Gaussian 09 GINC-KIMIK2063 CBGUSER 000102997 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.2344999999997 0 1 AuxInfo=1/0/N:22,29,20,21,27,28,17,18,25,26,11,12,10,23,13,24,9,15,16,14,19,8,7,4,5,3,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:49OOO1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s8;s9;;s11;s10;s1s3s9;s4s7s11;s5s7s12;s13;s13;s2s6s8;s17;s18;s20s21;s2;s23;s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s12;s12;s8;s17;s18;s20;s21;s22;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7196.inp" -scrdir="/scratch/" chk=000102997.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102997 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 17 17 18 18 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 7 14 19 23 14 15 16 19 15 16 9 19 37 10 14 30 13 31 32 12 15 33 34 16 35 36 17 18 20 38 21 39 22 40 22 41 42 24 43 44 25 26 27 45 28 46 29 47 29 48 49 1.4122 1.3632 1.3665 1.4321 1.2274 1.2212 1.2214 1.2266 1.3587 1.3586 1.443 1.38 1.0159 1.5342 1.524 1.0964 1.5097 1.098 1.098 1.5302 1.5047 1.0938 1.094 1.5048 1.094 1.0939 1.395 1.3949 1.3949 1.0868 1.3949 1.0864 1.3947 1.0861 1.3949 1.0861 1.0861 1.5005 1.0972 1.0972 1.395 1.3949 1.3948 1.0868 1.395 1.0868 1.3948 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 19 1 1 15 9 9 19 8 8 8 10 10 14 9 9 9 13 13 31 12 12 12 15 15 33 11 11 11 16 16 35 10 10 17 1 1 3 4 4 7 5 5 7 13 13 20 13 13 21 2 2 6 17 17 22 18 18 22 20 20 21 2 2 2 24 24 43 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 23 15 16 16 19 37 37 10 14 30 14 30 30 13 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 18 18 3 9 9 7 11 11 7 12 12 20 38 38 21 39 39 6 8 8 22 40 40 22 41 41 21 42 42 24 43 44 43 44 44 25 26 26 27 45 45 28 46 46 29 47 47 29 48 48 28 49 49 111.6154 115.8499 121.6206 121.6183 116.6692 123.7753 118.5425 117.6802 111.3432 110.9583 107.8528 109.9655 109.6232 106.9706 112.9728 109.8907 110.029 109.0794 109.0046 105.5926 105.0764 111.2693 111.3072 109.8157 109.7959 109.4928 105.0695 111.3035 111.2756 109.7935 109.8141 109.5004 119.9976 120.0145 119.9879 125.2255 112.3201 122.4535 128.6068 124.9083 106.4822 128.6129 124.8955 106.4888 120.0063 120.792 119.2014 120.0025 120.9546 119.0398 124.5792 109.7397 125.6811 119.9972 120.006 119.9968 119.9981 120.0111 119.9907 120.008 119.9992 119.9928 109.0562 109.7163 109.7203 110.1753 110.1778 107.9826 119.9953 120.0073 119.9975 120.0047 120.6847 119.3105 119.9906 120.686 119.3233 119.9961 120.005 119.9989 120.0042 120.0033 119.9925 120.0069 119.9936 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 14 14 7 7 23 23 19 19 19 1 1 16 16 1 1 15 15 19 19 19 37 37 37 9 9 37 37 8 8 8 14 14 14 30 30 30 8 8 10 10 30 30 9 9 31 31 32 32 15 15 15 33 33 33 34 34 34 12 12 33 33 34 34 11 11 35 35 36 36 10 10 18 18 10 10 17 17 13 13 38 38 13 13 39 39 17 17 40 40 18 18 41 41 2 2 43 43 44 44 23 23 26 26 23 23 25 25 24 24 45 45 24 24 46 46 25 25 47 47 26 26 48 48 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 7 7 14 14 19 19 23 23 23 15 15 15 15 16 16 16 16 9 9 9 9 9 9 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 15 16 3 9 6 8 24 43 44 4 11 4 11 5 12 5 12 10 14 30 10 14 30 2 6 2 6 13 31 32 13 31 32 13 31 32 1 3 1 3 1 3 17 18 17 18 17 18 16 35 36 16 35 36 16 35 36 4 7 4 7 4 7 5 7 5 7 5 7 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 42 25 26 25 26 25 26 27 45 27 45 28 46 28 46 29 47 29 47 29 48 29 48 28 49 28 49 27 49 27 49 -93.6055 89.9995 0.3174 179.9943 -0.012 179.9985 -179.9943 -59.2369 59.2427 -0.8402 178.5821 175.7248 -4.853 0.8219 -178.5861 -175.7432 4.8488 91.3691 -145.7947 -28.9394 -88.1082 34.728 151.5832 179.9892 -0.0001 -0.5293 179.4814 61.817 -60.2518 -176.11 -61.5871 176.3442 60.486 -178.9239 59.0074 -56.8508 -4.4496 175.2376 119.1793 -61.1335 -121.8449 57.8423 -89.9712 89.9981 32.5517 -147.479 147.3826 -32.648 -0.0065 -118.7838 118.7808 -118.7966 122.4261 -0.0093 118.7797 0.0024 -122.433 -177.9102 2.6403 -58.1485 122.402 62.2935 -117.156 177.9342 -2.6298 -62.2791 117.157 58.1698 -122.3942 179.9884 -0.1804 0.0191 179.8502 -179.9814 0.6616 -0.012 -179.369 -0.0141 179.9607 -179.848 0.1268 0.0 -179.8442 179.3693 -0.4749 0.0021 179.9765 -179.9727 0.0017 0.005 -179.9695 179.8492 -0.1253 -89.9675 90.0012 149.5566 -30.4747 30.515 -149.5163 179.9879 0.1038 0.0192 -179.8649 -179.9782 -0.1181 -0.0095 179.8506 -0.0201 -179.9709 179.8657 -0.0852 0.0006 179.952 -179.8614 0.09 0.0111 -179.9712 179.962 -0.0203 -0.0014 179.9809 -179.9528 0.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 294 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= 23005 NPrTT= 119010 LenC2= 18425 LenP2D= 55486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 9.52D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00126 0.00197 0.00318 0.00483 0.00597 0.00654 0.00892 0.01250 0.01466 0.01635 0.01706 0.01801 0.02110 0.02121 0.02146 0.02153 0.02158 0.02160 0.02163 0.02165 0.02168 0.02171 0.02180 0.02196 0.02213 0.02246 0.02269 0.02333 0.02436 0.02802 0.03267 0.03523 0.04092 0.04314 0.04934 0.05061 0.05390 0.05595 0.05618 0.05812 0.05862 0.06437 0.07040 0.07158 0.08511 0.08784 0.08827 0.09095 0.09478 0.09908 0.11459 0.11718 0.13119 0.14308 0.14783 0.15854 0.15895 0.15947 0.15995 0.16002 0.16021 0.16030 0.16067 0.16129 0.16887 0.17383 0.20056 0.20994 0.21724 0.21954 0.22019 0.22218 0.22388 0.22744 0.23229 0.23429 0.23589 0.23811 0.24541 0.24719 0.24969 0.25287 0.25844 0.26503 0.27590 0.27801 0.28746 0.29097 0.30398 0.31061 0.31427 0.31540 0.32376 0.33180 0.33569 0.33949 0.34045 0.34184 0.34232 0.34298 0.34371 0.34412 0.34662 0.34734 0.35106 0.35198 0.35243 0.35271 0.35275 0.35285 0.35306 0.35334 0.35406 0.36006 0.36836 0.39062 0.40690 0.42335 0.42609 0.42679 0.43134 0.43281 0.45030 0.46186 0.46348 0.46448 0.46538 0.46657 0.46750 0.47346 0.49111 0.50425 0.51120 0.51837 0.55354 0.65475 0.85213 0.91654 0.94825 0.97181 RFO step: Lambda=-5.97900925D-08. 1 2 3 0.00136741 0.00000177 0.00000000 0.00000142 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.69453 2.75689 2.64523 2.83857 2.33270 2.35269 2.35661 2.38136 2.69042 2.68471 2.74520 2.60933 1.93169 2.96452 2.90703 2.09104 2.87890 2.08735 2.08836 2.93438 2.89624 2.08539 2.08384 2.89260 2.08501 2.08416 2.68363 2.68289 2.67202 2.07361 2.66921 2.07083 2.67146 2.07069 2.67322 2.07011 2.07071 2.86132 2.08134 2.08783 2.68247 2.67757 2.66661 2.06965 2.67213 2.07386 2.67494 2.06950 2.67197 2.07110 2.07155 1.95670 2.01499 2.11591 2.13697 2.03016 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0.00270 0.00309 0.00341 0.00304 0.00335 0.00002 0.00006 -0.00006 -0.00002 0.00000 0.00011 0.00009 0.00020 -0.00002 0.00000 -0.00005 -0.00003 -0.00004 -0.00002 -0.00015 -0.00012 0.00006 0.00003 0.00004 0.00001 -0.00003 0.00000 -0.00006 -0.00003 0.00089 0.00091 0.00081 0.00083 0.00101 0.00103 -0.00005 -0.00020 -0.00007 -0.00022 0.00005 -0.00007 0.00007 -0.00005 0.00005 0.00007 0.00020 0.00021 -0.00005 0.00001 0.00007 0.00012 -0.00003 -0.00001 -0.00005 -0.00002 0.00003 0.00000 -0.00003 -0.00005 2.69450 2.75707 2.64525 2.83824 2.33264 2.35266 2.35661 2.38138 2.69042 2.68469 2.74525 2.60929 1.93167 2.96460 2.90694 2.09102 2.87889 2.08734 2.08836 2.93436 2.89622 2.08533 2.08388 2.89256 2.08495 2.08423 2.68364 2.68289 2.67200 2.07360 2.66921 2.07082 2.67147 2.07068 2.67321 2.07010 2.07071 2.86136 2.08135 2.08787 2.68246 2.67756 2.66660 2.06966 2.67213 2.07386 2.67493 2.06950 2.67197 2.07110 2.07155 1.95676 2.01508 2.11600 2.13686 2.03016 2.09872 2.08910 2.08040 1.95377 1.99916 1.88331 1.92992 1.88398 1.80357 1.99649 1.85506 1.87637 1.91347 1.94008 1.87690 1.85722 1.96884 1.97320 1.89459 1.89567 1.87217 1.85544 1.96744 1.97530 1.89052 1.90058 1.87238 2.09315 2.11754 2.07245 2.13954 1.93109 2.21250 2.19371 2.25101 1.83840 2.18967 2.25094 1.84257 2.10928 2.08465 2.08918 2.10184 2.10484 2.07642 2.19026 1.91365 2.17920 2.09362 2.09206 2.09750 2.10205 2.08315 2.09799 2.08712 2.09768 2.09838 1.93669 1.81820 1.87147 1.95157 1.95243 1.92736 2.09998 2.10234 2.08086 2.09923 2.10049 2.08342 2.10359 2.08827 2.09132 2.09865 2.07821 2.10633 2.09362 2.09307 2.09649 2.09034 2.09792 2.09493 -1.81028 1.35159 -0.02936 3.12259 0.10754 -3.04681 1.72978 -2.45061 -0.40716 0.03331 -3.09769 -3.12738 0.02481 -0.01663 3.12328 -3.13888 0.00102 2.62647 -1.44179 0.55590 -0.70158 1.51335 -2.77215 3.06763 -0.08662 0.11157 -3.04268 0.83452 -1.27943 2.99801 -1.41729 2.75195 0.74621 2.90469 0.79074 -1.21500 -0.29842 2.85407 1.92871 -1.20199 -2.34228 0.81021 -1.74485 1.38671 0.33654 -2.81507 2.40930 -0.74232 0.04042 -2.02829 2.12595 -2.03519 2.17928 0.05033 2.11986 0.05114 -2.07780 3.11341 -0.03926 -1.04619 2.08434 0.98402 -2.16864 3.11364 -0.02619 -1.05086 2.09250 0.98003 -2.15980 3.13452 -0.01997 0.00270 3.13139 -3.13204 -0.00389 -0.00035 3.12779 -0.00231 3.13642 -3.13096 0.00776 -0.00239 3.13908 -3.13075 0.01071 -0.00046 3.13996 -3.13917 0.00125 0.00280 -3.13762 -3.13867 0.00410 -1.14881 1.99604 3.11258 -0.02575 0.94040 -2.19794 -3.14076 0.01059 -0.00239 -3.13422 3.13030 -0.01294 -0.00807 3.13187 0.01062 -3.13068 -3.14063 0.00125 0.01030 -3.13616 -3.12964 0.00708 -0.00840 3.13421 3.13290 -0.00768 -0.00203 3.13855 -3.13874 0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.009220 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.811579e-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 R50 R51 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 17 17 18 18 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 7 14 19 23 14 15 16 19 15 16 9 19 37 10 14 30 13 31 32 12 15 33 34 16 35 36 17 18 20 38 21 39 22 40 22 41 42 24 43 44 25 26 27 45 28 46 29 47 29 48 49 1.4259 1.4589 1.3998 1.5021 1.2344 1.245 1.2471 1.2602 1.4237 1.4207 1.4527 1.3808 1.0222 1.5688 1.5383 1.1065 1.5234 1.1046 1.1051 1.5528 1.5326 1.1035 1.1027 1.5307 1.1033 1.1029 1.4201 1.4197 1.414 1.0973 1.4125 1.0958 1.4137 1.0958 1.4146 1.0955 1.0958 1.5141 1.1014 1.1048 1.4195 1.4169 1.4111 1.0952 1.414 1.0974 1.4155 1.0951 1.4139 1.096 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 7 19 1 1 15 9 9 19 8 8 8 10 10 14 9 9 9 13 13 31 12 12 12 15 15 33 11 11 11 16 16 35 10 10 17 1 1 3 4 4 7 5 5 7 13 13 20 13 13 21 2 2 6 17 17 22 18 18 22 20 20 21 2 2 2 24 24 43 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 23 15 16 16 19 37 37 10 14 30 14 30 30 13 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 18 18 3 9 9 7 11 11 7 12 12 20 38 38 21 39 39 6 8 8 22 40 40 22 41 41 21 42 42 24 43 44 43 44 44 25 26 26 27 45 45 28 46 46 29 47 47 29 48 48 28 49 49 112.1105 115.4503 121.2327 122.4392 116.3196 120.253 119.6945 119.1918 111.9395 114.5483 107.9076 110.5743 107.9479 103.3322 114.3858 106.287 107.5095 109.6341 111.1611 107.5388 106.4065 112.7909 113.0712 108.5389 108.6314 107.2674 106.3078 112.7047 113.1976 108.2922 108.9178 107.2841 119.9295 121.325 118.7431 122.5864 110.6519 126.7588 125.6893 128.9758 105.3315 125.4599 128.9714 105.5687 120.8528 119.4414 119.7016 120.4263 120.5977 118.9715 125.4942 109.6392 124.8622 119.9553 119.8659 120.1786 120.4388 119.3555 120.2057 119.5834 120.1888 120.2278 110.9568 104.1753 107.2222 111.8173 111.8726 110.4345 120.3182 120.4561 119.2255 120.2754 120.353 119.3692 120.5275 119.6471 119.8253 120.2446 119.0714 120.684 119.9542 119.924 120.1212 119.7683 120.2001 120.0315 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 14 14 7 7 23 23 19 19 19 1 1 16 16 1 1 15 15 19 19 19 37 37 37 9 9 37 37 8 8 8 14 14 14 30 30 30 8 8 10 10 30 30 9 9 31 31 32 32 15 15 15 33 33 33 34 34 34 12 12 33 33 34 34 11 11 35 35 36 36 10 10 18 18 10 10 17 17 13 13 38 38 13 13 39 39 17 17 40 40 18 18 41 41 2 2 43 43 44 44 23 23 26 26 23 23 25 25 24 24 45 45 24 24 46 46 25 25 47 47 26 26 48 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 7 7 14 14 19 19 23 23 23 15 15 15 15 16 16 16 16 9 9 9 9 9 9 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 15 16 3 9 6 8 24 43 44 4 11 4 11 5 12 5 12 10 14 30 10 14 30 2 6 2 6 13 31 32 13 31 32 13 31 32 1 3 1 3 1 3 17 18 17 18 17 18 16 35 36 16 35 36 16 35 36 4 7 4 7 4 7 5 7 5 7 5 7 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 42 25 26 25 26 25 26 27 45 27 45 28 46 28 46 29 47 29 47 29 48 29 48 28 49 28 49 27 49 27 -103.7115 77.3922 -1.6734 178.9083 6.1597 -174.5709 99.1025 -140.4192 -23.3351 1.9269 -177.4537 -179.1123 1.5071 -0.8696 179.0513 -179.8167 0.1042 150.4947 -82.6009 31.856 -40.2101 86.6943 -158.8488 175.7424 -4.9825 6.3937 -174.3312 47.8306 -73.2872 171.7911 -81.1906 157.6917 42.77 166.4453 45.3276 -69.5941 -17.0612 163.5507 110.5416 -68.8465 -134.1674 46.4445 -99.9247 79.4961 19.3274 -161.2519 138.0903 -42.4889 2.521 -115.9624 122.052 -116.3756 125.1411 3.1555 121.6912 3.2079 -118.7777 178.2211 -2.426 -60.134 119.2189 56.1906 -124.4565 178.262 -1.6552 -60.3871 119.6958 55.9777 -123.9395 179.5935 -1.1478 0.1579 179.4165 -179.4527 -0.2296 -0.0252 179.1979 -0.131 179.7034 -179.3877 0.4467 -0.1345 179.8567 -179.3702 0.621 -0.0301 179.9045 -179.864 0.0706 0.1621 -179.7724 -179.829 0.2365 -65.8729 114.3124 178.2913 -1.5233 53.823 -125.9917 -179.9496 0.618 -0.1327 -179.565 179.3503 -0.7377 -0.4664 179.4456 0.6058 -179.3783 -179.9563 0.0596 0.593 -179.6894 -179.3189 0.3987 -0.4794 179.5772 179.5044 -0.439 -0.1178 179.8257 -179.8348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2344999999997 AuxInfo=1/0/N:22,29,20,21,27,28,17,18,25,26,11,12,10,23,13,24,9,15,16,14,19,8,7,4,5,3,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:49OOO1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s8;s9;;s11;s10;s1s3s9;s4s7s11;s5s7s12;s13;s13;s2s6s8;s17;s18;s20s21;s2;s23;s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s12;s12;s8;s17;s18;s20;s21;s22;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.365404 0.000000 2.301075 5.789100 0.000000 2.871911 6.091761 3.697038 0.000000 2.871922 6.634042 3.612806 4.609318 0.000000 4.670854 2.296619 5.157437 6.256947 7.182126 0.000000 1.412154 5.676994 2.609880 2.325574 2.325653 6.030617 0.000000 2.561366 2.246236 3.599075 4.802973 4.903905 2.320193 3.972578 0.000000 2.399834 3.628737 2.415909 4.620682 4.580153 2.904699 3.670932 1.442964 0.000000 3.467777 4.418905 3.005879 5.949761 4.818714 3.596581 4.604061 2.459154 1.534220 0.000000 3.657589 7.722580 4.184693 2.420509 3.593351 8.057582 2.295761 6.170926 5.801927 6.749715 0.000000 3.657592 7.869473 4.160312 3.593299 2.420553 8.309787 2.295780 6.197228 5.791300 6.443309 1.530165 0.000000 3.558410 4.778644 3.567213 6.346765 4.066863 4.617261 4.546545 2.998131 2.537881 1.509654 6.722036 6.107753 0.000000 1.363234 4.611420 1.227350 3.496889 3.443810 4.254930 2.295844 2.445009 1.524044 2.504662 4.342826 4.328784 3.013115 0.000000 2.419148 6.314346 3.278679 1.221230 3.486078 6.593643 1.358730 4.799541 4.517450 5.645702 1.504738 2.409030 5.797298 3.166845 0.000000 2.418996 6.582690 3.231211 3.485856 1.221402 7.050787 1.358585 4.850367 4.496619 5.075641 2.408950 1.504776 4.657800 3.137450 2.312783 0.000000 4.279944 4.407935 4.815818 7.138778 4.734175 4.699199 5.350953 3.237533 3.365468 2.516153 7.583097 6.930066 1.395031 4.051637 6.623203 5.435120 0.000000 3.686430 5.940662 3.415457 6.332852 3.238521 5.856517 4.268188 4.026062 3.365856 2.516281 6.206217 5.355910 1.394930 3.214198 5.563015 4.010736 2.416029 0.000000 3.820342 1.366537 4.775382 5.647597 6.257771 1.226564 5.206126 1.379970 2.490076 3.331795 7.307945 7.471117 4.035604 3.692304 5.866745 6.169465 4.000785 5.229940 0.000000 4.990273 5.336846 5.709565 7.840202 4.715620 5.985369 5.843210 4.381267 4.593437 3.799278 7.947047 7.080368 2.416205 5.000517 7.173985 5.637358 1.394874 2.789810 5.176190 0.000000 4.491516 6.658981 4.590444 7.114095 3.211215 6.931099 4.871020 4.992209 4.593670 3.799350 6.645915 5.548928 2.416104 4.349708 6.208479 4.280699 2.789698 1.394911 6.175589 2.415948 0.000000 5.082306 6.398142 5.615899 7.828904 4.023280 6.985804 5.629346 5.139493 5.097659 4.299476 7.515819 6.443132 2.789823 5.124090 6.986020 5.115809 2.415823 2.415996 6.152805 1.394717 1.394867 0.000000 5.743079 1.432059 7.069841 7.204952 8.062547 2.701501 7.035298 3.568311 4.848214 5.564598 9.000499 9.238771 6.023077 5.932172 7.565534 7.987800 5.544599 7.260443 2.371655 6.453345 7.975930 7.621020 0.000000 6.503956 2.388603 8.133633 7.872598 8.590583 4.178257 7.688843 4.624654 6.017232 6.722857 9.557438 9.760497 6.933194 6.940125 8.199080 8.552973 6.262797 8.096937 3.653977 6.918823 8.614276 8.084524 1.500496 0.000000 6.827376 3.224061 8.615053 7.729641 8.965215 5.017117 7.860289 5.329043 6.715540 7.632226 9.489233 9.843358 7.862570 7.432941 8.172536 8.782815 7.297225 8.926216 4.464685 7.908228 9.432146 8.966368 2.508055 1.394985 0.000000 7.254729 3.224476 8.894208 8.918718 9.020595 5.017367 8.448366 5.329503 6.716043 7.166248 10.403180 10.432226 7.159672 7.689162 9.106066 9.156127 6.249822 8.328547 4.465014 6.705717 8.675765 7.941596 2.508164 1.394935 2.416111 0.000000 7.826666 4.446985 9.758838 8.665153 9.722642 6.371810 8.758413 6.513593 7.930240 8.801366 10.277753 10.587026 8.874937 8.561039 9.058389 9.581648 8.192441 9.879347 5.753246 8.620310 10.236806 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3.494186 4.731449 3.175910 6.136128 4.673415 4.269558 4.676689 2.504847 1.568755 0.000000 3.723975 7.103406 4.416771 2.509840 3.690240 6.487753 2.351540 6.302820 5.978821 6.963243 0.000000 3.729866 7.589091 4.194860 3.691051 2.509841 7.070589 2.351317 6.413131 5.907980 6.569992 1.552807 0.000000 3.704662 4.963231 4.066585 6.568369 4.416287 5.168203 4.840310 2.956534 2.599110 1.523448 7.158004 6.592526 0.000000 1.458881 4.420751 1.234409 3.713107 3.329253 3.454231 2.393205 2.516681 1.538333 2.554135 4.546901 4.435156 3.299390 0.000000 2.483006 5.609731 3.532877 1.244991 3.599373 4.975851 1.423711 4.883671 4.686947 5.845245 1.532622 2.470735 6.142001 3.383838 0.000000 2.494938 6.513122 3.129517 3.598193 1.247063 6.098556 1.420685 5.102812 4.561899 5.104630 2.467607 1.530696 5.062530 3.169930 2.416379 0.000000 4.751722 4.959268 5.391800 7.525293 5.646678 5.645060 5.975450 3.396675 3.529162 2.548821 8.301304 7.800533 1.420117 4.507273 7.215295 6.278464 0.000000 3.542623 5.733542 4.053349 6.410645 3.355368 5.977120 4.348837 3.800346 3.368124 2.566209 6.518995 5.720432 1.419724 3.443191 5.747695 4.215476 2.443652 0.000000 3.299582 1.399796 4.335362 4.483412 6.110129 1.260161 4.562375 1.380800 2.457264 3.746817 6.485061 6.908931 4.332709 3.274274 4.967847 5.789825 4.650878 5.150071 0.000000 5.499341 5.721779 6.431894 8.245929 6.008168 6.771382 6.592870 4.468842 4.758132 3.855248 8.823114 8.218570 2.464873 5.534102 7.853480 6.737609 1.413972 2.828143 5.668361 0.000000 4.489946 6.399843 5.355051 7.238027 3.927705 7.046125 5.158907 4.777602 4.634848 3.861954 7.166920 6.273824 2.458019 4.702708 6.525764 4.867622 2.818090 1.412485 6.079860 2.444211 0.000000 5.390644 6.400751 6.419394 8.118372 5.279300 7.403009 6.240108 5.065297 5.215012 4.371471 8.311829 7.536833 2.848147 5.617984 7.547368 6.126979 2.448264 2.453730 6.312650 1.413677 1.414609 0.000000 5.133748 1.502107 6.570381 5.321106 7.978768 2.799422 6.148606 3.652370 4.899034 6.115568 7.624442 8.361134 6.451472 5.527406 6.143891 7.476535 6.444845 7.192795 2.454157 7.174424 7.848818 7.846279 0.000000 5.138107 2.485137 6.851657 4.691857 7.867148 3.621515 5.867254 4.421939 5.596976 6.915698 6.966888 7.866072 7.134821 5.853944 5.601056 7.200987 7.256878 7.622408 3.340580 7.846227 8.180909 8.291296 1.514144 0.000000 4.455300 3.118589 6.108346 3.394604 7.101704 3.508031 4.915299 4.453611 5.360027 6.805048 5.722259 6.760576 7.120304 5.255981 4.407282 6.276496 7.509486 7.433187 3.464478 8.159213 8.084262 8.432124 2.545111 1.419502 0.000000 6.259552 3.541317 8.144079 5.718725 8.824288 5.010189 6.904285 5.599679 6.859345 8.088255 7.836497 8.752790 8.131469 7.114362 6.591868 8.165066 8.105434 8.555401 4.623107 8.506090 8.931531 8.912702 2.544636 1.416908 2.446762 0.000000 5.104327 4.419271 6.855387 3.436682 7.413302 4.835196 5.212907 5.637674 6.458963 7.886059 5.474367 6.662482 8.094215 6.103483 4.432306 6.464847 8.539594 8.206837 4.789974 9.063175 8.745603 9.163006 3.842105 2.454777 1.411107 2.822782 0.000000 6.745511 4.734386 8.724994 5.748497 9.086504 6.018399 7.127240 6.588748 7.755964 9.025147 7.663390 8.684821 9.006644 7.768956 6.614881 8.319381 9.078581 9.246317 5.690875 9.388238 9.546140 9.619323 3.846032 2.458155 2.828330 1.414032 2.447523 0.000000 6.239930 5.092007 8.152436 4.752835 8.431742 5.948047 6.367093 6.606161 7.583070 8.936159 6.556140 7.699965 8.990590 7.326685 5.642631 7.533830 9.276490 9.087203 5.761073 9.646199 9.459743 9.736576 4.353907 2.839777 2.450943 2.448533 1.415520 1.413944 0.000000 3.224613 3.916470 2.661213 5.015333 5.333938 2.477478 4.373226 2.079247 1.106528 2.180646 6.416220 6.485518 3.509765 2.091870 5.101213 5.261673 4.346570 4.373669 2.567306 5.665705 5.682139 6.233099 4.963281 5.781012 5.531962 7.123154 6.704526 8.073609 7.893484 0.000000 4.426660 4.830221 4.031506 6.920348 5.777511 4.356688 5.674650 2.825042 2.157086 1.104579 7.951988 7.635978 2.161446 3.446153 6.761717 6.186621 2.637599 3.445841 3.892661 4.041532 4.606040 4.848657 6.163418 7.165708 7.219987 8.331894 8.410779 9.390471 9.426843 2.364136 0.000000 3.790525 5.684401 2.801425 6.343359 4.431460 4.907189 4.730447 3.422106 2.173810 1.105112 6.881288 6.354239 2.181210 2.630415 5.921675 4.948289 3.374383 2.787075 4.582817 4.574685 4.156161 4.889605 7.013990 7.743706 7.480573 8.964543 8.494813 9.834901 9.624897 2.544165 1.782436 0.000000 4.369204 7.395384 5.411467 2.851942 4.384415 7.037220 3.080542 6.870661 6.738941 7.756291 1.103542 2.226341 7.824668 5.391507 2.154585 3.214024 8.870119 7.147891 6.965637 9.276076 7.641131 8.712427 7.800983 6.953779 5.702237 7.650217 5.199131 7.288955 6.111766 7.229593 8.741005 7.771272 0.000000 4.424209 7.710968 4.655729 2.832211 4.435159 6.799719 3.116782 6.902762 6.461408 7.494362 1.102720 2.229176 7.865353 5.001644 2.155179 3.253392 9.066631 7.299016 6.988316 9.690111 8.055931 9.233854 8.132698 7.491986 6.171569 8.416924 5.909734 8.231412 7.054893 6.736394 8.441970 7.316554 1.776576 0.000000 4.391439 8.363124 4.268817 4.380926 2.848904 7.605159 3.080709 7.014898 6.309243 6.870351 2.225119 1.103339 7.012196 4.792284 3.213006 2.149544 8.306501 6.133672 7.551263 8.791424 6.771666 8.106888 9.156067 8.741229 7.607319 9.699599 7.558076 9.668029 8.658221 6.785925 7.924424 6.481177 3.008774 2.411478 0.000000 4.417390 8.155559 5.149715 4.439795 2.835362 7.895182 3.115570 7.070159 6.677159 7.239813 2.230864 1.102890 7.052862 5.276289 3.260072 2.157326 8.179722 6.034858 7.612903 8.418272 6.349891 7.587182 8.939000 8.352380 7.292496 9.106018 7.063895 8.932289 7.952648 7.355857 8.327824 7.069319 2.415367 2.983361 1.776741 0.000000 2.904815 2.391195 4.266304 5.170576 5.110061 3.234231 4.298930 1.022209 2.150922 2.722214 6.541101 6.532330 2.607268 3.058396 5.194650 5.167011 2.790188 3.373220 2.080472 3.654253 4.110951 4.236174 3.883020 4.563455 4.731819 5.559971 5.822760 6.523258 6.638036 2.987965 3.093201 3.726994 7.015379 7.268091 7.215988 7.050120 0.000000 5.281286 4.755694 5.794289 7.918860 6.529499 5.416209 6.605146 3.391171 3.644586 2.744016 8.953077 8.579046 2.180079 4.895739 7.756260 7.064553 1.097309 3.438436 4.476855 2.177373 3.915364 3.440632 6.176076 7.179998 7.573098 8.042335 8.718295 9.138518 9.444768 4.245417 2.389200 3.659991 9.539921 9.662468 9.076632 9.035801 2.930622 0.000000 3.160723 6.105404 3.339944 5.911099 2.421803 6.019468 3.695288 4.083775 3.372686 2.792600 5.744481 4.839433 2.190953 2.991528 5.116944 3.360498 3.444802 1.095834 5.360996 3.923748 2.166897 3.438069 7.496181 7.813448 7.425967 8.818285 8.114277 9.415502 9.093446 4.308379 3.822527 2.665549 6.457359 6.462281 5.144424 5.215869 3.866738 4.355180 0.000000 6.434225 6.080448 7.436806 9.095475 7.074066 7.350944 7.569168 5.137095 5.593261 4.725912 9.791534 9.239566 3.454145 6.494569 8.780147 7.773065 2.177866 3.923885 6.210999 1.095762 3.439803 2.180961 7.460191 8.198050 8.675578 8.737585 9.601853 9.669491 10.072004 6.432657 4.723637 5.503276 10.194781 10.675215 9.848059 9.410822 4.290372 2.503341 5.019510 0.000000 4.839940 7.179836 5.718727 7.409501 3.639048 7.794250 5.222081 5.607344 5.404283 4.735326 6.978617 5.931469 3.445122 5.197455 6.562819 4.666489 3.913507 2.170759 6.865858 3.439547 1.095452 2.181834 8.580334 8.756759 8.545593 9.458526 9.058104 9.936090 9.747456 6.457043 5.567747 4.877238 7.393142 7.893415 6.404753 5.845616 4.968980 5.010787 2.480324 4.349469 0.000000 6.267845 7.183831 7.417323 8.888226 5.949745 8.364101 7.016332 6.041749 6.276047 5.467241 8.959571 8.139338 3.943917 6.621128 8.288021 6.814410 3.442583 3.446413 7.232123 2.181080 2.182337 1.095774 8.578940 8.942712 9.127240 9.430261 9.768040 10.064485 10.224542 7.306758 5.922956 5.965795 9.267067 9.928999 8.740383 8.055151 5.154787 4.346878 4.339687 2.515526 2.517397 0.000000 6.036396 2.068744 7.500906 6.385445 8.817756 3.687436 7.111211 4.295096 5.626725 6.679673 8.643324 9.331480 6.905132 6.414810 7.175002 8.395398 6.675193 7.726018 3.232848 7.305463 8.272572 8.085062 1.101398 2.178369 3.467226 2.649320 4.632369 4.060642 4.871869 5.709948 6.605278 7.651382 8.781276 9.192183 10.151615 9.859257 4.371035 6.299367 8.154585 7.429944 9.052628 8.748734 0.000000 5.357651 2.111803 6.437936 5.354899 8.267564 2.316336 6.349001 3.840764 4.877184 6.172569 7.765295 8.567706 6.756171 5.520382 6.264899 7.720073 6.859190 7.578409 2.484014 7.750570 8.389527 8.473898 1.104833 2.181681 2.837489 3.317434 4.182900 4.523869 4.871867 4.695102 6.141088 6.987391 8.035018 8.138930 9.269825 9.253352 4.322967 6.510452 7.798302 8.084780 9.146313 9.286163 1.812025 0.000000 3.767096 3.028940 5.153828 2.724467 6.497344 2.720071 4.252175 3.879884 4.571474 6.086954 5.182572 6.194334 6.577463 4.387030 3.770881 5.662203 7.119459 6.917389 2.909278 7.911306 7.725123 8.193519 2.761139 2.187623 1.095214 3.443881 2.169474 3.923481 3.438422 4.643456 6.522967 6.671681 5.356681 5.546762 6.946167 6.858036 4.350893 7.184879 6.815843 8.520271 8.206748 8.981539 3.831600 2.759931 0.000000 6.966401 3.755949 8.837360 6.716258 9.537971 5.484642 7.738048 5.954212 7.306423 8.421025 8.825035 9.662206 8.400360 7.750076 7.547711 8.975258 8.191014 8.925051 5.004946 8.528012 9.231175 9.046323 2.749839 2.179532 3.441631 1.097441 3.920188 2.178871 3.441886 7.567719 8.553037 9.369464 8.661016 9.437752 10.614644 9.997907 5.830524 8.030815 9.305423 8.623075 9.823219 9.515645 2.390269 3.578882 4.352968 0.000000 5.006835 5.138259 6.598968 2.810953 7.079783 5.181402 4.831753 6.003159 6.610764 8.058325 4.684246 6.000985 8.323489 6.011346 3.817914 6.019877 8.928847 8.311804 5.261404 9.483331 8.900026 9.471705 4.710068 3.440244 2.166174 3.917802 1.095133 3.445032 2.187496 6.837800 8.674053 8.541429 4.360989 5.016476 6.847418 6.420286 6.257233 9.186846 8.075887 10.116216 9.119999 10.095892 5.592341 4.921124 2.480366 5.015180 0.000000 7.729892 5.622828 9.771045 6.760429 9.966905 7.055120 8.089430 7.539034 8.753553 9.968021 8.551639 9.554012 9.859011 8.794522 7.583454 9.224569 9.838270 10.075486 6.676197 10.039088 10.267455 10.253437 4.721952 3.448982 3.924305 2.178725 3.442319 1.095979 2.180765 9.103393 10.316633 10.808120 8.090432 9.142700 10.564303 9.717869 7.392974 9.895812 10.292894 10.239437 10.629977 10.609573 4.743074 5.436588 5.019460 2.506592 4.354888 0.000000 6.935840 6.154152 8.850170 5.209025 8.887437 6.949136 6.872508 7.567410 8.481471 9.826027 6.720754 7.913716 9.834602 8.093363 6.028818 7.936487 10.162690 9.816643 6.783425 10.466375 10.126218 10.450087 5.450120 3.935995 3.444360 3.442187 2.183229 2.180001 1.096219 8.819422 10.376837 10.468293 6.118545 7.186411 8.873761 8.066434 7.573824 10.395779 9.766538 10.908870 10.316859 10.879994 5.948071 5.947413 4.342262 4.347337 2.525807 2.512574 0.000000 0.1901215 0.1245499 0.0939123 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= 314 314 314 314 314 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 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= 23005 NPrTT= 119010 LenC2= 19093 LenP2D= 57670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 9.79D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 314 314 314 314 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1370.64644381663 -1369.23816031834 1.408283498284 -1370.51850078850 -1.280340470158 -1371.22165678425 -0.703155995744 -1371.17124001711 0.050416767139 -1371.30939523942 -0.138155222314 -1371.32446113797 -0.015065898549 -1371.32688368052 -0.002422542548 -1371.32705917005 -0.000175489532 -1371.32712776249 -0.000068592441 -1371.32703553778 0.000092224707 -1371.32703869425 -0.000003156463 -1371.32703902619 -0.000000331940 -1371.32704267163 -0.000003645446 -1371.32704291437 -0.000000242741 -1371.32704291878 -0.000000004405 -1371.32704291929 -0.000000000507 -1371.32704291950 -0.000000000211 -1371.32704291943 0.000000000068 -1371.32704292 19 1.366977427986e+03 -8.591357657948e+03 3.159120749804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 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. 5.03853855e-01 4.28883353e-01 -1.54419670e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017050575 0.015272032 -0.030912345 0.009951056 0.002883624 -0.029628030 0.023727607 0.003889354 0.003571112 -0.029486243 0.017514140 0.028315799 -0.008975275 -0.040048632 -0.010851254 -0.006880122 -0.006590922 0.048918189 -0.029858926 -0.018032033 0.010753931 -0.013512741 0.005967344 -0.010298973 -0.008248005 0.005629291 -0.003689360 0.009473749 -0.015876938 0.004737152 0.010183181 0.001683519 -0.009275260 0.006720890 0.011719412 -0.002594872 -0.002376222 0.006108796 0.017889348 -0.006220912 -0.025300293 0.042707550 0.022599835 0.035007654 -0.000364927 0.035092803 -0.000159337 -0.023967782 -0.010961524 -0.002650660 -0.002618315 0.010844821 -0.000537654 -0.001611521 0.029434927 0.000767524 -0.023072684 -0.009267170 -0.003996649 -0.005965736 0.009715103 -0.000770239 -0.004299355 0.003121344 -0.005093751 -0.011326621 -0.026649849 0.001681167 0.008815326 0.011874424 -0.003035741 0.011859184 0.000595275 0.010118266 0.001363798 -0.001498076 -0.009702699 -0.001838042 -0.001971252 0.011381727 -0.002767357 -0.004129664 -0.009604484 -0.005919834 -0.007833897 0.002288215 -0.009986927 0.000802901 0.001096313 0.007066805 -0.006452745 0.003843463 0.003381289 0.004508005 0.003383652 0.003685926 -0.001153426 0.007124486 0.001147671 0.000545546 0.005393801 0.004562892 0.004176056 -0.005172176 -0.002347631 0.002456860 -0.003590417 -0.005820696 -0.001945361 0.000008764 -0.004426063 -0.004990450 0.000309530 0.004482013 0.003899775 0.002800636 0.004831944 -0.005207811 -0.002784987 -0.003399311 0.005340958 0.000905898 -0.002554811 0.000977517 -0.002665109 -0.006193352 0.000214530 -0.004789702 0.004572510 0.001153920 0.003025733 0.005624994 0.003465578 0.003731045 0.004467673 0.002388416 -0.005585959 0.003103715 -0.001556187 0.006225001 -0.001660462 -0.002753304 -0.004976320 -0.003353461 -0.004285340 0.001204314 -0.005113840 0.048918189 0.012502199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1371.36352496416 -1371.36353454863 -0.000009584476 -1371.36353449189 0.000000056742 -1371.36353458278 -0.000000090887 -1371.36353459355 -0.000000010776 -1371.36353459648 -0.000000002923 -1371.36353459658 -0.000000000100 -1371.36353459657 0.000000000004 -1371.36353460 8 1.364934921526e+03 -8.682030012557e+03 3.206168255771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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31.504014 41.484066 41.505126 41.525703 41.529808 41.534262 41.554461 29.115510 29.116145 29.116124 29.116697 29.116517 29.117483 22.044760 22.044665 15.955543 15.957229 15.957249 15.958666 15.957809 15.957795 15.956183 15.955719 15.956217 15.955448 15.955219 15.955629 15.956173 15.955297 15.955689 15.954095 15.955147 15.956010 15.956285 15.955491 15.954196 2.396371 2.487840 2.523913 2.667961 2.817873 2.741999 2.107409 2.085070 1.494741 1.502157 1.673527 1.585465 1.607000 1.674292 1.614238 1.637447 1.822336 1.681029 1.765566 1.593612 1.698738 1.658283 1.457183 1.438028 1.479643 1.535685 1.536921 1.600808 1.498489 1.467838 1.148045 1.119608 1.914030 1.593418 1.583715 1.457744 1.974292 1.402981 1.615353 1.431581 1.411536 1.627272 1.325824 1.556418 1.933664 2.185278 1.680348 1.349484 1.398723 1.513301 1.791268 1.394187 1.460986 1.560732 1.395074 1.624062 1.135430 1.211082 2.256172 1.578096 1.463714 1.561591 1.648696 1.444825 2.358768 2.256296 2.350737 2.257893 2.252244 2.077175 1.307863 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57.383010 57.381748 80.074373 80.073366 105.844360 105.843569 105.841479 105.844453 105.843625 105.844515 1.364934921526D+03 PT67610.800S 2017-07-30T12:44:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.170645 -0.260536 -0.195809 -0.161069 -0.151079 -0.263945 -0.064983 -0.393789 -0.221956 -0.595689 -0.515458 -0.520864 0.464841 0.249730 0.176270 0.185558 -0.418920 -0.400109 0.270222 -0.236943 -0.203976 -0.251789 -0.427692 0.483537 -0.400971 -0.402805 -0.230617 -0.230723 -0.237018 0.317000 0.256231 0.250281 0.273388 0.279583 0.278845 0.273271 0.361741 0.246005 0.253813 0.229736 0.232304 0.232311 0.226706 0.230223 0.243352 0.240160 0.233720 0.232984 0.235569 0.00000 -18.74626 -14.12107 -14.03509 -10.05798 -10.04692 -10.04586 -10.04495 -9.98255 -9.95055 -9.94847 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1.17459 0.81411 0.80115 0.22056 0.80042 0.91174 0.75603 0.08785 0.05874 0.12981 1.17440 0.81405 0.75174 0.55438 0.82378 0.87187 0.91413 0.23540 0.11748 0.17473 1.17439 0.81396 0.75361 0.57584 0.81908 0.89968 0.89317 0.20835 0.19505 0.03612 1.17451 0.81431 0.80206 0.13303 0.83544 0.81731 0.81988 0.06861 0.11703 0.11774 1.17442 0.81415 0.75564 0.52184 0.82122 0.88667 0.89509 0.18272 0.17970 -0.00303 1.17442 0.81412 0.75683 0.52641 0.81841 0.86939 0.91474 0.18537 0.05263 0.12469 1.17443 0.81417 0.75543 0.53992 0.81207 0.87461 0.91437 0.14323 0.08817 0.12666 1.17440 0.81406 0.74205 0.71631 0.73977 0.89241 0.96213 0.11123 0.16754 0.15746 1.17439 0.81403 0.75876 0.36658 0.87694 0.87014 0.84171 -0.08634 -0.11655 -0.00650 1.17440 0.81397 0.75452 0.57674 0.88617 0.86333 0.85976 0.18356 0.06480 0.17775 1.17441 0.81406 0.75350 0.54644 0.87245 0.89055 0.84442 0.17580 0.20770 0.15296 1.17442 0.81410 0.75681 0.52830 0.87142 0.89164 0.84030 0.10275 0.16938 0.08567 1.17442 0.81416 0.75561 0.51806 0.87759 0.87244 0.85396 0.16272 0.03100 0.16181 1.17443 0.81416 0.75571 0.53178 0.86178 0.88225 0.85565 0.06323 0.12646 0.17860 0.50265 0.18855 0.51210 0.25534 0.50876 0.23671 0.50598 0.22283 0.50587 0.22152 0.50546 0.22044 0.50620 0.22316 0.48264 0.15653 0.51590 0.24235 0.51089 0.21847 0.51586 0.25556 0.51527 0.24787 0.51568 0.25433 0.51588 0.26103 0.50563 0.24109 0.51103 0.21370 0.51641 0.25467 0.51451 0.24238 0.51639 0.25972 0.51628 0.25893 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.184348 -0.288286 -0.179090 -0.181141 -0.199183 -0.293587 -0.127259 -0.382338 -0.193909 -0.600905 -0.500348 -0.502429 0.448355 0.266865 0.215202 0.244980 -0.431965 -0.369250 0.300088 -0.228425 -0.237002 -0.243045 -0.477350 0.506831 -0.354984 -0.432285 -0.234785 -0.221770 -0.244051 0.308797 0.232562 0.254523 0.271188 0.272611 0.274101 0.270635 0.360831 0.241750 0.270643 0.228581 0.236854 0.229985 0.223093 0.253278 0.275267 0.228922 0.243114 0.223886 0.224789 0.00000 4.79318560e-01 1.21095788e-01 -1.36089225e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2183 0.3078 -3.4590 3.6802 -165.4970 -145.4464 -163.3441 16.6722 -0.8956 -16.9405 -7.4012 12.6494 -5.2483 16.6722 -0.8956 -16.9405 -60.9038 49.3962 -32.2845 53.9333 31.7316 -30.7775 27.9418 0.3344 -56.4492 -3.1756 -7847.0240 -5769.9900 -2067.5827 1196.5720 290.6011 1208.0430 299.4996 170.7098 303.1099 -2353.2861 -1596.4656 -1206.1144 -20.4354 0.6224 252.7828 0 -1371.3635346 7.853E-9 1.886E-5 -5.5025816,9.4045443,-3.9019627,12.3953875,-0.6658309,-12.5948816 C01 [X(C21H20N2O6)] 0.4793186 0.1210958 -1.3608923 @ 0.000037270 0.000031613 0.000004211 -0.000069145 0.000041051 0.000000534 -0.000022807 -0.000011980 -0.000003586 -0.000015679 -0.000015588 -0.000025586 0.000008148 0.000008827 0.000018601 0.000003688 -0.000026140 -0.000030649 0.000016604 -0.000016710 0.000050977 -0.000034963 0.000060615 -0.000023859 0.000053733 -0.000003605 -0.000007837 -0.000000792 -0.000009561 0.000008527 -0.000017262 -0.000022887 -0.000017547 0.000024344 0.000007082 0.000062640 -0.000009340 -0.000016601 0.000006692 -0.000008973 0.000008637 -0.000009059 0.000031134 0.000023752 0.000021267 -0.000054039 -0.000018668 -0.000051130 0.000010533 0.000011977 -0.000001022 -0.000004043 -0.000005315 -0.000011681 0.000026513 -0.000006995 0.000045322 0.000009122 0.000003776 -0.000009264 0.000003431 0.000008924 0.000000993 -0.000000213 -0.000001592 0.000000139 0.000028321 -0.000053854 -0.000032815 0.000006994 0.000006768 0.000005543 -0.000009762 0.000004637 -0.000016932 -0.000005194 0.000006537 0.000008393 0.000013999 -0.000021290 0.000010546 0.000018635 -0.000008313 -0.000014733 -0.000016318 0.000013829 0.000000781 -0.000017485 -0.000011282 0.000007258 -0.000001217 0.000001627 -0.000000860 -0.000008478 -0.000004929 -0.000001074 0.000007426 0.000014214 0.000004437 0.000000643 -0.000014366 0.000014655 -0.000000297 0.000011974 -0.000013276 -0.000007812 -0.000008194 0.000002388 0.000000763 -0.000014577 0.000016619 0.000002882 -0.000005620 -0.000007345 -0.000001159 -0.000001844 0.000003946 0.000002092 0.000003933 -0.000003591 -0.000002510 0.000001991 0.000002717 0.000000619 0.000002976 0.000002683 -0.000000152 0.000000953 -0.000001480 -0.000002341 0.000004234 -0.000002337 -0.000003107 0.000006102 0.000003067 0.000001154 0.000006005 -0.000009584 -0.000001136 0.000003795 -0.000003458 0.000002106 0.000005199 -0.000002599 0.000004074 -0.000001116 -0.000001632 376.2344999999997 AuxInfo=1/0/N:22,29,20,21,27,28,17,18,25,26,11,12,10,23,13,24,9,15,16,14,19,8,7,4,5,3,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:49OOO1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s8;s9;;s11;s10;s1s3s9;s4s7s11;s5s7s12;s13;s13;s2s6s8;s17;s18;s20s21;s2;s23;s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s12;s12;s8;s17;s18;s20;s21;s22;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000102997 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H20N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.2344999999997 0 1 AuxInfo=1/0/N:22,29,20,21,27,28,17,18,25,26,11,12,10,23,13,24,9,15,16,14,19,8,7,4,5,3,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:49OOO1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s8;s9;;s11;s10;s1s3s9;s4s7s11;s5s7s12;s13;s13;s2s6s8;s17;s18;s20s21;s2;s23;s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s12;s12;s8;s17;s18;s20;s21;s22;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19813.inp" -scrdir="/scratch/" chk=000102997-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 000102997 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000060 0.070501 0.024741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.586642e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2739.5632672447 330 776 330 104 104 IExCor= 1009 DFT=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 0 376.2344999999997 AuxInfo=1/0/N:22,29,20,21,27,28,17,18,25,26,11,12,10,23,13,24,9,15,16,14,19,8,7,4,5,3,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:49OOO1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s8;s9;;s11;s10;s1s3s9;s4s7s11;s5s7s12;s13;s13;s2s6s8;s17;s18;s20s21;s2;s23;s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s12;s12;s8;s17;s18;s20;s21;s22;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.085864 0.000000 2.364715 5.562586 0.000000 2.897091 5.049185 4.007678 0.000000 2.915089 6.840573 3.300245 4.717286 0.000000 3.731296 2.365551 4.254541 4.323113 6.555233 0.000000 1.425885 5.289736 2.675404 2.375939 2.372579 4.804609 0.000000 2.686477 2.272724 3.678127 4.747400 5.175057 2.341758 4.100001 0.000000 2.465329 3.644868 2.482551 4.767069 4.526188 2.843331 3.749907 1.452698 0.000000 3.494186 4.731450 3.175910 6.136128 4.673415 4.269558 4.676689 2.504848 1.568755 0.000000 3.723975 7.103406 4.416772 2.509840 3.690240 6.487753 2.351540 6.302820 5.978821 6.963243 0.000000 3.729866 7.589092 4.194860 3.691052 2.509841 7.070589 2.351316 6.413132 5.907980 6.569991 1.552807 0.000000 3.704661 4.963231 4.066584 6.568368 4.416286 5.168203 4.840310 2.956535 2.599110 1.523447 7.158003 6.592525 0.000000 1.458881 4.420751 1.234409 3.713106 3.329253 3.454231 2.393205 2.516681 1.538333 2.554135 4.546900 4.435156 3.299390 0.000000 2.483007 5.609731 3.532877 1.244991 3.599373 4.975851 1.423711 4.883671 4.686946 5.845245 1.532622 2.470735 6.142001 3.383838 0.000000 2.494937 6.513122 3.129517 3.598193 1.247063 6.098556 1.420684 5.102811 4.561899 5.104630 2.467607 1.530696 5.062530 3.169929 2.416379 0.000000 4.751721 4.959268 5.391799 7.525292 5.646678 5.645060 5.975450 3.396675 3.529162 2.548821 8.301304 7.800533 1.420118 4.507273 7.215295 6.278464 0.000000 3.542623 5.733542 4.053349 6.410645 3.355368 5.977120 4.348837 3.800347 3.368124 2.566209 6.518995 5.720433 1.419724 3.443191 5.747695 4.215476 2.443652 0.000000 3.299582 1.399797 4.335361 4.483412 6.110129 1.260161 4.562375 1.380799 2.457263 3.746817 6.485061 6.908932 4.332708 3.274273 4.967847 5.789825 4.650878 5.150071 0.000000 5.499340 5.721779 6.431893 8.245928 6.008167 6.771382 6.592869 4.468842 4.758132 3.855248 8.823113 8.218569 2.464873 5.534102 7.853479 6.737608 1.413971 2.828142 5.668361 0.000000 4.489946 6.399844 5.355051 7.238027 3.927705 7.046125 5.158907 4.777602 4.634848 3.861954 7.166920 6.273825 2.458019 4.702708 6.525764 4.867622 2.818089 1.412485 6.079860 2.444210 0.000000 5.390643 6.400751 6.419394 8.118372 5.279300 7.403009 6.240107 5.065298 5.215012 4.371471 8.311829 7.536833 2.848147 5.617984 7.547369 6.126979 2.448264 2.453730 6.312650 1.413677 1.414609 0.000000 5.133749 1.502107 6.570381 5.321106 7.978768 2.799423 6.148607 3.652369 4.899034 6.115568 7.624442 8.361134 6.451472 5.527406 6.143892 7.476535 6.444845 7.192796 2.454158 7.174425 7.848819 7.846279 0.000000 5.138107 2.485137 6.851657 4.691857 7.867147 3.621516 5.867254 4.421939 5.596976 6.915699 6.966887 7.866072 7.134821 5.853943 5.601056 7.200986 7.256878 7.622409 3.340580 7.846227 8.180909 8.291295 1.514145 0.000000 4.455301 3.118589 6.108347 3.394604 7.101705 3.508031 4.915300 4.453611 5.360026 6.805049 5.722259 6.760577 7.120304 5.255981 4.407283 6.276496 7.509486 7.433188 3.464479 8.159213 8.084263 8.432124 2.545111 1.419501 0.000000 6.259553 3.541317 8.144079 5.718724 8.824289 5.010189 6.904285 5.599678 6.859345 8.088256 7.836497 8.752791 8.131469 7.114362 6.591868 8.165065 8.105434 8.555402 4.623107 8.506091 8.931531 8.912703 2.544636 1.416907 2.446761 0.000000 5.104328 4.419272 6.855387 3.436681 7.413302 4.835196 5.212907 5.637674 6.458962 7.886059 5.474367 6.662482 8.094215 6.103482 4.432306 6.464847 8.539594 8.206838 4.789975 9.063175 8.745603 9.163006 3.842106 2.454777 1.411107 2.822782 0.000000 6.745511 4.734386 8.724994 5.748497 9.086505 6.018400 7.127241 6.588748 7.755964 9.025147 7.663391 8.684821 9.006644 7.768956 6.614881 8.319381 9.078581 9.246317 5.690876 9.388238 9.546140 9.619324 3.846032 2.458155 2.828330 1.414032 2.447523 0.000000 6.239931 5.092007 8.152437 4.752835 8.431742 5.948047 6.367093 6.606161 7.583070 8.936160 6.556140 7.699965 8.990591 7.326685 5.642632 7.533830 9.276490 9.087204 5.761074 9.646200 9.459743 9.736576 4.353907 2.839777 2.450943 2.448534 1.415520 1.413944 0.000000 3.224614 3.916471 2.661213 5.015333 5.333938 2.477478 4.373226 2.079247 1.106529 2.180646 6.416220 6.485518 3.509765 2.091870 5.101213 5.261673 4.346571 4.373670 2.567306 5.665705 5.682139 6.233099 4.963281 5.781012 5.531962 7.123154 6.704527 8.073610 7.893485 0.000000 4.426660 4.830221 4.031506 6.920348 5.777512 4.356688 5.674650 2.825043 2.157086 1.104579 7.951988 7.635978 2.161447 3.446153 6.761718 6.186620 2.637599 3.445842 3.892661 4.041532 4.606040 4.848657 6.163419 7.165708 7.219987 8.331894 8.410780 9.390471 9.426844 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4.895740 7.756261 7.064553 1.097310 3.438437 4.476854 2.177373 3.915364 3.440632 6.176076 7.179999 7.573098 8.042336 8.718296 9.138518 9.444768 4.245418 2.389201 3.659992 9.539923 9.662468 9.076632 9.035802 2.930623 0.000000 3.160722 6.105404 3.339944 5.911099 2.421802 6.019468 3.695287 4.083775 3.372687 2.792600 5.744481 4.839433 2.190953 2.991528 5.116944 3.360497 3.444802 1.095834 5.360996 3.923748 2.166897 3.438069 7.496182 7.813447 7.425968 8.818285 8.114277 9.415503 9.093446 4.308380 3.822527 2.665550 6.457359 6.462281 5.144424 5.215869 3.866738 4.355180 0.000000 6.434224 6.080448 7.436805 9.095474 7.074065 7.350944 7.569167 5.137095 5.593261 4.725911 9.791533 9.239565 3.454145 6.494568 8.780147 7.773064 2.177866 3.923884 6.210999 1.095762 3.439803 2.180960 7.460191 8.198049 8.675578 8.737585 9.601852 9.669491 10.072004 6.432657 4.723637 5.503276 10.194781 10.675214 9.848058 9.410822 4.290372 2.503341 5.019509 0.000000 4.839939 7.179836 5.718727 7.409501 3.639048 7.794250 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10.151614 9.859258 4.371035 6.299368 8.154586 7.429944 9.052628 8.748734 0.000000 5.357651 2.111802 6.437936 5.354899 8.267564 2.316336 6.349001 3.840763 4.877184 6.172569 7.765295 8.567706 6.756170 5.520382 6.264899 7.720072 6.859190 7.578409 2.484014 7.750570 8.389527 8.473897 1.104832 2.181681 2.837489 3.317434 4.182900 4.523869 4.871867 4.695102 6.141088 6.987391 8.035018 8.138929 9.269825 9.253352 4.322966 6.510452 7.798302 8.084779 9.146312 9.286163 1.812025 0.000000 3.767097 3.028940 5.153828 2.724467 6.497344 2.720071 4.252175 3.879883 4.571474 6.086955 5.182572 6.194334 6.577463 4.387029 3.770881 5.662203 7.119459 6.917390 2.909279 7.911306 7.725123 8.193519 2.761140 2.187623 1.095214 3.443881 2.169474 3.923481 3.438422 4.643457 6.522968 6.671681 5.356681 5.546761 6.946167 6.858036 4.350893 7.184880 6.815843 8.520271 8.206748 8.981539 3.831601 2.759931 0.000000 6.966401 3.755949 8.837360 6.716258 9.537971 5.484643 7.738049 5.954211 7.306423 8.421025 8.825035 9.662207 8.400360 7.750075 7.547712 8.975257 8.191014 8.925051 5.004946 8.528012 9.231176 9.046323 2.749839 2.179533 3.441631 1.097442 3.920188 2.178871 3.441886 7.567719 8.553038 9.369465 8.661016 9.437752 10.614643 9.997907 5.830524 8.030816 9.305424 8.623075 9.823219 9.515645 2.390268 3.578882 4.352968 0.000000 5.006836 5.138259 6.598969 2.810954 7.079784 5.181402 4.831754 6.003159 6.610764 8.058326 4.684247 6.000986 8.323489 6.011346 3.817914 6.019877 8.928847 8.311805 5.261405 9.483331 8.900027 9.471706 4.710068 3.440244 2.166175 3.917802 1.095133 3.445032 2.187496 6.837800 8.674054 8.541430 4.360990 5.016476 6.847418 6.420286 6.257233 9.186847 8.075887 10.116216 9.119999 10.095892 5.592341 4.921124 2.480366 5.015180 0.000000 7.729892 5.622828 9.771045 6.760429 9.966905 7.055120 8.089431 7.539033 8.753553 9.968021 8.551639 9.554013 9.859011 8.794522 7.583455 9.224568 9.838270 10.075486 6.676197 10.039088 10.267454 10.253437 4.721952 3.448982 3.924305 2.178725 3.442319 1.095979 2.180765 9.103393 10.316633 10.808120 8.090432 9.142700 10.564303 9.717869 7.392973 9.895812 10.292893 10.239437 10.629976 10.609572 4.743073 5.436588 5.019459 2.506592 4.354888 0.000000 6.935841 6.154152 8.850170 5.209026 8.887437 6.949136 6.872508 7.567409 8.481471 9.826028 6.720754 7.913716 9.834602 8.093363 6.028818 7.936487 10.162690 9.816644 6.783425 10.466374 10.126218 10.450087 5.450120 3.935994 3.444360 3.442186 2.183229 2.180001 1.096219 8.819423 10.376837 10.468294 6.118545 7.186410 8.873760 8.066434 7.573824 10.395779 9.766537 10.908870 10.316858 10.879993 5.948071 5.947413 4.342262 4.347337 2.525807 2.512574 0.000000 C21H20N2O6 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 0 376.2344999999997 AuxInfo=1/0/N:22,29,20,21,27,28,17,18,25,26,11,12,10,23,13,24,9,15,16,14,19,8,7,4,5,3,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:49OOO1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s8;s9;;s11;s10;s1s3s9;s4s7s11;s5s7s12;s13;s13;s2s6s8;s17;s18;s20s21;s2;s23;s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s12;s12;s8;s17;s18;s20;s21;s22;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1901215 0.1245499 0.0939123 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= 23005 NPrTT= 119010 LenC2= 19093 LenP2D= 57670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 9.79D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 314 314 314 314 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1370.72577722729 -1369.18689382584 1.538883401450 -1370.46380926177 -1.276915435925 -1371.26889955973 -0.805090297959 -1371.28301089362 -0.014111333893 -1371.35630298607 -0.073292092450 -1371.36244956939 -0.006146583324 -1371.36331472676 -0.000865157370 -1371.36343988731 -0.000125160548 -1371.36352455589 -0.000084668574 -1371.36352874621 -0.000004190320 -1371.36355268374 -0.000023937537 -1371.36355739732 -0.000004713573 -1371.36355427447 0.000003122850 -1371.36355945572 -0.000005181259 -1371.36355958984 -0.000000134119 -1371.36355959536 -0.000000005520 -1371.36355959549 -0.000000000130 -1371.36355959560 -0.000000000110 -1371.36355960 19 1.364934804662e+03 -8.682029659868e+03 3.206168028366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 402653184 MDV= 402429203 LenX= 402429203 LenY= 402319862 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= 402652360 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= 700000000 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= 2.35D-14 1.00D-09 XBig12= 4.38D+02 8.50D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 2.20D+02 4.07D+00. 147 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 6.33D-01 7.52D-02. 147 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 4.20D-04 1.43D-03. 117 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.04D-07 2.70D-05. 18 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 1.28D-11 2.61D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 2.95D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 726 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.002 3.987 273.425 5.384 1.323 219.070 428.533 -11.191 503.449 4.423 -16.441 442.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11557.500S 2017-07-30T13:33:31.000+02:00 -18.87074 -18.80043 -18.79693 -18.78383 -18.78276 -18.74626 -14.12107 -14.03511 -10.05798 -10.04693 -10.04586 -10.04495 -9.98256 -9.95054 -9.94848 -9.94821 -9.92642 -9.92282 -9.91166 -9.91136 -9.91019 -9.90912 -9.90813 -9.90454 -9.90204 -9.90134 -9.90071 -9.89604 -9.89297 -1.07339 -1.00605 -1.00434 -0.98860 -0.97862 -0.92487 -0.87673 -0.86340 -0.78379 -0.77099 -0.74945 -0.73296 -0.69799 -0.68191 -0.67720 -0.66666 -0.66545 -0.63070 -0.62687 -0.59816 -0.58824 -0.55784 -0.54911 -0.53901 -0.53056 -0.52313 -0.50666 -0.49161 -0.47808 -0.46919 -0.46335 -0.45489 -0.44778 -0.43852 -0.43589 -0.42205 -0.42049 -0.41630 -0.40969 -0.40761 -0.40124 -0.40014 -0.39701 -0.38775 -0.38499 -0.38408 -0.38213 -0.37669 -0.37292 -0.36517 -0.36434 -0.35986 -0.35570 -0.35153 -0.34431 -0.32740 -0.32322 -0.32131 -0.30891 -0.30375 -0.30237 -0.30007 -0.29977 -0.28942 -0.28090 -0.26551 -0.25951 -0.24644 -0.23624 -0.23537 -0.22979 -0.22676 -0.22229 -0.21869 -0.21470 -0.08922 -0.08145 -0.04422 -0.04215 -0.04188 -0.03907 -0.03096 -0.02923 -0.00805 0.05319 0.06255 0.07183 0.07312 0.07649 0.08855 0.09630 0.10115 0.10235 0.10448 0.10851 0.11352 0.11856 0.12026 0.12677 0.13096 0.13210 0.13426 0.13809 0.14007 0.14089 0.14419 0.14878 0.15490 0.16101 0.16900 0.17059 0.17214 0.18412 0.18769 0.19632 0.19981 0.20551 0.21482 0.22098 0.22446 0.22640 0.23004 0.23116 0.23487 0.24542 0.25102 0.25523 0.25923 0.26540 0.26911 0.27366 0.28064 0.28432 0.28517 0.28782 0.29680 0.30073 0.30381 0.30981 0.31723 0.31956 0.32240 0.32885 0.33450 0.33867 0.34488 0.34657 0.35040 0.35115 0.35603 0.36104 0.36503 0.36614 0.36865 0.37683 0.38078 0.38551 0.38795 0.39201 0.39544 0.40016 0.40269 0.40508 0.40971 0.41694 0.42109 0.42551 0.42655 0.43199 0.44027 0.44151 0.45237 0.45458 0.46387 0.47110 0.47350 0.48104 0.48674 0.49541 0.49712 0.50455 0.51314 0.52076 0.52833 0.53404 0.54465 0.55249 0.56194 0.57776 0.59101 0.60393 0.60989 0.61441 0.62121 0.62798 0.63397 0.64597 0.64999 0.66027 0.67277 0.67682 0.68196 0.68982 0.71127 0.71556 0.72018 0.72988 0.73526 0.74986 0.75418 0.77497 0.79012 0.79326 0.81137 0.81702 0.82408 0.82946 0.83851 0.85820 0.87048 0.87204 0.88385 0.90145 0.90730 0.91158 0.91845 0.92689 0.92784 0.94464 0.94730 0.95416 0.95981 0.97260 0.97851 0.98644 1.01025 1.01935 1.02838 1.02941 1.05057 1.06339 1.07549 1.08671 1.10641 1.10889 1.11934 1.12883 1.13761 1.15358 1.15912 1.16209 1.20032 1.20547 1.23931 1.26039 1.28271 1.29047 1.30947 1.34726 1.36060 1.38085 1.40305 1.41557 1.48755 1.51075 1.54070 1.65124 1.68523 1.70358 1.72380 1.73507 1.76076 22.29633 22.31524 22.32079 22.37896 22.40730 22.42165 22.52940 22.53523 22.54361 22.55912 22.57292 22.59617 22.61179 22.62165 22.64107 22.66486 22.67271 22.68060 22.68975 22.77992 22.78662 31.39923 31.50400 41.48406 41.50512 41.52570 41.52980 41.53425 41.55446 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.184299 -0.288300 -0.179073 -0.181132 -0.199033 -0.293591 -0.127363 -0.382396 -0.193856 -0.601223 -0.500295 -0.502525 0.448503 0.266906 0.215325 0.244814 -0.432075 -0.369389 0.300091 -0.228349 -0.237033 -0.243076 -0.477290 0.506900 -0.355038 -0.432298 -0.234728 -0.221732 -0.244066 0.308794 0.232604 0.254593 0.271173 0.272608 0.274121 0.270655 0.360877 0.241797 0.270736 0.228564 0.236880 0.229993 0.223089 0.253250 0.275267 0.228938 0.243050 0.223858 0.224773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.184299 -0.288300 -0.179073 -0.181132 -0.199033 -0.293591 -0.127363 -0.021518 0.114939 -0.114026 0.043485 0.042251 0.448503 0.266906 0.215325 0.244814 -0.190279 -0.098653 0.300091 0.000215 -0.000153 -0.013083 -0.000951 0.506900 -0.079770 -0.203360 0.008323 0.002126 -0.019293 0.00000 -3.42249032e-01 6.82816196e-01 1.23017735e+00 2.58001745e+02 3.98722835e+00 2.73425209e+02 5.38402603e+00 1.32329655e+00 2.19069873e+02 -6.7883 -0.0009 -0.0007 -0.0005 1.5128 4.6937 15.2915 16.8664 29.5500 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 15.2475 16.5809 29.4623 34.1139 42.4905 45.4238 49.0242 57.5113 61.4121 68.2237 72.2554 83.1343 89.6639 119.9815 127.7731 154.3931 168.4712 191.9891 218.6943 249.5513 278.0647 296.1749 310.1737 324.6139 357.1281 371.3214 403.5310 405.9831 411.5799 422.3040 481.2461 486.5417 513.1119 534.4538 544.6793 553.1544 555.8286 580.2784 588.0407 598.2249 615.5608 617.1022 624.1266 633.5183 654.1667 691.1252 701.3133 707.7853 711.6569 736.8762 754.1198 755.4344 764.2788 811.1958 812.1301 818.7092 859.0248 862.5608 866.3348 921.0673 928.2628 934.0559 966.9781 977.7425 981.2703 983.5495 988.4165 989.6476 990.9707 1001.6216 1003.2623 1006.2469 1007.9367 1017.4812 1025.2828 1026.7211 1029.5480 1060.8225 1092.7346 1094.7282 1145.5060 1148.0051 1165.0245 1171.2283 1173.5998 1187.8461 1190.9851 1195.3751 1209.2197 1210.1484 1219.8419 1228.7005 1232.6074 1241.2550 1250.0443 1293.6586 1295.4532 1325.0977 1329.9678 1339.0936 1342.9989 1355.6485 1382.9392 1386.3217 1437.4433 1440.4641 1441.2911 1453.1882 1461.2712 1467.5238 1475.6311 1483.8119 1485.4247 1592.0252 1594.0978 1612.7767 1614.3620 1646.0155 1659.0527 1689.5887 1722.9297 3012.0670 3024.5161 3027.3074 3030.0100 3038.6242 3073.7941 3085.3222 3102.0537 3102.5187 3114.9083 3117.4831 3127.7392 3129.8997 3140.4165 3145.0078 3150.7879 3153.3663 3165.8685 3168.2234 3546.6866 6.0437 5.6300 5.0236 5.3846 6.2034 4.8950 5.8006 6.5884 4.6371 6.9911 5.9435 3.8068 2.8511 9.8289 6.2374 5.9525 5.3468 5.6376 5.7922 6.2883 6.4422 11.6220 8.3300 3.0761 2.7956 4.2445 2.8340 2.8502 4.7714 3.4771 4.1661 5.0553 4.5089 3.5950 3.9092 3.0778 4.6934 4.5277 1.8869 5.6442 5.3189 6.2069 2.9277 6.2422 4.6350 5.6843 4.3742 2.4409 1.9282 3.3064 2.1573 3.7658 3.8355 3.4630 3.3517 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