Gaussian 09 GINC-KIMIK2076 CBGUSER 000203156 EM64L-G09RevD.01 6-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 296.1928999999998 0 1 AuxInfo=1/0/N:22,11,12,15,8,9,13,19,21,16,18,7,14,17,20,10,23,6,5,3,2,4,1/E:(2,3)(5,6)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:49OO1OO1NNCCCC3CCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s2s6s7;s8;s9;;s6;s13;s1s13;;s14;s14;s3s17s18;s17s19;s15;s1s4s17;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s6;s16;s16;s18;s19;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26484.inp" -scrdir="/scratch/" chk=000203156.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 000203156 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 21 22 22 22 16 23 10 20 49 23 7 8 9 10 14 40 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 15 16 36 37 18 19 22 38 39 41 42 20 21 23 20 43 21 44 45 46 47 48 1.4582 1.3911 1.2142 1.3607 0.993 1.2084 1.4922 1.5021 1.5034 1.4143 1.4181 1.0336 1.5323 1.1157 1.1149 1.5263 1.1122 1.115 1.5283 1.1118 1.1136 1.0965 1.0972 1.0981 1.096 1.0966 1.098 1.5329 1.5261 1.1075 1.1104 1.4089 1.4124 1.5268 1.1085 1.1078 1.1044 1.1042 1.4129 1.4111 1.4674 1.4028 1.0831 1.3862 1.0958 1.0975 1.0966 1.0957 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 16 20 7 7 8 10 10 14 5 5 5 10 10 24 5 5 5 11 11 26 5 5 5 12 12 28 2 2 6 8 8 8 30 30 31 9 9 9 33 33 34 15 15 15 16 16 36 6 6 18 13 13 13 22 22 38 1 1 1 13 13 41 20 20 21 14 14 20 14 14 21 3 3 17 17 17 19 15 15 15 46 46 47 1 1 4 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 49 8 9 9 14 40 40 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 7 7 30 31 32 31 32 32 33 34 35 34 35 35 16 36 37 36 37 37 18 19 19 22 38 39 38 39 39 13 41 42 41 42 42 21 23 23 20 43 43 21 44 44 17 18 18 19 45 45 46 47 48 47 48 48 4 17 17 117.5367 112.6932 111.7901 110.9598 111.4565 126.5355 116.5077 116.6744 110.6843 113.8238 111.5555 107.5461 107.2293 105.64 111.2269 112.4579 107.0998 110.0184 109.1565 106.69 109.8729 112.6386 108.3989 110.1615 109.0053 106.642 123.0986 121.2098 115.6273 110.7785 112.6023 111.6332 107.0745 107.2904 107.1831 110.8663 112.1725 111.3121 107.6093 107.7177 106.9398 111.185 110.5614 110.3177 109.7437 109.3684 105.5056 117.1189 122.565 120.3115 111.5019 109.8155 110.0265 109.6072 109.6749 106.0678 109.1174 109.0591 101.1969 112.6166 113.3719 110.7995 117.4359 121.4856 121.0777 118.5028 121.2668 120.2303 119.804 120.0266 120.1692 116.6066 121.1374 122.2549 121.6896 118.3566 119.9538 111.5236 111.2062 111.6562 107.4158 107.3097 107.502 120.4094 109.2247 130.3659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 16 16 49 49 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 40 40 10 10 40 40 5 5 24 24 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 16 16 16 36 36 36 37 37 37 15 15 15 36 36 36 37 37 37 6 6 19 19 6 6 18 18 13 13 13 38 38 38 39 39 39 21 21 23 23 20 20 23 23 20 20 21 21 14 14 43 43 14 14 44 44 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 23 23 20 20 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 13 41 42 4 17 17 18 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 2 7 2 7 18 19 18 19 2 6 2 6 2 6 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 22 38 39 22 38 39 22 38 39 1 41 42 1 41 42 1 41 42 20 43 20 43 21 44 21 44 46 47 48 46 47 48 46 47 48 3 18 3 18 19 45 19 45 1 4 1 4 3 17 3 17 17 45 17 45 -81.6469 41.7452 158.577 -1.6811 178.3457 179.7293 -0.6402 92.1957 -29.0675 -148.4928 -142.7052 96.0316 -23.3937 -64.4371 59.4754 176.3664 170.7394 -65.348 51.543 161.1407 -75.6408 42.1174 -73.5727 49.6458 167.404 0.2929 177.4028 173.9526 -8.9375 176.526 -4.254 2.8756 -177.9044 -147.9359 34.895 -23.032 159.7988 90.1768 -86.9924 -169.8153 70.3084 -50.3128 64.8977 -54.9786 -175.5997 -51.8551 -171.7314 67.6475 -170.9676 68.7037 -51.0795 64.3712 -55.9575 -175.7407 -52.3172 -172.6458 67.571 -179.6332 -57.9432 58.4459 58.2038 179.8938 -63.7171 -58.1142 63.5757 179.9648 -170.0052 68.7432 -58.0625 -47.3693 -168.6209 64.5734 67.9232 -53.3284 179.866 179.1426 -0.7744 -0.0959 179.987 -179.1406 1.0135 0.0552 -179.7907 59.9242 179.8005 -60.1239 -61.8864 57.9899 178.0655 -177.9519 -58.0756 62.0 179.1896 -0.4364 -1.1358 179.2381 0.3904 -179.6807 -179.2855 0.6433 169.5596 -10.4101 -10.7777 169.2526 -179.3142 0.2952 0.6038 -179.7868 -0.2091 179.8632 179.6366 -0.2912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 294 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 49 49 49 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= 91512 LenC2= 13677 LenP2D= 41660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.62D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 230 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00002531 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.81128 2.67709 2.39211 2.64049 1.87411 2.36945 2.80852 2.82290 2.82638 2.61898 2.66538 1.97219 2.92679 2.09039 2.09673 2.91011 2.10982 2.08679 2.91015 2.10925 2.09023 2.08833 2.08760 2.08690 2.08821 2.08667 2.08775 2.92365 2.90192 2.09287 2.09030 2.67891 2.68947 2.91826 2.09523 2.09637 2.08859 2.08547 2.70130 2.68962 2.80789 2.67012 2.07681 2.65032 2.06132 2.06453 2.08956 2.08856 2.09016 2.02280 1.92447 1.98001 1.95664 1.98360 2.26129 1.91081 2.11096 1.97129 1.93283 1.96359 1.86316 1.86965 1.85659 1.96909 1.93364 1.88047 1.91623 1.90019 1.86038 1.97946 1.93400 1.87030 1.91848 1.89516 1.86166 2.21757 2.12037 1.94493 1.92305 1.95435 1.93170 1.87861 1.89087 1.88316 1.91935 1.96054 1.93102 1.87494 1.88763 1.88801 1.94802 1.91547 1.91413 1.90706 1.90275 1.87489 2.05344 2.14591 2.08383 1.96176 1.90866 1.91152 1.90983 1.91085 1.85834 1.94249 1.89992 1.81409 1.93349 1.94692 1.92321 2.04622 2.13551 2.10145 2.11231 2.08621 2.08466 2.07467 2.08617 2.12234 2.08145 2.10049 2.10125 2.14809 2.04761 2.08749 1.93533 1.94489 1.93709 1.88250 1.87889 1.88255 2.12528 1.92903 2.22888 -1.49619 0.63974 2.68919 -0.02086 3.12185 -3.13932 0.00187 2.25095 0.16230 -1.91283 -1.75628 2.43825 0.36312 -1.22550 0.93089 2.95970 2.79528 -1.33151 0.69730 2.73976 -1.37608 0.64859 -1.26932 0.89803 2.92270 0.01603 -3.09844 3.14082 0.02634 3.12620 -0.01331 0.00309 -3.13643 3.01012 -0.15685 -1.14475 1.97147 0.83844 -2.32853 3.13486 1.04459 -1.05735 0.96886 -1.12141 3.05984 -1.06171 3.13121 1.02927 -3.10380 1.09221 -1.01965 1.00363 -1.08355 3.08777 -1.02686 -3.11403 1.05729 3.13788 -1.02051 1.00979 1.02102 -3.13737 -1.10708 -1.03477 1.09003 3.12032 -3.07600 1.09075 -1.05857 -0.95426 -3.07069 1.06317 1.09003 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2.21757 2.12037 1.94492 1.92305 1.95435 1.93170 1.87861 1.89087 1.88316 1.91935 1.96054 1.93102 1.87494 1.88763 1.88801 1.94802 1.91547 1.91413 1.90706 1.90276 1.87489 2.05344 2.14591 2.08383 1.96176 1.90866 1.91152 1.90983 1.91085 1.85834 1.94249 1.89992 1.81409 1.93349 1.94692 1.92321 2.04622 2.13551 2.10145 2.11231 2.08621 2.08466 2.07467 2.08617 2.12234 2.08145 2.10049 2.10125 2.14809 2.04761 2.08749 1.93533 1.94489 1.93709 1.88250 1.87889 1.88255 2.12528 1.92903 2.22888 -1.49618 0.63975 2.68920 -0.02086 3.12185 -3.13932 0.00187 2.25099 0.16235 -1.91279 -1.75624 2.43829 0.36316 -1.22551 0.93088 2.95969 2.79528 -1.33151 0.69730 2.73975 -1.37609 0.64857 -1.26933 0.89802 2.92268 0.01604 -3.09843 3.14082 0.02635 3.12620 -0.01331 0.00308 -3.13643 3.01009 -0.15689 -1.14478 1.97143 0.83841 -2.32857 3.13486 1.04460 -1.05734 0.96886 -1.12140 3.05984 -1.06170 3.13122 1.02929 -3.10382 1.09220 -1.01967 1.00361 -1.08356 3.08776 -1.02687 -3.11404 1.05728 3.13788 -1.02050 1.00979 1.02102 -3.13737 -1.10708 -1.03477 1.09003 3.12032 -3.07599 1.09076 -1.05856 -0.95425 -3.07068 1.06318 1.09004 -1.02639 3.10747 -3.13606 0.00212 0.00352 -3.14148 3.13557 -0.00299 -0.00391 3.14071 1.04238 3.13960 -1.04512 -1.08175 1.01547 3.11394 -3.11233 -1.01511 1.08336 3.14111 -0.00008 -0.00249 3.13950 -0.00040 -3.13961 -3.14003 0.00395 3.13813 -0.00227 -0.00553 3.13726 3.14049 -0.00151 0.00231 -3.13969 0.00241 3.14157 3.14091 -0.00312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002074 0.000273 0.000116 0.000025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.192321e-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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 21 22 22 22 16 23 10 20 49 23 7 8 9 10 14 40 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 15 16 36 37 18 19 22 38 39 41 42 20 21 23 20 43 21 44 45 46 47 48 1.4877 1.4167 1.2659 1.3973 0.9917 1.2539 1.4862 1.4938 1.4957 1.3859 1.4105 1.0436 1.5488 1.1062 1.1095 1.54 1.1165 1.1043 1.54 1.1162 1.1061 1.1051 1.1047 1.1043 1.105 1.1042 1.1048 1.5471 1.5356 1.1075 1.1061 1.4176 1.4232 1.5443 1.1087 1.1094 1.1052 1.1036 1.4295 1.4233 1.4859 1.413 1.099 1.4025 1.0908 1.0925 1.1057 1.1052 1.1061 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0021|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 16 20 7 7 8 10 10 14 5 5 5 10 10 24 5 5 5 11 11 26 5 5 5 12 12 28 2 2 6 8 8 8 30 30 31 9 9 9 33 33 34 15 15 15 16 16 36 6 6 18 13 13 13 22 22 38 1 1 1 13 13 41 20 20 21 14 14 20 14 14 21 3 3 17 17 17 19 15 15 15 46 46 47 1 1 4 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 49 8 9 9 14 40 40 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 7 7 30 31 32 31 32 32 33 34 35 34 35 35 16 36 37 36 37 37 18 19 19 22 38 39 38 39 39 13 41 42 41 42 42 21 23 23 20 43 43 21 44 44 17 18 18 19 45 45 46 47 48 47 48 48 4 17 17 115.898 110.2643 113.446 112.1075 113.6519 129.5626 109.4814 120.9492 112.9463 110.7431 112.5054 106.7512 107.1231 106.3748 112.8208 110.7894 107.7428 109.7919 108.8727 106.5918 113.4147 110.8101 107.1601 109.9208 108.5848 106.6651 127.0575 121.4881 111.436 110.1827 111.976 110.6784 107.6362 108.3387 107.8972 109.9705 112.3305 110.6395 107.4263 108.1531 108.175 111.6136 109.7484 109.6717 109.2665 109.0198 107.4232 117.6537 122.9516 119.3946 112.4004 109.3584 109.5218 109.4254 109.4835 106.4753 111.2964 108.8574 103.9396 110.7805 111.5502 110.1917 117.2398 122.3558 120.4043 121.0265 119.5308 119.4425 118.8698 119.5288 121.6012 119.258 120.3493 120.3927 123.0763 117.3194 119.6042 110.8865 111.434 110.9874 107.8591 107.6525 107.8619 121.7694 110.5252 127.7054 -DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0005|-DE/DX = -0.0007|-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 = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 23 23 23 16 16 49 49 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 40 40 10 10 40 40 5 5 24 24 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 16 16 16 36 36 36 37 37 37 15 15 15 36 36 36 37 37 37 6 6 19 19 6 6 18 18 13 13 13 38 38 38 39 39 39 21 21 23 23 20 20 23 23 20 20 21 21 14 14 43 43 14 14 44 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 16 16 16 23 23 20 20 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 13 41 42 4 17 17 18 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 2 7 2 7 18 19 18 19 2 6 2 6 2 6 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 22 38 39 22 38 39 22 38 39 1 41 42 1 41 42 1 41 42 20 43 20 43 21 44 21 44 46 47 48 46 47 48 46 47 48 3 18 3 18 19 45 19 45 1 4 1 4 3 17 3 17 17 45 17 -85.7251 36.6546 154.0792 -1.195 178.8687 -179.8696 0.1073 128.9702 9.2992 -109.5973 -100.6273 139.7017 20.8052 -70.2161 53.3362 169.5785 160.1577 -76.2899 39.9523 156.9766 -78.8435 37.1613 -72.7265 51.4535 167.4582 0.9185 -177.5278 179.9555 1.5092 179.1181 -0.7626 0.1768 -179.704 172.4671 -8.9868 -65.5891 112.9569 48.0389 -133.415 179.614 59.8507 -60.5816 55.5113 -64.252 175.3157 -60.8313 179.4054 58.9731 -177.8348 62.579 -58.4219 57.5035 -62.0828 176.9164 -58.8345 -178.4208 60.5784 179.7874 -58.4707 57.8565 58.4999 -179.7583 -63.4311 -59.288 62.4539 178.781 -176.2419 62.4953 -60.6517 -54.6749 -175.9378 60.9153 62.4544 -58.8084 178.0446 -179.6833 0.1212 0.2018 -179.9937 179.6551 -0.1714 -0.2237 179.9498 59.7242 179.8858 -59.8807 -61.9796 58.182 178.4155 -178.3231 -58.1615 62.072 179.972 -0.0048 -0.1429 179.8803 -0.0227 -179.8864 -179.9102 0.2261 179.8006 -0.1309 -0.3178 179.7506 179.9371 -0.0863 0.1325 -179.891 0.1379 179.9987 179.9607 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:22,11,12,15,8,9,13,19,21,16,18,7,14,17,20,10,23,6,5,3,2,4,1/E:(2,3)(5,6)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:49OO1OO1NNCCCC3CCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s2s6s7;s8;s9;;s6;s13;s1s13;;s14;s14;s3s17s18;s17s19;s15;s1s4s17;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s6;s16;s16;s18;s19;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.751281 0.000000 4.142535 6.577485 0.000000 2.257699 7.660758 2.701765 0.000000 9.074765 3.565520 7.142747 9.173657 0.000000 6.321074 2.313033 4.818607 6.554491 2.790983 0.000000 8.570952 2.398055 7.283282 9.019961 1.492175 2.494598 0.000000 9.656360 4.129066 7.818717 9.742328 1.502132 3.708206 2.479329 0.000000 10.230915 4.800589 7.996966 10.216607 1.503425 3.934673 2.468166 2.483721 0.000000 7.068162 1.214223 6.147609 7.636436 2.487964 1.414298 1.532348 3.296555 3.720168 0.000000 8.721294 3.691691 7.233960 8.880382 2.499263 3.465136 3.007976 1.526329 3.833575 3.126853 0.000000 10.669662 5.945466 7.899326 10.329990 2.481544 4.604340 3.786120 3.082383 1.528288 4.779991 4.354841 0.000000 2.431592 8.683328 5.705831 3.187462 11.000731 8.358978 10.584004 11.361677 12.251298 9.070716 10.232248 12.608014 0.000000 4.932928 2.924124 3.673538 5.162429 4.169657 1.418061 3.858237 4.938542 5.304637 2.529633 4.392354 5.818055 6.981361 0.000000 3.789591 10.120381 7.077295 4.437126 12.525868 9.877005 12.079646 12.874807 13.778046 10.559167 11.720408 14.138037 1.532912 8.499354 0.000000 1.458158 8.159412 5.144034 2.688833 10.524155 7.775673 10.024638 11.075574 11.680478 8.517200 10.094253 12.086015 1.526060 6.381877 2.523776 0.000000 2.330821 5.240429 2.360030 2.431165 6.962527 4.246821 6.660472 7.595517 8.069841 5.238517 6.788300 8.397227 4.359533 2.829553 5.853265 3.696959 0.000000 4.787977 4.311739 2.406971 4.404710 4.850491 2.411934 4.882190 5.614113 5.815268 3.759242 5.124439 5.985801 6.751143 1.408921 8.259842 6.152941 2.465721 0.000000 4.048799 2.817424 4.151104 4.858132 5.164314 2.482320 4.536598 5.812825 6.387144 3.021975 5.062948 7.072619 6.097926 1.412405 7.579847 5.495708 2.442857 2.447166 0.000000 3.658343 5.268572 1.360690 3.007555 6.233357 3.694436 6.188912 6.924109 7.217646 4.940066 6.279775 7.349441 5.537142 2.416481 7.014280 4.925769 1.412883 1.402838 2.791232 0.000000 2.666446 4.147520 3.638306 3.655935 6.467933 3.735787 5.914616 7.074402 7.669680 4.405911 6.222390 8.237689 4.755028 2.421281 6.233198 4.114371 1.411050 2.812498 1.386176 2.413394 0.000000 4.955115 10.853873 7.911182 5.384422 13.180651 10.653075 12.807286 13.370514 14.494092 11.304207 12.114026 14.810140 2.529159 9.313541 1.526801 3.882795 6.784583 9.077806 8.421857 7.875888 7.141224 0.000000 1.391087 6.599934 2.789017 1.208426 8.419735 5.714151 8.120974 9.011920 9.519333 6.682270 8.136375 9.789820 3.138378 4.296926 4.563437 2.436576 1.467415 3.809886 3.785006 2.513013 2.506403 5.580162 0.000000 9.143932 2.533024 8.189890 9.762009 2.194626 3.384732 1.115725 2.598238 3.076933 2.150298 3.045246 4.468280 11.067782 4.650825 12.537734 10.578787 7.371672 5.785966 5.103731 7.036613 6.485197 13.205500 8.808611 0.000000 8.878688 2.903121 7.592775 9.363601 2.166114 2.956283 1.114907 3.396400 2.515081 2.145499 4.103504 3.921908 11.025654 4.263998 12.505280 10.327336 7.009943 5.237032 4.930919 6.528582 6.279845 13.336971 8.457251 1.777235 0.000000 10.468445 4.476987 8.861630 10.701664 2.184023 4.533379 2.772108 1.112247 2.819563 3.827819 2.174641 3.627106 12.169820 5.804068 13.667819 11.889135 8.492677 6.604807 6.545136 7.909989 7.850401 14.148511 9.914890 2.462872 3.589664 0.000000 10.224637 5.140969 7.993269 10.080716 2.117657 4.355136 3.418407 1.114965 2.627314 4.217825 2.165576 2.640577 11.872097 5.517102 13.389482 11.624998 8.074916 5.953929 6.531946 7.255714 7.721296 13.844487 9.459426 3.658326 4.213040 1.786770 0.000000 11.138663 5.282185 9.067698 11.228132 2.187081 4.819305 2.891801 2.702655 1.111845 4.343388 4.180986 2.177887 13.141034 6.224330 14.663605 12.594245 9.029608 6.842490 7.203370 8.243779 8.530691 15.352649 10.489759 3.122360 2.900283 2.584930 2.861895 0.000000 10.046514 4.777575 7.884758 10.089317 2.134779 3.890667 2.565085 3.425720 1.113606 3.718641 4.629331 2.164314 12.190930 5.215336 13.702893 11.491254 7.933864 5.726865 6.270788 7.102848 7.532786 14.522891 9.371702 3.313316 2.138891 3.748849 3.692436 1.784800 0.000000 9.361124 4.637156 7.893548 9.461799 3.447435 4.499543 4.042377 2.172416 4.629797 4.190076 1.096482 4.976329 10.678903 5.304785 12.135482 10.682061 7.496982 5.943724 5.907280 7.010291 6.972038 12.401132 8.772542 3.931760 5.131784 2.550682 2.455661 4.843420 5.532517 0.000000 8.367572 2.935966 7.406120 8.803012 2.870603 3.382239 2.802979 2.195651 4.285424 2.702139 1.097225 5.089243 9.890851 4.246462 11.355029 9.736844 6.607245 5.223917 4.639214 6.311967 5.836166 11.770452 7.948082 2.594429 3.907887 2.515230 3.098557 4.561896 4.927180 1.764275 0.000000 7.907065 3.695372 6.194920 7.898632 2.702375 2.918621 3.289972 2.184335 4.072602 3.031933 1.098103 4.384503 9.405267 3.637582 10.907012 9.269029 5.894833 4.187686 4.428304 5.303060 5.486165 11.316204 7.220968 3.634503 4.327930 3.099382 2.570967 4.666651 4.761485 1.767435 1.766814 0.000000 11.487426 6.818727 8.595793 11.096099 3.436794 5.484929 4.589330 4.093709 2.174875 5.658681 5.427931 1.095991 13.485765 6.680541 15.009948 12.896015 9.214231 6.782595 7.949030 8.123977 9.098071 15.729797 10.588741 5.249821 4.508323 4.491657 3.633354 2.551891 2.458359 6.027538 6.132269 5.479546 0.000000 11.132561 6.368596 8.341549 10.744694 2.829429 5.129156 4.262825 2.859658 2.191625 5.252371 4.112667 1.096616 12.940109 6.315709 14.469559 12.536870 8.856515 6.475284 7.545493 7.814221 8.700368 15.040507 10.233104 4.777158 4.612053 3.345449 2.079341 2.518183 3.094008 4.509700 4.984327 4.235173 1.769451 0.000000 9.908089 5.839458 6.916922 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2.195685 6.943961 2.824837 1.103581 4.413986 6.864143 5.899734 5.745572 4.556471 4.260149 3.294574 10.914644 10.950859 12.794178 12.491417 12.485523 10.876219 12.517806 11.162340 10.909851 12.201403 12.397853 10.768867 2.534346 3.096693 3.153809 2.596674 9.074758 1.811472 0.000000 5.841095 4.931307 2.670796 5.123173 4.171815 2.630321 4.721876 4.918095 4.728957 4.011969 4.727178 4.464825 7.754126 2.180196 9.217180 7.162574 3.458249 1.098998 3.447825 2.175057 3.895167 10.035075 4.726425 5.329710 5.562358 5.980561 5.037255 5.824714 4.744855 5.632240 4.959787 3.855375 5.267613 4.847457 3.502397 7.847582 7.247386 9.326208 9.800512 2.384875 7.230522 7.858627 0.000000 4.722198 2.274733 5.332665 5.875509 5.164032 2.738069 4.331377 6.288336 5.902791 2.786762 6.142783 6.687395 6.857034 2.178450 8.335083 6.162164 3.474003 3.439259 1.090804 3.935383 2.181767 9.239179 4.706218 4.730677 4.753400 6.870488 7.057115 6.744630 5.352216 7.186491 5.575986 5.895432 7.366438 7.422378 6.158290 6.471084 6.929022 8.838025 8.487007 3.776202 6.774048 6.315513 4.345910 0.000000 2.274248 4.788512 4.588198 3.948487 7.276943 4.643866 6.695006 8.350410 7.945795 5.157646 8.021981 8.406444 4.447854 3.425904 5.882776 3.665045 2.155596 3.888578 2.162033 3.416992 1.092502 6.905978 2.694687 7.107780 7.188885 9.084743 8.981269 8.907093 7.390158 9.019184 7.540242 7.512946 9.037117 9.126730 7.638444 4.169760 4.666809 6.366194 6.013174 5.544196 4.352635 3.822081 4.987569 2.513863 0.000000 5.241225 11.454577 7.564850 5.258999 13.207765 10.741694 12.968275 13.840984 14.074330 11.591039 12.969283 14.114660 2.830972 9.418825 2.196595 4.255261 6.845792 8.951034 8.735632 7.714602 7.466584 1.105748 5.617524 13.146243 13.744484 14.737509 14.274146 15.127767 13.801981 13.643641 12.596287 12.147977 14.846774 14.526271 13.146124 3.163669 2.620269 2.543426 3.106468 11.314075 4.470602 4.821446 9.693794 9.335692 7.091646 0.000000 6.000931 12.461403 8.931273 6.389361 14.508608 11.958835 14.169559 15.239657 15.321205 12.725805 14.434821 15.417484 3.533778 10.612321 2.203110 4.747138 7.972574 10.251332 9.773237 8.997362 8.455275 1.105218 6.665107 14.377129 14.866186 16.108103 15.714773 16.368144 14.953233 15.159300 14.010691 13.654071 16.097715 15.908406 14.450900 3.822080 3.823829 2.526949 2.528016 12.611570 4.954836 4.951082 11.070987 10.272962 7.899998 1.787109 0.000000 5.211425 11.115990 8.306935 5.970365 13.311122 10.776681 12.874264 13.998832 14.222160 11.442060 13.140151 14.448726 2.833885 9.493249 2.198113 4.255662 7.080173 9.287894 8.594365 8.161200 7.368937 1.106066 5.969609 12.994132 13.578921 14.810071 14.553423 15.231711 13.878595 13.850266 12.631413 12.429134 15.191537 14.927360 13.541967 2.617858 3.175146 3.106584 2.546887 11.474740 4.822273 4.477310 10.153671 9.003310 6.776106 1.785444 1.787398 0.000000 5.274613 6.908756 0.991735 3.720894 6.409750 4.775007 6.983104 7.042388 6.848384 6.153894 6.700012 6.303478 6.783804 3.884280 8.079136 6.277185 3.269876 2.471660 4.677924 1.973794 4.408995 8.873777 3.891827 7.558220 7.806705 8.137165 7.015569 7.945824 6.830127 7.462883 6.965682 5.692485 6.950543 6.598286 5.237086 7.156692 6.102065 7.973482 8.805384 4.653253 6.069602 7.158387 2.269618 5.749498 5.368347 8.407482 9.829572 9.204491 0.000000 0.5944498 0.0772786 0.0741774 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= 259 260 260 260 260 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 91512 LenC2= 13601 LenP2D= 41423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.88D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 259 260 260 260 260 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1071.87827707801 -1071.85106125128 0.027215826725 -1072.22807131557 -0.377010064287 -1072.20480282535 0.023268490221 -1072.38778390846 -0.182981083105 -1072.42309796144 -0.035314052986 -1072.42522636375 -0.002128402306 -1072.42586541739 -0.000639053640 -1072.42591474309 -0.000049325700 -1072.42591702900 -0.000002285909 -1072.42590182359 0.000015205409 -1072.42590799211 -0.000006168519 -1072.42590657129 0.000001420821 -1072.42590836118 -0.000001789895 -1072.42590840432 -0.000000043140 -1072.42590840537 -0.000000001050 -1072.42590840555 -0.000000000178 -1072.42590840556 -0.000000000011 -1072.42590841 18 1.068077160897e+03 -6.272095397836e+03 2.247135914726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36974867e+00 -2.01621022e-01 7.33966516e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010907546 -0.006299008 -0.019428969 0.027069496 0.012841758 -0.068038875 0.007583798 -0.002870155 0.031651772 0.032727241 0.007578798 0.063921249 -0.015227026 -0.012422231 -0.008182335 -0.006831241 0.000286754 -0.000285422 0.000482362 0.002894598 0.004912342 0.004239946 -0.002429439 0.012913840 0.007563175 -0.001096263 0.004383890 -0.015868901 -0.013879548 0.059863582 0.002879950 0.005108266 -0.001381448 -0.003237776 -0.001276268 0.004143644 0.001506821 0.001291869 0.003641624 -0.015793910 -0.002359930 -0.000273136 0.002278004 -0.001416201 0.000076265 -0.001994460 -0.001300539 -0.003956882 -0.003760102 0.000157705 -0.002826255 0.005798820 0.001515452 -0.009682224 -0.007500043 0.000791440 -0.017040483 -0.005001944 0.001378590 -0.004858286 0.010348669 0.001468934 -0.004429755 0.004696566 0.003115242 0.000036136 -0.023181489 -0.005748986 -0.044886028 0.002631063 0.000379533 0.002369203 0.000143775 0.004507534 0.004502628 -0.001884906 -0.002932871 -0.002952561 0.002849783 -0.001358882 -0.005835055 -0.001903588 0.001398184 -0.002257913 0.000295637 0.005110924 0.000376061 -0.003091754 0.005311901 0.000078195 0.000742128 -0.000850867 -0.004716269 0.001695736 -0.001428177 0.003658688 -0.004694462 -0.003798915 0.002398007 -0.003301235 0.003833581 0.001041155 0.004892080 -0.001358669 -0.000144173 0.001039286 -0.002044942 -0.002809687 0.002130068 -0.002401269 -0.001165307 -0.000212738 -0.000214107 0.000606149 -0.000588298 -0.000449171 -0.001000668 -0.003678682 0.001949764 -0.008952461 0.003083596 0.001291078 0.000377508 0.007219890 0.002333403 0.000898951 -0.006183389 -0.001596910 0.007516215 0.000748226 -0.000367979 0.005336617 -0.002024455 -0.000645402 0.003456219 -0.001705739 0.001446192 0.005769539 0.006573051 0.001633527 -0.001220141 -0.003890600 0.002692729 -0.004802892 0.001245116 0.000228973 -0.002802254 0.068038875 0.012133890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.44677724051 -1072.44675153483 0.000025705677 -1072.44689025100 -0.000138716171 -1072.44689443169 -0.000004180682 -1072.44689200332 0.000002428360 -1072.44689469202 -0.000002688695 -1072.44689480028 -0.000000108261 -1072.44689480077 -0.000000000491 -1072.44689480083 -0.000000000054 -1072.44689480083 0.000000000000 -1072.44689480 10 1.067193699708e+03 -6.234855254970e+03 2.228882674437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796991 -18.782272 -18.741787 -18.737884 -14.037863 -14.021973 -10.011233 -10.006755 -9.982330 -9.965208 -9.943827 -9.942687 -9.941811 -9.937367 -9.919291 -9.916760 -9.909262 -9.904341 -9.902388 -9.898140 -9.889198 -9.884450 -9.877021 -0.984319 -0.977496 -0.954007 -0.906360 -0.873836 -0.855167 -0.779151 -0.718985 -0.709833 -0.708313 -0.689109 -0.678542 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0.278789 0.281003 0.281744 0.287497 0.293951 0.296266 0.301800 0.307296 0.312038 0.317992 0.324331 0.326342 0.329822 0.338591 0.343318 0.356105 0.357769 0.358878 0.362298 0.368633 0.376564 0.380575 0.388370 0.390115 0.403702 0.407837 0.413607 0.416958 0.420808 0.425055 0.429497 0.432241 0.436331 0.447904 0.457725 0.464362 0.467641 0.480820 0.488543 0.498622 0.508735 0.512610 0.513654 0.518262 0.551149 0.561061 0.575818 0.615504 0.626742 0.635557 0.648924 0.655150 0.671386 0.684439 0.692051 0.725803 0.737104 0.749799 0.755462 0.758058 0.780703 0.796422 0.802392 0.820419 0.837790 0.847504 0.861825 0.867561 0.876049 0.882156 0.895483 0.910697 0.914204 0.923403 0.939494 0.949153 0.960783 0.962998 0.969459 0.980765 0.991477 0.998032 0.999568 1.022316 1.029800 1.032811 1.041738 1.054666 1.061402 1.069301 1.085152 1.086798 1.090828 1.102428 1.110585 1.121276 1.124507 1.135822 1.144459 1.177393 1.180437 1.202755 1.206560 1.225819 1.242058 1.257419 1.291219 1.329328 1.340317 1.347663 1.382985 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1.437087 1.621536 1.247006 1.427251 1.538046 1.608393 2.299025 2.094227 1.635581 2.493119 1.685811 2.034902 1.866433 1.591340 2.157879 1.484393 2.017770 1.318530 1.524968 1.537405 1.167631 1.487474 1.480079 1.066284 1.222314 1.386230 1.224862 1.317883 1.378956 1.949093 1.173510 1.116183 1.232438 1.459507 1.389658 1.477383 1.131129 1.268215 1.392879 1.177844 1.228269 1.142614 1.358580 1.329452 1.902154 0.945121 1.470610 1.400127 1.501742 1.623166 1.167376 1.359375 2.009159 1.412972 1.452711 1.620691 1.456422 1.447062 1.411485 1.771900 1.393487 1.497652 1.510333 1.489229 1.244465 1.446380 1.274398 1.487728 1.464655 1.841218 1.553449 1.675528 1.602956 1.420085 1.397939 1.547162 1.980612 1.812436 1.678706 1.819423 1.633297 2.204004 1.560228 1.980600 2.191268 2.032108 2.004614 2.138189 2.157743 1.709003 1.682354 1.960847 2.113987 1.845379 1.883589 1.865739 1.823447 1.948208 2.483239 1.954893 2.107188 2.083337 2.354011 2.455650 2.109685 1.909177 1.930541 2.398071 2.887211 1.736929 2.531854 2.768574 2.573803 2.436330 2.073551 2.128642 2.490365 2.505418 2.438810 2.369068 2.622042 2.410764 2.516578 2.618355 2.558253 2.480090 2.628523 2.521850 2.613785 2.725872 2.708430 2.927261 2.887882 2.961175 2.876691 2.754410 2.867527 2.728627 2.779356 2.852886 2.951270 2.896528 2.878665 2.711743 2.950343 2.993792 2.974247 2.852979 2.915020 2.653127 2.604355 2.764056 2.606793 2.748590 2.659798 2.588114 2.633444 2.683150 2.580541 2.667254 2.780674 2.621441 2.844047 2.671521 2.805282 2.742036 2.699354 2.731969 3.086684 2.921599 2.836167 2.829025 2.797811 2.919641 2.783418 2.885112 2.950269 3.451694 3.510298 4.003317 5.066266 5.043072 5.080794 5.260154 57.410431 57.408047 57.401389 57.412266 57.408091 57.410887 57.403607 57.403175 57.404652 57.386162 57.382375 57.384788 57.389816 57.373678 57.393369 57.399208 57.383208 80.073450 80.069944 105.845843 105.847954 105.844647 105.840348 1.067193699708D+03 PT133297.400S Tue Nov 7 06:28:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13239 0.85930 0.94676 0.90635 1.00764 1.25757 1.14968 0.23103 0.47493 0.33393 1.13252 0.85919 0.97328 0.86077 1.28447 1.02839 1.06536 0.41092 0.37497 0.25788 1.13234 0.85936 0.95492 0.89911 1.16201 1.28781 0.99583 0.35976 0.50136 0.23293 1.13253 0.85914 0.97662 0.85650 1.25415 1.02096 1.09946 0.37995 0.37469 0.27252 1.15940 0.83092 0.82424 0.76653 1.12605 0.92139 0.95953 0.37138 0.07776 0.13680 1.15913 0.83107 0.82376 0.75347 0.98051 1.12222 1.02193 0.13309 0.45467 0.17641 1.17430 0.81411 0.72992 0.68260 0.88603 0.96174 0.80356 0.12635 0.25056 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0.34688 0.94425 0.79158 0.78512 0.01803 0.17434 -0.02849 1.17441 0.81391 0.75453 0.58575 0.94833 0.73232 0.92000 0.04108 0.21955 0.10059 1.17426 0.81437 0.72516 0.68520 0.91265 0.86927 0.91767 0.21645 0.14494 0.23050 1.17460 0.81383 0.80002 0.24337 0.90111 0.74456 0.80430 0.07606 0.16745 0.09618 0.50942 0.24069 0.50816 0.23880 0.51301 0.28367 0.51765 0.27057 0.51264 0.28346 0.51597 0.25522 0.50875 0.27086 0.51162 0.26659 0.50959 0.27226 0.50856 0.26727 0.51214 0.27533 0.50952 0.27436 0.51197 0.28733 0.51148 0.25779 0.51339 0.28470 0.51411 0.29525 0.46700 0.17201 0.50990 0.26627 0.51596 0.26973 0.51303 0.27048 0.50561 0.18805 0.51071 0.20946 0.51069 0.27362 0.51144 0.27293 0.51081 0.27884 0.48584 0.16259 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.299595 -0.247753 -0.385443 -0.226516 -0.173995 -0.456259 -0.488929 -0.328443 -0.332654 0.156008 -0.667481 -0.670005 -0.352781 0.566816 -0.347201 -0.289679 0.117146 -0.674716 -0.385031 0.206067 -0.290474 -0.690477 0.178498 0.249889 0.253042 0.203318 0.211780 0.203900 0.228804 0.220395 0.221787 0.218147 0.224173 0.212531 0.216125 0.200707 0.230726 0.201910 0.190643 0.360995 0.223836 0.214309 0.216491 0.306334 0.279828 0.215689 0.215625 0.210346 0.351564 0.00000 -2.49815262e+00 2.44706534e-01 8.66690152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3497 0.6220 2.2029 6.7497 -100.4738 -137.7730 -145.1598 -3.1584 -23.5113 -2.2308 27.3284 -9.9708 -17.3576 -3.1584 -23.5113 -2.2308 -80.7025 -118.2160 4.8900 -1.2448 -37.7887 -30.4697 3.2248 -27.7235 -9.0381 3.3146 -14986.3158 -1253.4624 -1557.1426 -910.2111 58.1362 -898.8551 35.3203 111.6466 33.2331 -2911.3102 -3162.2515 -462.5481 -36.3094 89.0344 -339.8951 0 -1072.4468948 6.678E-9 3.085E-4 20.3179985,-7.4130378,-12.9049607,-2.3481977,-17.4800592,-1.6585143 C01 [X(C17H26N2O4)] -2.4981526 0.2447065 0.8666902 @ -0.000483454 -0.000238802 -0.000003707 0.000336818 -0.000376843 0.000227624 -0.000063783 0.000035562 0.000266991 0.000241043 -0.000185947 0.000335818 -0.000982451 0.000932330 0.000600426 0.000675724 0.000065388 -0.000643056 0.000101638 -0.000787569 -0.001256687 -0.000668953 0.000283581 0.000123709 0.000436642 -0.000937960 0.001011495 0.000551987 0.000839394 0.000319234 0.000128146 -0.000519821 0.000308948 -0.000071842 0.000208800 -0.000287724 0.000341109 0.000013003 0.000175313 -0.000274174 -0.000150169 -0.000224965 -0.000054814 0.000100559 -0.000033411 -0.000162212 0.000320084 0.000080062 -0.000110229 -0.000142182 0.000109464 0.000008878 0.000063604 -0.000009504 -0.000247770 0.000124733 0.000051485 -0.000080259 -0.000076820 0.000009075 -0.000176628 -0.000276458 -0.000258686 -0.000127923 -0.000169672 0.000004409 0.000669936 0.000487035 -0.000550128 0.000266184 -0.000399997 -0.000066523 -0.000028764 0.000676308 -0.000176974 -0.000049718 -0.000195614 -0.000054440 0.000188670 -0.000058200 0.000052126 -0.000099718 0.000229124 -0.000069603 0.000069032 0.000176615 0.000101793 -0.000062880 -0.000022548 -0.000084927 0.000001148 0.000348520 0.000023793 0.000123064 0.000082567 0.000044036 -0.000030435 -0.000105162 -0.000059484 -0.000109658 0.000072555 0.000156240 0.000041497 0.000065586 -0.000050657 0.000002055 -0.000047904 -0.000092147 -0.000055385 -0.000046295 0.000011329 -0.000017715 -0.000004199 0.000067458 0.000043295 -0.000017842 -0.000049583 -0.000303874 -0.000479208 -0.000041308 0.000097222 -0.000009891 0.000151304 -0.000120924 -0.000035417 0.000058750 -0.000045289 0.000032478 0.000106919 -0.000111857 -0.000000104 -0.000168156 -0.000031116 0.000080465 0.000052657 -0.000049967 0.000063276 0.000124216 0.000143353 -0.000048509 -0.000003109 -0.000034518 0.000044654 -0.000142287 0.000188868 -0.000013086 -0.000247607 296.1928999999998 AuxInfo=1/0/N:22,11,12,15,8,9,13,19,21,16,18,7,14,17,20,10,23,6,5,3,2,4,1/E:(2,3)(5,6)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:49OO1OO1NNCCCC3CCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s2s6s7;s8;s9;;s6;s13;s1s13;;s14;s14;s3s17s18;s17s19;s15;s1s4s17;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s6;s16;s16;s18;s19;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000203156 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:22,11,12,15,8,9,13,19,21,16,18,7,14,17,20,10,23,6,5,3,2,4,1/E:(2,3)(5,6)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:49OO1OO1NNCCCC3CCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s2s6s7;s8;s9;;s6;s13;s1s13;;s14;s14;s3s17s18;s17s19;s15;s1s4s17;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s6;s16;s16;s18;s19;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2956.inp" -scrdir="/scratch/" chk=000203156-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 000203156 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001132 0.000301 0.084913 0.024655 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.807977e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1866.3319565107 282 656 282 87 87 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:22,11,12,15,8,9,13,19,21,16,18,7,14,17,20,10,23,6,5,3,2,4,1/E:(2,3)(5,6)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:49OO1OO1NNCCCC3CCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s2s6s7;s8;s9;;s6;s13;s1s13;;s14;s14;s3s17s18;s17s19;s15;s1s4s17;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s6;s16;s16;s18;s19;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.977166 0.000000 4.301662 6.779927 0.000000 2.334418 7.906487 2.761572 0.000000 9.005941 3.707857 6.820123 8.997856 0.000000 6.388248 2.374345 4.857188 6.610433 2.644091 0.000000 8.658660 2.459512 7.202069 9.032618 1.486203 2.426603 0.000000 10.007827 4.799224 7.555520 9.862054 1.493812 3.773144 2.491379 0.000000 9.614955 4.492114 7.308613 9.533012 1.495655 3.500366 2.473640 2.502221 0.000000 7.170963 1.265851 6.188270 7.723564 2.530290 1.385905 1.548792 3.684686 3.423621 0.000000 9.577951 4.937486 7.174497 9.398873 2.527332 3.824754 3.123963 1.539966 3.846059 3.904826 0.000000 9.791938 5.673426 6.916256 9.353373 2.537542 4.146925 3.819335 3.169916 1.539988 4.518205 4.365733 0.000000 2.496144 9.081336 5.822507 3.321838 11.103090 8.515666 10.764746 11.941140 11.850934 9.301839 11.282792 11.988028 0.000000 5.006110 3.048102 3.738973 5.229579 4.000613 1.410459 3.810135 5.056909 4.737145 2.529859 4.897029 5.129999 7.147906 0.000000 3.869001 10.574994 7.127222 4.477691 12.639356 10.049389 12.301562 13.481261 13.359716 10.829371 12.812898 13.461307 1.547131 8.674164 0.000000 1.487664 8.429797 5.285594 2.740252 10.478134 7.868614 10.145730 11.460579 11.069698 8.655989 10.988595 11.188132 1.535631 6.479291 2.549905 0.000000 2.385542 5.445690 2.438894 2.461485 6.804095 4.276061 6.668109 7.768650 7.419067 5.298199 7.395296 7.505241 4.492532 2.866913 5.967522 3.761085 0.000000 4.845905 4.439430 2.438037 4.433036 4.575438 2.419726 4.790889 5.469884 5.200054 3.756374 5.225533 5.178239 6.855249 1.417619 8.344344 6.221669 2.466487 0.000000 4.104014 2.986677 4.241892 4.934876 5.116096 2.489711 4.579232 6.212502 5.839183 3.069912 6.000019 6.388775 6.295285 1.423208 7.805574 5.587461 2.484257 2.452691 0.000000 3.737871 5.458480 1.397290 3.025438 5.987863 3.727645 6.142390 6.858368 6.564702 4.981782 6.512711 6.447298 5.638831 2.463938 7.080776 5.002926 1.429465 1.412965 2.844603 0.000000 2.704731 4.343984 3.716377 3.710191 6.388088 3.746905 5.959114 7.442033 7.060045 4.466290 7.127004 7.431326 4.946030 2.433094 6.442755 4.190630 1.423288 2.796169 1.402488 2.435488 0.000000 5.063952 11.409610 7.973358 5.500988 13.428176 10.887745 13.088818 14.146020 14.265039 11.655294 13.334478 14.382495 2.568918 9.552060 1.544276 3.930666 6.958059 9.208389 8.727758 7.982797 7.428798 0.000000 1.416653 6.818369 2.907811 1.253860 8.279220 5.761865 8.149333 9.218354 8.861746 6.759102 8.786247 8.865374 3.239906 4.352403 4.624304 2.461918 1.485874 3.842046 3.831876 2.554334 2.524715 5.702782 0.000000 9.102886 2.781535 7.766183 9.542038 2.144062 3.080347 1.106186 2.502539 3.336876 2.147086 2.774899 4.646472 11.064981 4.386661 12.604774 10.577183 7.179318 5.382361 5.057559 6.701438 6.425237 13.285033 8.641703 0.000000 9.231678 2.682079 7.998176 9.736335 2.168470 3.215987 1.109541 3.185537 2.536714 2.154471 4.076160 4.046781 11.427082 4.534188 12.946023 10.714083 7.343073 5.585290 5.147534 6.904076 6.537612 13.800294 8.808965 1.773912 0.000000 10.862964 5.102799 8.620598 10.855810 2.159142 4.551225 2.721476 1.116469 2.913628 4.150923 2.186856 3.813470 12.809901 5.903641 14.355649 12.330108 8.687413 6.462276 6.944243 7.859002 8.239541 15.010044 10.153049 2.483739 3.130304 0.000000 10.493504 5.717466 7.647719 10.123912 2.111001 4.399166 3.413302 1.104282 2.584693 4.534951 2.165890 2.715934 12.426688 5.589973 13.951102 11.921706 8.176738 5.766799 6.859461 7.124973 8.012099 14.631294 9.591924 3.581685 4.009111 1.780463 0.000000 10.654995 5.080278 8.420157 10.637894 2.160786 4.460775 2.904919 2.718294 1.116166 4.135000 4.225108 2.188311 12.896830 5.760119 14.411052 12.118168 8.491698 6.294358 6.793714 7.667752 8.062472 15.307039 9.943237 3.571364 2.669723 2.703263 2.758770 0.000000 9.112339 4.016105 7.173348 9.194999 2.106336 3.290471 2.522731 3.416898 1.106103 3.115829 4.626630 2.163513 11.441783 4.424362 12.929598 10.559992 7.034385 5.027855 5.362292 6.326179 6.574567 13.915681 8.456879 3.563198 2.323722 3.787802 3.648864 1.782527 0.000000 10.515492 5.954599 7.991131 10.254402 3.475773 4.923131 4.097232 2.183354 4.656815 4.973800 1.105097 5.064074 12.107428 5.951277 13.622216 11.897856 8.347016 6.193554 7.043588 7.430067 8.130835 14.061149 9.698215 3.610768 4.961965 2.496428 2.510482 4.866828 5.538445 0.000000 9.221327 4.301199 7.301413 9.286522 2.818366 3.626317 2.852125 2.205706 4.276863 3.464530 1.104711 5.059416 10.883637 4.673948 12.416280 10.635741 7.177661 5.235380 5.575217 6.482695 6.739642 12.905679 8.567495 2.214936 3.826435 2.579443 3.101750 4.652272 4.872671 1.783640 0.000000 8.880646 5.085331 6.207608 8.511305 2.804001 3.520765 3.557490 2.189094 4.060054 3.986780 1.104341 4.285156 10.529204 4.367590 12.044125 10.256116 6.647805 4.442738 5.565642 5.664099 6.558080 12.561478 7.990431 3.438383 4.597532 3.108272 2.505469 4.667036 4.779295 1.791303 1.785995 0.000000 10.384089 6.361234 7.555989 9.935873 3.481395 4.993893 4.614291 4.148115 2.180611 5.296970 5.430805 1.105032 12.648045 5.907585 14.091296 11.752383 8.160085 5.943618 7.092637 7.134718 8.094799 15.084722 9.473408 5.498583 4.622611 4.636848 3.653195 2.507628 2.490656 6.089214 6.109593 5.387011 0.000000 10.453118 6.361890 7.308371 9.876095 2.856242 4.753802 4.293717 2.935268 2.209762 5.151394 4.069581 1.104216 12.543730 5.755909 14.021873 11.838807 8.109536 5.690003 7.086516 6.957498 8.115812 14.864198 9.457800 4.926669 4.636241 3.570722 2.140349 2.572086 3.103061 4.562371 4.940323 4.004253 1.780795 0.000000 8.871882 5.512349 5.854879 8.314925 2.799261 3.661789 4.012948 3.587704 2.188959 4.344655 4.485404 1.104790 11.042228 4.410228 12.495243 10.236701 6.570035 4.257697 5.711762 5.456780 6.629290 13.428966 7.885227 4.890157 4.406734 4.435264 3.220026 3.109920 2.512048 5.277284 5.137981 4.146351 1.789517 1.789104 0.000000 2.701618 8.649629 6.214901 3.993759 10.903055 8.311508 10.444294 11.710478 11.740929 8.972767 10.998327 12.009994 1.107500 7.004936 2.185883 2.169576 4.609460 6.899150 6.042087 5.825335 4.784106 2.805181 3.618544 10.657120 11.100423 12.519651 12.279546 12.749637 11.337522 11.809958 10.502874 10.316744 12.718132 12.562348 11.121790 0.000000 2.758682 9.084154 5.185538 2.823683 10.781164 8.270340 10.564342 11.527153 11.564519 9.166000 10.800978 11.608807 1.106137 6.907778 2.183879 2.165374 4.243916 6.442863 6.244692 5.185252 4.935986 2.809681 3.004524 10.847498 11.305777 12.439521 11.952868 12.628398 11.245687 11.574976 10.468236 9.983808 12.306140 12.086746 10.638984 1.784298 0.000000 4.177417 11.088269 7.041773 4.322155 12.945511 10.387105 12.710761 13.806930 13.582540 11.258188 13.189587 13.567765 2.181776 8.986040 1.108746 2.778920 6.169906 8.515512 8.218757 7.176829 6.826385 2.180137 4.725149 13.083801 13.355974 14.726088 14.201795 14.657636 13.151341 14.004840 12.875314 12.367557 14.148309 14.126192 12.561323 3.098453 2.530178 0.000000 4.138340 10.739163 7.829205 5.159238 13.049951 10.422480 12.614792 13.964233 13.734131 11.104871 13.357000 13.912466 2.184340 9.062909 1.109352 2.776819 6.426694 8.866563 8.068281 7.651817 6.718878 2.181338 5.135491 12.931459 13.185666 14.798209 14.480915 14.763601 13.230305 14.205607 12.909754 12.642689 14.506904 14.535726 12.972166 2.541321 3.098507 1.776973 0.000000 7.118010 3.195350 4.946763 7.044244 1.957283 1.043636 2.345306 2.999948 2.833316 1.993652 3.173347 3.288086 9.198665 2.143037 10.728138 8.576027 4.867407 2.629977 3.430838 4.040082 4.575389 11.539049 6.335220 3.035325 3.224249 3.911823 3.471505 3.844588 2.901747 4.254160 3.263883 2.800799 4.231995 3.782960 2.814427 9.057741 8.857884 11.005592 11.169358 0.000000 2.120743 9.009732 5.098652 2.410880 10.777648 8.229894 10.574541 11.773238 11.269597 9.125276 11.357965 11.245757 2.187240 6.825354 2.828779 1.105233 4.007239 6.378950 6.092483 5.066669 4.701408 4.260347 2.578546 11.081390 11.144258 12.692008 12.143622 12.343011 10.764572 12.266562 11.103392 10.565366 11.751490 11.890745 10.246521 3.094305 2.505618 2.603237 3.163942 8.852259 0.000000 2.054757 8.583548 6.170960 3.737099 10.921170 8.291305 10.472887 11.977659 11.469712 8.947742 11.573493 11.680715 2.195685 6.943961 2.824838 1.103582 4.413986 6.864143 5.899734 5.745572 4.556471 4.260149 3.294574 10.914644 10.950859 12.794179 12.491417 12.485523 10.876218 12.517806 11.162340 10.909851 12.201403 12.397853 10.768867 2.534347 3.096694 3.153809 2.596675 9.074758 1.811471 0.000000 5.841095 4.931308 2.670796 5.123174 4.171815 2.630322 4.721877 4.918095 4.728958 4.011969 4.727178 4.464825 7.754126 2.180196 9.217180 7.162575 3.458248 1.098999 3.447826 2.175057 3.895167 10.035075 4.726425 5.329710 5.562358 5.980562 5.037255 5.824714 4.744855 5.632240 4.959787 3.855375 5.267613 4.847457 3.502396 7.847582 7.247386 9.326208 9.800512 2.384875 7.230523 7.858627 0.000000 4.722197 2.274733 5.332665 5.875508 5.164032 2.738069 4.331377 6.288336 5.902791 2.786762 6.142783 6.687395 6.857033 2.178450 8.335084 6.162164 3.474002 3.439258 1.090804 3.935382 2.181767 9.239179 4.706218 4.730677 4.753400 6.870488 7.057115 6.744630 5.352216 7.186491 5.575985 5.895432 7.366438 7.422378 6.158290 6.471084 6.929022 8.838025 8.487008 3.776202 6.774048 6.315512 4.345910 0.000000 2.274247 4.788512 4.588198 3.948486 7.276943 4.643866 6.695006 8.350410 7.945795 5.157646 8.021981 8.406444 4.447854 3.425904 5.882776 3.665046 2.155596 3.888578 2.162032 3.416992 1.092502 6.905978 2.694687 7.107780 7.188885 9.084744 8.981269 8.907093 7.390158 9.019184 7.540241 7.512946 9.037117 9.126730 7.638444 4.169761 4.666809 6.366194 6.013174 5.544196 4.352634 3.822081 4.987569 2.513863 0.000000 5.241225 11.454577 7.564850 5.258999 13.207764 10.741694 12.968275 13.840983 14.074330 11.591039 12.969283 14.114660 2.830972 9.418824 2.196595 4.255261 6.845792 8.951034 8.735631 7.714602 7.466583 1.105748 5.617524 13.146243 13.744484 14.737509 14.274145 15.127767 13.801981 13.643640 12.596286 12.147976 14.846774 14.526270 13.146124 3.163669 2.620268 2.543426 3.106468 11.314075 4.470602 4.821446 9.693794 9.335691 7.091645 0.000000 6.000931 12.461403 8.931273 6.389361 14.508608 11.958836 14.169559 15.239657 15.321205 12.725805 14.434821 15.417483 3.533778 10.612321 2.203110 4.747138 7.972574 10.251331 9.773236 8.997362 8.455275 1.105218 6.665107 14.377129 14.866186 16.108103 15.714773 16.368144 14.953233 15.159300 14.010690 13.654071 16.097715 15.908406 14.450900 3.822080 3.823829 2.526949 2.528015 12.611570 4.954835 4.951083 11.070987 10.272962 7.899998 1.787109 0.000000 5.211426 11.115990 8.306935 5.970365 13.311121 10.776681 12.874265 13.998832 14.222160 11.442060 13.140151 14.448725 2.833885 9.493249 2.198113 4.255662 7.080173 9.287894 8.594364 8.161199 7.368937 1.106065 5.969609 12.994131 13.578921 14.810071 14.553422 15.231711 13.878595 13.850266 12.631412 12.429133 15.191537 14.927360 13.541966 2.617857 3.175145 3.106584 2.546887 11.474740 4.822272 4.477311 10.153671 9.003309 6.776106 1.785444 1.787399 0.000000 5.274613 6.908756 0.991735 3.720894 6.409750 4.775007 6.983104 7.042388 6.848384 6.153894 6.700012 6.303478 6.783804 3.884280 8.079136 6.277186 3.269876 2.471661 4.677924 1.973795 4.408995 8.873777 3.891827 7.558219 7.806705 8.137165 7.015568 7.945824 6.830127 7.462883 6.965682 5.692484 6.950543 6.598286 5.237085 7.156693 6.102066 7.973482 8.805385 4.653253 6.069602 7.158388 2.269618 5.749498 5.368347 8.407482 9.829572 9.204491 0.000000 C17H26N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:22,11,12,15,8,9,13,19,21,16,18,7,14,17,20,10,23,6,5,3,2,4,1/E:(2,3)(5,6)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:49OO1OO1NNCCCC3CCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s2s6s7;s8;s9;;s6;s13;s1s13;;s14;s14;s3s17s18;s17s19;s15;s1s4s17;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s6;s16;s16;s18;s19;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5944498 0.0772786 0.0741774 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= 91512 LenC2= 13601 LenP2D= 41423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.88D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 260 260 260 260 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1071.90838859801 -1071.79007484029 0.118313757718 -1072.20798438753 -0.417909547237 -1072.21193693288 -0.003952545353 -1072.36604284992 -0.154105917039 -1072.44393772959 -0.077894879671 -1072.44568383293 -0.001746103341 -1072.44673290637 -0.001049073436 -1072.44683320069 -0.000100294319 -1072.44683679532 -0.000003594630 -1072.44687295713 -0.000036161809 -1072.44687772016 -0.000004763036 -1072.44687569387 0.000002026291 -1072.44687831661 -0.000002622732 -1072.44687843896 -0.000000122351 -1072.44687844253 -0.000000003576 -1072.44687844267 -0.000000000135 -1072.44687844271 -0.000000000039 -1072.44687844269 0.000000000012 -1072.44687844 19 1.067193713780e+03 -6.234855318301e+03 2.228882769568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261076 IEndB= 261076 NGot= 402653184 MDV= 402488555 LenX= 402488555 LenY= 402408590 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652408 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= 620000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 5.68D+02 1.77D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.71D+02 2.33D+00. 147 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 5.00D-01 5.44D-02. 147 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 2.45D-04 1.13D-03. 81 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 2.84D-08 1.24D-05. 6 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 2.09D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.24D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 677 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.066 -14.816 211.326 6.497 11.473 151.382 497.910 -54.357 451.522 17.526 49.891 234.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6436.100S Tue Nov 7 06:56:13 2017 -18.79699 -18.78227 -18.74179 -18.73788 -14.03787 -14.02200 -10.01123 -10.00676 -9.98233 -9.96520 -9.94384 -9.94269 -9.94182 -9.93736 -9.91929 -9.91675 -9.90926 -9.90434 -9.90239 -9.89814 -9.88919 -9.88444 -9.87701 -0.98432 -0.97749 -0.95401 -0.90636 -0.87384 -0.85517 -0.77915 -0.71898 -0.70983 -0.70831 -0.68911 -0.67854 -0.65340 -0.63888 -0.60075 -0.58255 -0.58078 -0.56661 -0.54045 -0.52646 -0.51672 -0.50163 -0.49445 -0.47186 -0.45921 -0.45620 -0.44869 -0.42480 -0.42091 -0.40872 -0.40546 -0.39723 -0.39603 -0.39473 -0.39395 -0.38407 -0.37667 -0.37064 -0.36554 -0.35888 -0.35353 -0.34925 -0.34440 -0.34209 -0.33641 -0.33472 -0.33142 -0.32314 -0.32122 -0.31525 -0.31177 -0.31078 -0.29967 -0.29816 -0.28929 -0.27833 -0.27203 -0.26110 -0.23229 -0.22050 -0.21230 -0.20456 -0.19738 -0.19173 -0.07656 -0.03378 -0.02556 0.02709 0.02844 0.05234 0.05938 0.06601 0.06868 0.08422 0.08923 0.09443 0.09536 0.09775 0.10551 0.10722 0.11481 0.11994 0.12949 0.13567 0.14020 0.14218 0.14686 0.15025 0.15464 0.15609 0.16247 0.16530 0.16569 0.17060 0.17296 0.17379 0.17798 0.18252 0.18713 0.18878 0.19449 0.19516 0.20250 0.20444 0.21039 0.21282 0.22366 0.22754 0.23294 0.23761 0.24169 0.24382 0.25743 0.26344 0.26846 0.27064 0.27614 0.27879 0.28102 0.28173 0.28750 0.29398 0.29625 0.30182 0.30730 0.31206 0.31799 0.32439 0.32635 0.32985 0.33861 0.34333 0.35610 0.35777 0.35890 0.36229 0.36863 0.37657 0.38056 0.38838 0.39011 0.40368 0.40784 0.41360 0.41696 0.42082 0.42504 0.42948 0.43222 0.43631 0.44790 0.45772 0.46438 0.46764 0.48081 0.48855 0.49862 0.50871 0.51258 0.51365 0.51827 0.55114 0.56105 0.57581 0.61552 0.62674 0.63557 0.64893 0.65516 0.67137 0.68440 0.69201 0.72581 0.73709 0.74976 0.75547 0.75806 0.78069 0.79641 0.80237 0.82042 0.83781 0.84752 0.86182 0.86757 0.87605 0.88215 0.89549 0.91069 0.91421 0.92343 0.93949 0.94916 0.96080 0.96301 0.96946 0.98077 0.99148 0.99805 0.99957 1.02233 1.02980 1.03281 1.04174 1.05466 1.06140 1.06934 1.08515 1.08682 1.09084 1.10243 1.11059 1.12126 1.12451 1.13587 1.14448 1.17743 1.18045 1.20276 1.20657 1.22581 1.24211 1.25742 1.29121 1.32941 1.34034 1.34765 1.38299 1.41244 1.43043 1.48102 1.52915 1.70481 1.72105 1.73506 1.78863 22.27607 22.42045 22.48778 22.49317 22.51517 22.53332 22.57579 22.58604 22.58796 22.60320 22.62265 22.63019 22.64337 22.66886 22.68287 22.72399 22.78193 31.51018 31.52388 41.51657 41.54413 41.55407 41.57980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.299606 -0.247771 -0.385423 -0.226502 -0.174031 -0.456396 -0.488920 -0.328576 -0.332558 0.156074 -0.667418 -0.670007 -0.352712 0.567078 -0.347190 -0.289651 0.116996 -0.674653 -0.385030 0.205903 -0.290387 -0.690408 0.178540 0.249894 0.253037 0.203352 0.211803 0.203879 0.228786 0.220385 0.221790 0.218140 0.224168 0.212525 0.216126 0.200671 0.230701 0.201893 0.190629 0.361015 0.223837 0.214304 0.216459 0.306275 0.279821 0.215668 0.215612 0.210308 0.351568 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 O O O O N N C C C C C C C C C C C C C C C C C -0.299606 -0.247771 -0.033855 -0.226502 -0.174031 -0.095381 0.014011 0.086579 0.100107 0.156074 -0.007103 -0.017188 0.078660 0.567078 0.045332 0.148490 0.116996 -0.458194 -0.078755 0.205903 -0.010566 -0.048820 0.178540 0.00000 2.48466508e+00 7.70284504e-01 5.35101664e-01 3.42066179e+02 -1.48163828e+01 2.11326123e+02 6.49701417e+00 1.14732911e+01 1.51381744e+02 -12.7349 -10.2717 -8.1398 -2.3716 -0.0017 -0.0008 -0.0006 1.8433 17.8709 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.9877 -6.8149 17.6488 31.4253 38.5742 46.9300 50.7190 57.4438 76.2110 78.2115 96.4223 100.7331 114.5235 132.7528 176.2613 190.9319 205.4466 217.5435 226.7408 232.5999 248.3968 268.3924 282.1764 292.8852 307.3428 316.7656 347.0899 388.4415 388.5383 396.2296 406.1071 440.5208 453.4226 456.0894 511.2721 521.6723 556.2705 563.2403 572.8005 628.4092 672.6932 677.1760 736.1045 744.6048 751.3941 755.9778 790.0282 797.2374 806.0351 811.7071 825.3552 869.8210 879.1987 886.6600 897.1267 920.8798 934.7245 937.9617 982.9662 986.6723 998.8882 999.8713 1010.9378 1037.2283 1068.5222 1073.1518 1075.9169 1089.0535 1106.6666 1112.9133 1115.6320 1156.5300 1160.7250 1164.2660 1175.6041 1202.8143 1206.9959 1224.2355 1235.0253 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