31010 0.31400 0.32410 0.33014 0.33505 0.33908 0.34133 0.34414 0.35800 0.36845 0.37139 0.37480 0.38312 0.39234 0.39796 0.40505 0.41039 0.41120 0.42040 0.42258 0.43098 0.43756 0.45204 0.45746 0.46376 0.47166 0.47847 0.49310 0.50223 0.50706 0.51505 0.53738 0.54972 0.56321 0.57103 0.58474 0.58781 0.60500 0.62636 0.64335 0.65551 0.66804 0.67741 0.69732 0.72819 0.74229 0.74549 0.76214 0.78727 0.82636 0.84673 0.86254 0.88314 0.90411 0.92322 0.93559 0.94988 0.95801 0.96711 0.97965 1.00058 1.02296 1.02448 1.04273 1.07298 1.08265 1.08565 1.09132 1.09770 1.10527 1.10741 1.11414 1.13081 1.14632 1.14876 1.15566 1.16499 1.17043 1.18771 1.19157 1.20937 1.22768 1.24782 1.26929 1.28346 1.30164 1.31474 1.33895 1.36596 1.42466 1.44522 1.47268 1.48871 1.70830 22.33873 22.52282 22.55256 22.57970 22.59588 22.62027 22.62821 22.63222 22.64946 22.65145 22.66860 22.68828 22.71925 22.73552 22.75734 22.77561 22.83052 41.54852 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 O 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 H -0.217562 0.171654 0.179070 -0.491702 -0.492800 0.332034 0.349859 -0.743301 -0.740296 -0.745770 -0.739847 -0.634583 -0.585310 0.411348 0.192549 -0.574305 -0.251856 -0.673724 0.203019 0.210264 0.203905 0.209112 0.215871 0.223784 0.228772 0.224380 0.210037 0.216721 0.230541 0.223235 0.214640 0.220498 0.212907 0.221435 0.233610 0.271087 0.212628 0.220895 0.177484 0.225608 0.220586 0.223519 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 O C C C C C C C C C C C C C C C C C -0.217562 0.171654 0.179070 -0.078419 -0.079783 0.332034 0.349859 -0.074873 -0.089157 -0.077354 -0.085007 -0.400973 -0.314223 0.411348 0.192549 -0.140781 -0.074372 -0.004011 0.00000 9.63680918e-01 -1.49446040e+00 6.23661402e-03 2.32242621e+02 -7.29744018e+00 2.05470019e+02 2.43405470e+00 1.62911337e+00 1.28339732e+02 -17.8796 -9.5161 -0.0006 0.0000 0.0005 10.4207 37.4108 45.8729 68.0880 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8119 45.3954 68.0812 86.2212 138.5049 145.3233 151.8189 194.7767 203.9236 210.1069 214.4622 234.4020 236.9193 247.9320 258.0706 268.5015 280.7881 302.0391 312.9246 340.2560 360.0378 366.9648 382.2031 439.9351 456.3165 464.9410 482.4386 504.5964 538.9615 575.6385 580.7101 632.8859 682.3596 688.0468 767.5474 776.3016 790.6562 794.0194 844.3907 886.3779 912.7814 926.6085 929.3599 933.0705 937.8279 945.2518 962.1940 968.3628 988.4398 1002.7220 1012.4917 1021.8426 1057.1411 1059.4845 1063.0767 1083.7961 1112.4048 1144.2917 1181.9066 1184.5870 1201.2298 1216.2119 1228.8807 1238.6470 1242.2169 1260.2346 1278.1738 1301.3862 1313.0650 1344.3480 1344.8905 1361.7182 1374.3743 1375.9041 1385.1581 1391.3575 1394.2912 1398.7137 1401.3866 1453.8878 1460.1879 1463.7332 1465.8094 1471.9994 1472.5986 1475.9605 1477.4809 1480.1904 1482.2685 1486.6839 1490.9180 1492.7109 1495.8030 1546.6446 1584.4013 1623.8605 2904.7201 2971.8419 2972.7421 2973.8920 2975.1361 2977.3631 2980.8910 2982.0422 2990.7158 3025.3476 3035.4305 3037.4907 3065.8252 3066.3146 3070.8436 3071.7012 3076.3433 3077.5837 3079.7801 3081.1578 3082.6544 3083.9255 3121.6416 3137.8321 3.8506 2.9010 2.7422 3.7608 3.4160 3.7613 3.1791 1.4404 1.1448 1.7058 1.2635 2.1454 1.7452 1.2888 1.1671 2.6597 2.7598 2.4386 2.5427 2.4219 2.4944 2.6238 2.5971 3.0705 2.8517 3.3644 3.2362 2.8094 3.6086 3.3473 3.3748 3.4325 6.0221 5.1223 2.3839 3.1767 1.2145 3.5262 2.1984 2.0261 1.5201 1.5106 1.5605 1.6723 1.4717 2.4451 1.9093 1.5164 1.8128 1.2711 2.7470 1.4594 1.6071 1.8330 1.8603 1.6525 1.8848 3.1562 3.2558 1.5964 2.5948 3.1652 2.5682 2.1902 1.2918 1.9625 1.2788 1.9080 1.8108 1.4705 1.4556 3.5635 1.1864 1.1963 1.9223 1.3502 1.2684 1.4564 1.6984 1.0660 1.0588 1.0510 1.0796 1.1392 1.0566 1.1572 1.1657 1.0659 1.0570 1.0888 1.0930 1.5121 1.1530 8.7231 6.1824 6.7250 1.0840 1.0367 1.0388 1.0482 1.0402 1.0422 1.0355 1.0556 1.0603 1.0993 1.1025 1.1010 1.0995 1.0996 1.0989 1.0985 1.0999 1.1000 1.1001 1.0992 1.0991 1.1010 1.0892 1.0895 0.0031 0.0035 0.0075 0.0165 0.0386 0.0468 0.0432 0.0322 0.0280 0.0444 0.0342 0.0695 0.0577 0.0467 0.0458 0.1130 0.1282 0.1311 0.1467 0.1652 0.1905 0.2082 0.2235 0.3501 0.3498 0.4285 0.4438 0.4214 0.6176 0.6535 0.6705 0.8101 1.6520 1.4287 0.8275 1.1279 0.4473 1.3098 0.9235 0.9379 0.7462 0.7642 0.7941 0.8578 0.7626 1.2872 1.0415 0.8378 1.0435 0.7530 1.6591 0.8978 1.0582 1.2123 1.2387 1.1436 1.3742 2.4350 2.6796 1.3199 2.2060 2.7584 2.2850 1.9799 1.1744 1.8363 1.2309 1.9039 1.8395 1.5658 1.5512 3.8931 1.3203 1.3344 2.1731 1.5400 1.4528 1.6787 1.9652 1.3276 1.3300 1.3267 1.3667 1.4543 1.3499 1.4852 1.4992 1.3759 1.3682 1.4179 1.4315 1.9851 1.5199 12.2942 9.1440 10.4481 5.3888 5.3943 5.4089 5.4621 5.4245 5.4436 5.4210 5.5306 5.5879 5.9283 5.9853 5.9852 6.0891 6.0916 6.1057 6.1069 6.1329 6.1382 6.1478 6.1482 6.1537 6.1692 6.2535 6.3204 1.0548 0.2220 1.3311 0.4401 1.2301 4.1049 4.1129 1.0857 0.4346 0.5442 0.1826 0.9520 1.8355 0.5222 0.3604 0.0578 0.2099 0.5663 0.5486 0.7013 0.6208 0.7092 0.0769 4.2743 2.5449 2.2569 3.5425 1.0526 4.6817 11.5328 0.3569 3.8435 2.6072 1.6503 3.1167 0.2172 3.4407 13.9183 1.2595 1.9151 10.8515 0.7942 0.0906 3.4035 6.5800 6.0271 2.5303 0.9784 7.9455 1.2340 21.8443 3.3401 12.4726 8.9257 12.7482 3.3616 17.3400 19.5925 1.0620 21.0944 3.5720 18.8427 16.3009 48.8582 0.1213 3.0653 2.8460 5.0126 3.7235 9.8946 0.3178 9.0160 2.1754 36.2441 18.5758 5.6980 16.1390 20.2754 24.8350 0.0862 1.0028 0.4557 0.7367 13.6253 6.8134 9.4738 6.0228 3.0132 28.3702 1.8787 16.5177 40.5038 25.4330 13.6169 303.9310 14.7946 129.3081 12.6215 16.8945 33.7133 3.2028 81.2344 43.7007 46.6273 33.0546 38.3723 46.2019 8.1208 3.7760 7.8087 27.5475 128.3657 13.5817 30.2083 44.2175 56.1894 28.3731 35.1073 25.1531 2.6177 8 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 1 0.00 0.01 0.24 -0.01 -0.01 0.04 0.01 0.00 -0.06 -0.04 0.00 0.10 0.02 -0.03 0.05 0.00 0.00 -0.02 0.01 0.00 -0.01 0.06 -0.02 0.06 -0.07 0.00 0.04 -0.01 0.15 -0.11 0.02 -0.09 -0.19 -0.01 0.01 -0.06 0.01 0.01 0.03 0.00 0.02 -0.05 0.00 0.02 0.03 0.00 0.03 -0.11 0.00 0.02 0.13 0.02 -0.11 -0.12 -0.03 -0.02 0.20 -0.13 0.04 0.09 0.01 -0.03 0.08 0.09 -0.08 0.06 0.06 -0.02 0.11 0.08 -0.03 0.02 0.10 -0.03 0.06 -0.12 0.01 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