Gaussian 09 GINC-KIMIK2033 CBGUSER 000146631 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.20979999999975 0 1 AuxInfo=1/0/N:14,25,26,27,19,18,15,16,9,24,12,11,8,13,17,20,21,22,23,10,2,5,6,7,3,4,1/E:(2,3)(5,6)(17,18)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s9;s8;s8;s1s11;s10;s11;s13;s3s15;s12;s12;s4s16s17;s5s19;s6s18;s7s21s22;s3s4;s5;s6;s7;s8;s9;s9;s14;s14;s14;s15;s16;s18;s19;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4149.inp" -scrdir="/scratch/" chk=000146631.chk nprocshared=4 mem=7GB #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 000146631 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 21 22 24 24 25 25 25 26 26 26 27 27 27 10 13 10 38 17 24 20 24 21 25 22 26 23 27 9 11 12 28 10 29 30 14 13 15 18 19 16 31 32 33 17 34 20 35 20 22 36 21 37 23 23 39 40 41 42 43 44 45 46 47 48 49 1.4354 1.3721 1.4295 0.9718 1.3611 1.4422 1.3607 1.4422 1.3625 1.4262 1.3623 1.4262 1.3635 1.4257 1.5398 1.5188 1.522 1.0998 1.5312 1.0977 1.098 1.5298 1.4143 1.4075 1.3909 1.3912 1.4007 1.0951 1.0963 1.0953 1.3804 1.085 1.3779 1.0849 1.3732 1.3949 1.0869 1.3948 1.0869 1.3949 1.3948 1.096 1.0961 1.0934 1.0946 1.0947 1.0947 1.0946 1.0934 1.0933 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 A90 A91 10 10 17 20 21 22 23 9 9 9 11 11 12 8 8 8 10 10 29 1 1 1 2 2 9 8 8 13 8 8 18 1 1 11 10 10 10 31 31 32 11 11 17 13 13 20 3 3 15 12 12 22 12 12 21 4 4 16 5 5 19 6 6 18 7 7 21 3 3 3 4 4 39 5 5 5 41 41 42 6 6 6 44 44 45 7 7 7 47 47 48 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 38 24 24 25 26 27 11 12 28 12 28 28 10 29 30 29 30 30 2 9 14 9 14 14 13 15 15 18 19 19 11 16 16 31 32 33 32 33 33 17 34 34 20 35 35 15 20 20 22 36 36 21 37 37 16 17 17 19 23 23 18 23 23 21 22 22 4 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.5719 108.3291 100.977 100.973 117.0219 117.0301 116.9818 110.5723 109.7088 107.3078 114.8947 105.4958 108.5001 110.5815 110.9118 108.9222 108.3596 110.7519 107.2656 111.7753 110.2751 106.9646 109.2657 108.6592 109.8545 120.4401 120.4905 119.0233 119.7064 119.7456 120.548 123.5871 115.268 121.141 111.3518 110.5106 111.3653 107.2503 109.2273 106.953 118.5021 121.4475 120.0492 117.8464 121.1832 120.9635 125.8644 112.3563 121.7793 119.7226 120.7006 119.5769 119.7287 121.0412 119.2275 125.9768 112.3957 121.6248 119.4111 120.5915 119.9974 119.428 120.5625 120.0095 120.0109 119.9952 119.9939 113.2962 108.6683 108.6918 108.6659 108.6933 108.7385 108.2641 110.6184 110.4989 108.6471 108.6661 110.0831 110.5016 110.625 108.262 110.0832 108.6616 108.644 108.2441 110.6201 110.625 108.6145 108.6157 110.0547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 38 38 38 24 24 17 17 17 24 24 20 20 20 25 25 21 21 21 26 26 22 22 22 27 27 23 23 23 11 11 11 12 12 12 28 28 28 9 9 12 12 28 28 9 9 11 11 28 28 8 8 8 29 29 29 30 30 30 1 1 1 2 2 2 9 9 9 8 8 15 15 8 8 13 13 8 8 19 19 8 8 18 18 1 1 11 11 11 11 34 34 13 13 35 35 3 3 15 15 12 12 36 36 12 12 37 37 5 5 19 19 6 6 18 18 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 10 10 10 13 13 10 10 10 17 17 24 24 24 20 20 24 24 24 21 21 25 25 25 22 22 26 26 26 23 23 27 27 27 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 2 9 14 11 16 1 9 14 15 20 4 39 40 16 17 3 39 40 19 23 41 42 43 18 23 44 45 46 21 22 47 48 49 10 29 30 10 29 30 10 29 30 13 15 13 15 13 15 18 19 18 19 18 19 1 2 14 1 2 14 1 2 14 31 32 33 31 32 33 31 32 33 1 16 1 16 17 34 17 34 22 36 22 36 21 37 21 37 20 35 20 35 3 20 3 20 4 17 4 17 4 16 4 16 6 23 6 23 5 23 5 23 7 22 7 22 7 21 7 21 72.024 -49.7348 -169.1563 19.0224 -161.686 82.8154 -154.8464 -34.9938 179.628 -0.3205 0.4261 121.3094 -120.5084 179.5553 0.1481 -0.3623 -121.2468 120.5714 89.9603 -89.9955 179.6851 60.7439 -61.4204 -90.0573 89.9983 61.4696 -60.7011 -179.6411 -89.938 89.99 -179.9876 61.1221 -61.093 -42.146 78.0965 -164.0723 -169.8842 -49.6417 68.1895 72.4272 -167.3303 -49.4991 12.5293 -169.9648 137.3693 -45.1248 -103.1804 74.3254 -116.9394 63.0683 117.7695 -62.2229 0.0034 -179.9889 62.2493 -60.9842 179.9018 -59.5088 177.2577 58.1437 -176.9065 59.86 -59.254 -178.131 -59.0402 59.6872 -57.3088 61.7819 -179.4907 62.1766 -178.7327 -60.0053 0.3398 -178.9117 -177.2023 3.5461 179.6784 0.0717 -2.7807 177.6125 -179.9907 0.0511 0.0017 -179.9566 179.9995 0.5969 0.0072 -179.3954 178.5702 -0.4769 -2.1193 178.8336 -179.2313 0.7127 0.3811 -179.6748 -179.3844 -0.0282 -0.3351 179.0211 0.119 -179.3176 -179.832 0.7315 -179.9529 -0.0081 0.0058 179.9506 -179.9656 -0.0095 -0.5521 179.4039 -0.1134 179.9586 179.931 0.0031 0.022 179.9499 -179.9222 0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 294 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= 21321 NPrTT= 109444 LenC2= 17817 LenP2D= 54545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.24D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00357 0.00404 0.00451 0.00571 0.00584 0.00891 0.00999 0.01095 0.01341 0.01390 0.01401 0.01625 0.01774 0.01955 0.01998 0.02157 0.02168 0.02174 0.02182 0.02191 0.02209 0.02240 0.02249 0.02302 0.02343 0.02361 0.02416 0.02900 0.03504 0.03714 0.03786 0.04493 0.05103 0.05594 0.05628 0.05680 0.06140 0.06357 0.07694 0.07975 0.09302 0.09810 0.10200 0.10234 0.10327 0.10727 0.10764 0.10820 0.10909 0.11627 0.11851 0.14195 0.14768 0.15569 0.15830 0.15861 0.15947 0.15973 0.15995 0.15998 0.16002 0.16003 0.16009 0.16023 0.16044 0.16061 0.16087 0.16138 0.16298 0.16401 0.18150 0.19752 0.21515 0.22453 0.23164 0.23455 0.23779 0.23961 0.24292 0.24531 0.24797 0.24924 0.25155 0.25303 0.25375 0.27195 0.27849 0.28185 0.28846 0.29573 0.30181 0.31161 0.33140 0.33747 0.33908 0.33927 0.34002 0.34055 0.34114 0.34169 0.34225 0.34231 0.34280 0.34292 0.34316 0.34383 0.34419 0.34431 0.34516 0.34635 0.35160 0.35173 0.35414 0.35424 0.36918 0.37060 0.38182 0.39331 0.39706 0.40382 0.41815 0.41930 0.42192 0.43598 0.44217 0.44925 0.45619 0.46924 0.47248 0.47560 0.47957 0.48546 0.48760 0.49425 0.49486 0.50337 0.52925 0.53013 0.54460 0.56245 RFO step: Lambda=-3.57208758D-08. 1 2 0.00075004 0.00000042 0.00000288 0.00000286 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 R52 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 A87 A88 A89 A90 A91 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 2.81199 2.67878 2.75744 1.87376 2.69508 2.80285 2.68242 2.81320 2.67482 2.80000 2.65836 2.79682 2.67994 2.80578 2.93466 2.89580 2.88864 2.09415 2.89765 2.08833 2.08498 2.88799 2.68613 2.69551 2.66955 2.67912 2.68797 2.08426 2.08863 2.08367 2.63041 2.06573 2.63011 2.06276 2.66659 2.67506 2.06964 2.65980 2.06883 2.69322 2.68662 2.09315 2.07927 2.08010 2.08719 2.09117 2.09245 2.08289 2.08000 2.08046 2.08764 2.08933 2.04301 1.89629 1.82329 1.82295 2.00607 2.04407 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-0.00009 -0.00006 -0.00012 -0.00010 -0.00006 -0.00013 -0.00015 -0.00011 -0.00018 -0.00026 -0.00026 -0.00026 -0.00026 -0.00026 -0.00026 -0.00024 -0.00024 -0.00024 -0.00008 -0.00015 0.00007 0.00000 0.00006 0.00008 -0.00009 -0.00007 -0.00021 -0.00016 0.00000 0.00005 0.00015 0.00020 -0.00006 -0.00001 0.00002 0.00001 0.00008 0.00007 -0.00040 0.00010 -0.00042 0.00009 0.00036 -0.00006 0.00037 -0.00006 0.00004 0.00040 -0.00038 -0.00002 0.00010 0.00008 0.00005 0.00002 -0.00004 0.00005 -0.00009 0.00000 -0.00004 0.00013 -0.00015 0.00003 0.00008 -0.00010 0.00009 -0.00009 2.81209 2.67872 2.75739 1.87376 2.69501 2.80288 2.68235 2.81322 2.67479 2.79995 2.65840 2.79675 2.67983 2.80561 2.93472 2.89576 2.88869 2.09416 2.89762 2.08832 2.08498 2.88800 2.68609 2.69556 2.66962 2.67907 2.68801 2.08426 2.08862 2.08367 2.63040 2.06573 2.63009 2.06277 2.66663 2.67498 2.06964 2.65986 2.06882 2.69318 2.68668 2.09311 2.07933 2.08010 2.08719 2.09119 2.09245 2.08291 2.08001 2.08046 2.08767 2.08934 2.04302 1.89628 1.82353 1.82318 2.00627 2.04395 1.97701 1.91365 1.92117 1.85984 1.99948 1.87733 1.88653 1.93633 1.92647 1.91518 1.89381 1.90362 1.88754 1.90419 1.92768 1.82039 1.85007 1.95490 2.00626 2.10123 2.10827 2.07277 2.09464 2.11316 2.07499 2.15209 1.99027 2.14076 1.91800 1.92315 1.93319 1.90182 1.90426 1.88276 2.06732 2.09865 2.11709 2.03561 2.10138 2.14619 2.23571 1.92219 2.12430 2.11613 2.11135 2.05564 2.10076 2.11753 2.06466 2.22909 1.92801 2.12549 2.06254 2.10923 2.10902 2.03854 2.15091 2.09083 2.11369 2.09644 2.07306 1.87813 1.90625 1.90432 1.89825 1.90055 1.97397 1.83864 1.93541 1.92001 1.93021 1.91710 1.92100 1.91941 1.93626 1.83215 1.92274 1.91640 1.93508 1.84218 1.92498 1.92014 1.92870 1.92204 1.92434 1.32390 -0.70301 -2.86774 0.20188 -2.95127 1.04170 3.11762 -0.96467 -3.00688 0.18233 -0.28710 1.77075 -2.34662 3.00382 -0.17470 0.28469 -1.77832 2.34665 2.08302 -1.13243 3.10754 1.01875 -1.11043 -2.27697 0.94687 1.10250 -1.02902 -3.12022 -1.22819 1.91512 3.12470 1.04116 -1.08537 -0.88103 1.21885 -2.98577 -3.09579 -0.99590 1.08266 1.14583 -3.03748 -0.95891 0.38543 -2.80270 2.55527 -0.63285 -1.63034 1.46472 -1.86949 1.24187 2.24784 -0.92399 0.15538 -3.01645 1.05951 -1.00086 3.11306 -1.05966 -3.12003 0.99389 -3.11210 1.11071 -1.05856 -3.04940 -0.95348 1.12842 -0.99238 1.10353 -3.09775 1.12055 -3.06672 -0.98482 -0.04101 3.11313 -3.13700 0.01713 -3.10434 0.05364 -0.00853 -3.13374 3.08074 -0.04797 -0.03128 3.12320 -3.09167 0.07369 0.02002 -3.09780 3.13900 0.00099 -0.01407 3.13111 -3.09121 -0.00218 0.03381 3.12284 3.10373 0.00284 -0.04155 3.14074 -0.00453 3.10271 -3.10207 0.00516 -3.06480 -0.00248 0.06430 3.12663 3.09267 0.02493 -0.07198 -3.13973 0.01927 -3.12402 3.08503 -0.05826 -0.03950 3.10377 -3.09649 0.04678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.003794 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.648183e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 21 22 24 24 25 25 25 26 26 26 27 27 27 10 13 10 38 17 24 20 24 21 25 22 26 23 27 9 11 12 28 10 29 30 14 13 15 18 19 16 31 32 33 17 34 20 35 20 22 36 21 37 23 23 39 40 41 42 43 44 45 46 47 48 49 1.488 1.4175 1.4592 0.9916 1.4262 1.4832 1.4195 1.4887 1.4155 1.4817 1.4067 1.48 1.4182 1.4848 1.553 1.5324 1.5286 1.1082 1.5334 1.1051 1.1033 1.5283 1.4214 1.4264 1.4127 1.4177 1.4224 1.1029 1.1053 1.1026 1.392 1.0931 1.3918 1.0916 1.4111 1.4156 1.0952 1.4075 1.0948 1.4252 1.4217 1.1076 1.1003 1.1007 1.1045 1.1066 1.1073 1.1022 1.1007 1.1009 1.1047 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A87 A88 A89 A90 A91 10 10 17 20 21 22 23 9 9 9 11 11 12 8 8 8 10 10 29 1 1 1 2 2 9 8 8 13 8 8 18 1 1 11 10 10 10 31 31 32 11 11 17 13 13 20 3 3 15 12 12 22 12 12 21 4 4 16 5 5 19 6 6 18 7 7 21 3 3 3 4 4 39 5 5 5 41 41 42 6 6 6 44 44 45 7 7 7 47 47 48 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 38 24 24 25 26 27 11 12 28 12 28 28 10 29 30 29 30 30 2 9 14 9 14 14 13 15 15 18 19 19 11 16 16 31 32 33 32 33 33 17 34 34 20 35 35 15 20 20 22 36 36 21 37 37 16 17 17 19 23 23 18 23 23 21 22 22 4 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.056 108.6492 104.4668 104.4472 114.9396 117.1167 113.2719 109.6419 110.083 106.5618 114.556 107.5619 108.0907 110.9434 110.3794 109.7334 108.5051 109.0715 108.1455 109.1028 110.448 104.3021 106.0025 112.0043 114.9493 120.391 120.7971 118.7598 120.0179 121.0737 118.8865 123.3053 114.033 122.6582 109.8927 110.1886 110.7654 108.9664 109.1059 107.8732 118.4483 120.2468 121.2981 116.6311 120.3999 122.9686 128.0962 110.1308 121.7155 121.2495 120.9738 117.7728 120.3635 121.3269 118.2961 127.7211 110.4636 121.7805 118.1808 120.8419 120.8398 116.7893 123.2521 119.7918 121.1023 120.1193 118.7783 107.6023 109.2236 109.1085 108.7644 108.8935 113.1015 105.3471 110.8855 110.0091 110.5921 109.8436 110.0687 109.9707 110.9399 104.9725 110.1654 109.8023 110.8755 105.5455 110.2886 110.0128 110.5121 110.1252 110.2611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 38 38 38 24 24 17 17 17 24 24 20 20 20 25 25 21 21 21 26 26 22 22 22 27 27 23 23 23 11 11 11 12 12 12 28 28 28 9 9 12 12 28 28 9 9 11 11 28 28 8 8 8 29 29 29 30 30 30 1 1 1 2 2 2 9 9 9 8 8 15 15 8 8 13 13 8 8 19 19 8 8 18 18 1 1 11 11 11 11 34 34 13 13 35 35 3 3 15 15 12 12 36 36 12 12 37 37 5 5 19 19 6 6 18 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 10 10 10 13 13 10 10 10 17 17 24 24 24 20 20 24 24 24 21 21 25 25 25 22 22 26 26 26 23 23 27 27 27 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 2 9 14 11 16 1 9 14 15 20 4 39 40 16 17 3 39 40 19 23 41 42 43 18 23 44 45 46 21 22 47 48 49 10 29 30 10 29 30 10 29 30 13 15 13 15 13 15 18 19 18 19 18 19 1 2 14 1 2 14 1 2 14 31 32 33 31 32 33 31 32 33 1 16 1 16 17 34 17 34 22 36 22 36 21 37 21 37 20 35 20 35 3 20 3 20 4 17 4 17 4 16 4 16 6 23 6 23 5 23 5 23 7 22 7 22 7 21 7 75.8585 -40.2771 -164.3076 11.5606 -169.1053 59.7106 178.6542 -55.2459 -172.2363 10.5181 -16.5622 101.3447 -134.5602 172.0606 -10.077 16.4234 -101.7801 134.5602 119.3039 -64.922 178.0798 58.404 -63.5894 -130.5029 54.2091 63.1911 -58.9347 -178.7551 -70.347 109.7617 179.0547 59.6743 -62.1678 -50.4847 69.8276 -171.0806 -177.3772 -57.0649 62.0269 65.6437 -174.044 -54.9521 22.0846 -160.5727 146.4123 -36.245 -93.4092 83.9336 -107.1577 71.1223 128.749 -52.971 8.8646 -172.8554 60.7109 -57.3418 178.3722 -60.7084 -178.7612 56.9529 -178.302 63.6453 -60.6407 -174.703 -54.6159 64.6684 -56.8444 63.2427 -177.4731 64.2165 -175.6964 -56.4122 -2.3446 178.3778 -179.7409 0.9815 -177.8691 3.0689 -0.4837 -179.5458 176.5256 -2.7394 -1.7919 178.9432 -177.1485 4.2108 1.1505 -177.4901 179.8504 0.0562 -0.8107 179.3951 -177.0905 -0.1309 1.9612 178.9209 177.8101 0.1662 -2.4015 179.9546 -0.2617 177.7493 -177.7137 0.2973 -175.6063 -0.1465 3.6814 179.1412 177.1996 1.4255 -4.1191 -179.8933 1.1063 -179.0009 176.7677 -3.3396 -2.2679 177.8383 -177.4208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.20979999999975 AuxInfo=1/0/N:14,25,26,27,19,18,15,16,9,24,12,11,8,13,17,20,21,22,23,10,2,5,6,7,3,4,1/E:(2,3)(5,6)(17,18)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s9;s8;s8;s1s11;s10;s11;s13;s3s15;s12;s12;s4s16s17;s5s19;s6s18;s7s21s22;s3s4;s5;s6;s7;s8;s9;s9;s14;s14;s14;s15;s16;s18;s19;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371975 0.000000 5.470552 6.463542 0.000000 4.779713 6.276466 2.409343 0.000000 6.633533 7.568671 6.970967 8.013608 0.000000 7.826008 7.337058 7.502813 9.298411 4.789384 0.000000 8.198555 8.435918 7.857712 9.475722 2.770321 2.769216 0.000000 2.947515 2.912839 4.979718 5.646054 4.901048 4.900432 5.667613 0.000000 2.434774 2.415027 6.191043 6.385325 5.262209 5.828345 6.354386 1.539835 0.000000 1.435409 1.429502 6.310245 6.000154 6.592900 7.212849 7.842048 2.524532 1.531171 0.000000 2.455571 3.216450 3.687068 4.128006 5.359019 5.904585 6.456031 1.518770 2.514221 2.806342 0.000000 4.253710 4.359828 5.329700 6.412094 3.649557 3.649277 4.145637 1.521976 2.503640 3.855749 2.563038 0.000000 1.372062 2.970362 4.105665 3.673081 6.191097 7.258513 7.648708 2.546262 2.800265 2.375536 1.414308 3.760474 0.000000 2.383748 2.404831 7.721578 7.159402 7.296050 8.249541 8.705073 3.875022 2.505198 1.529834 4.264628 5.002364 3.653919 0.000000 3.713358 4.421096 2.441237 3.573417 5.494674 5.792803 6.359378 2.541041 3.832468 4.194437 1.407473 3.044944 2.431622 5.665104 0.000000 2.342074 4.084512 3.569992 2.439869 6.975396 8.302432 8.568920 3.840359 4.190359 3.619523 2.451795 4.918636 1.400726 4.720710 2.822726 0.000000 4.122676 5.187489 1.361112 2.271775 6.356277 7.044738 7.434829 3.795656 4.898105 4.958368 2.395973 4.366859 2.753097 6.361093 1.380390 2.401786 0.000000 5.448859 5.088317 5.912900 7.341059 4.152278 2.380987 3.660905 2.519739 3.550153 4.884653 3.610270 1.390893 4.920954 6.023618 3.791862 6.047229 5.146898 0.000000 4.581928 5.256735 5.575630 6.533005 2.380858 4.151889 3.660948 2.520481 3.071705 4.420690 3.152327 1.391179 4.120345 5.367057 3.561644 5.132956 4.673665 2.415969 0.000000 3.600468 5.054710 2.271597 1.360695 7.023079 8.174903 8.442483 4.294851 5.038764 4.734169 2.776127 5.130237 2.379858 5.974943 2.405768 1.377903 1.373196 6.106057 5.334836 0.000000 5.967334 6.578027 6.355152 7.559130 1.362488 3.664121 2.389067 3.803785 4.358964 5.772379 4.453892 2.409461 5.476271 6.631104 4.610667 6.402942 5.666559 2.789839 1.394842 6.455295 0.000000 6.656209 6.444274 6.652867 8.267386 3.664473 1.362331 2.388785 3.803259 4.708402 6.134992 4.788881 2.409198 6.101443 7.172948 4.790613 7.156715 6.062654 1.394911 2.789602 7.105837 2.415950 0.000000 6.875033 7.086554 6.853833 8.365195 2.395147 2.394571 1.363500 4.304113 5.036701 6.509182 5.131869 2.782137 6.333715 7.436134 5.137233 7.309907 6.290227 2.416110 2.415996 7.258665 1.394946 1.394839 0.000000 5.755988 7.014986 1.442183 1.442188 7.948807 8.899838 9.118752 5.949786 6.961877 6.823044 4.504382 6.473689 4.485586 8.120126 3.521198 3.518771 2.163349 7.202716 6.618616 2.162975 7.467623 7.989757 8.110571 0.000000 7.158536 8.336935 6.554869 7.665541 1.426209 5.511708 3.395960 5.610108 6.165873 7.366389 5.723275 4.450347 6.517159 8.178441 5.564991 7.046296 6.175322 4.965112 3.217732 6.866858 2.378266 4.466902 3.233614 7.452541 0.000000 8.519255 8.078647 7.245892 9.288559 5.511798 1.426178 3.394119 5.610958 6.767154 8.053793 6.353766 4.451310 7.761373 9.231875 5.928576 8.644783 7.039858 3.218780 4.965807 8.295399 4.467196 2.378211 3.233140 8.681579 5.918379 0.000000 8.901444 9.019355 9.170195 10.668441 3.392349 3.391325 1.425716 6.440101 6.864099 8.390763 7.413346 4.957254 8.535464 9.058004 7.509382 9.558349 8.645863 4.461045 4.460867 9.576454 3.225461 3.225607 2.378189 10.410132 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AuxInfo=1/0/N:14,25,26,27,19,18,15,16,9,24,12,11,8,13,17,20,21,22,23,10,2,5,6,7,3,4,1/E:(2,3)(5,6)(17,18)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s9;s8;s8;s1s11;s10;s11;s13;s3s15;s12;s12;s4s16s17;s5s19;s6s18;s7s21s22;s3s4;s5;s6;s7;s8;s9;s9;s14;s14;s14;s15;s16;s18;s19;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400970 0.000000 5.592679 6.751384 0.000000 4.902806 6.563766 2.398230 0.000000 6.955975 7.652305 6.702594 8.012958 0.000000 7.898005 7.038760 8.028744 9.724014 4.956267 0.000000 8.479343 8.386040 8.089377 9.809460 2.883523 2.905510 0.000000 2.978646 2.842379 5.103140 5.749289 4.985571 4.945770 5.798448 0.000000 2.481887 2.390408 6.280421 6.478863 5.410825 5.755257 6.440610 1.552958 0.000000 1.488043 1.459175 6.517362 6.207013 6.805198 7.109781 7.955125 2.542683 1.533368 0.000000 2.498551 3.290026 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1.488680 7.955458 9.454797 9.522936 6.121580 7.126915 7.084801 4.664123 6.641299 4.631521 8.306103 3.664971 3.662823 2.300166 7.545430 6.645610 2.299020 7.559673 8.381796 8.414192 0.000000 8.023082 8.786777 6.707761 8.276263 1.481696 5.454845 3.079393 6.008075 6.661449 8.013441 6.196561 4.723077 7.236511 8.933011 5.779970 7.850987 6.504362 5.066488 3.506089 7.491879 2.442870 4.412086 3.096215 7.981298 0.000000 9.078750 8.327386 8.381230 10.317539 5.425166 1.480016 2.972787 6.102669 7.066881 8.415345 7.045961 4.815121 8.437838 9.545739 6.793184 9.469707 7.998650 3.590183 5.144001 9.237448 4.434684 2.463198 3.082479 9.847455 5.535202 0.000000 8.962269 8.898071 9.206927 10.736370 3.152805 3.818727 1.484754 6.482477 6.803340 8.335068 7.430452 5.020169 8.574608 9.038937 7.491429 9.634438 8.649773 4.628370 4.387197 9.633126 3.121372 3.448977 2.424772 10.591499 3.600505 4.083027 0.000000 3.406243 2.484464 5.462159 6.158691 5.848212 4.838928 6.228742 1.108177 2.149615 2.786756 2.145013 2.148654 3.075782 4.213933 3.014758 4.348141 4.245563 2.590962 3.450473 4.779562 4.599095 4.005428 4.838913 6.457796 6.806054 6.005210 6.990804 0.000000 2.718745 3.351450 6.367946 6.497571 4.827059 6.090521 6.266731 2.197310 1.105095 2.155944 2.853344 2.753523 3.048846 2.798052 4.071492 4.324205 5.051063 3.926353 2.906656 5.151680 4.120978 4.903743 4.982569 7.196430 6.139784 7.356025 6.488089 3.077223 0.000000 3.429876 2.651116 7.216827 7.542589 5.658024 5.366000 6.286399 2.187706 1.103326 2.161975 3.475535 2.783044 3.890854 2.834543 4.715306 5.305724 5.888719 3.386927 3.584090 6.129620 4.631014 4.484570 5.009420 8.133067 6.973649 6.774446 6.526884 2.442050 1.788298 0.000000 3.360215 2.715687 8.667407 8.256461 7.896676 7.989749 8.871689 4.294509 2.873743 2.167747 4.989546 5.322048 4.587502 1.102945 6.412687 5.740992 7.243475 6.041464 5.949840 6.960998 7.087018 7.167546 7.629573 9.216344 9.268058 9.422474 8.937734 4.422996 3.206578 2.684870 0.000000 2.570801 2.770682 8.151414 7.282053 8.594262 9.126166 9.915757 4.713745 3.524329 2.173252 4.856982 6.010060 3.978877 1.105254 6.235482 4.789790 6.746663 6.942045 6.570037 6.139425 7.863011 8.183378 8.592991 8.423380 9.866290 10.485951 10.120254 4.886350 3.784667 3.849423 1.797353 0.000000 2.664464 3.429416 7.954996 7.324034 7.231023 8.415218 8.762881 4.255014 2.827400 2.178588 4.552147 5.238338 3.903441 1.102631 5.924713 4.867119 6.564010 6.290449 5.487815 6.121457 6.675394 7.356577 7.522331 8.398266 8.567512 9.769204 8.808712 4.771717 2.592961 3.172352 1.796777 1.784780 0.000000 4.679796 5.139259 2.846209 4.495001 4.838225 5.271242 5.692880 2.787209 4.237778 4.973765 2.190992 2.708260 3.446525 6.428068 1.093137 3.968909 2.171037 3.373682 3.046596 3.443010 3.919006 4.198819 4.456116 4.210188 5.185708 5.829661 6.815988 3.126630 4.485757 4.938952 6.975714 7.025928 6.619454 0.000000 2.576417 4.592286 4.512076 2.862078 8.013172 9.553948 9.871056 4.751261 4.826750 4.048134 3.476986 5.955393 2.187732 4.771094 3.967263 1.091568 3.452819 7.174270 6.161953 2.186799 7.501521 8.369156 8.527343 4.230327 8.753872 10.506581 10.530080 5.180439 4.864451 5.874471 5.824715 4.584059 4.844495 5.060311 0.000000 5.637358 4.566703 6.561293 7.878048 5.321364 2.576928 4.614042 2.768381 3.727684 4.845271 3.986329 2.188055 5.220945 6.061469 4.299761 6.435147 5.660715 1.095207 3.440273 6.579673 3.906692 2.155964 3.432370 7.833915 6.128905 3.781332 5.486595 2.347774 4.395450 3.472482 5.981956 6.898992 6.503257 3.768036 7.368146 0.000000 4.370576 5.331337 5.081098 5.928343 2.611572 5.330341 4.627837 2.802170 3.203890 4.403653 2.935689 2.196000 3.770420 5.352304 3.212821 4.645861 4.159539 3.441091 1.094776 4.775810 2.154177 3.926471 3.441767 6.187960 3.678374 6.207877 5.122787 3.851503 2.635493 3.827399 5.833761 6.227492 5.054905 3.214161 5.486035 4.365211 0.000000 2.578646 0.991552 7.118651 6.640892 8.548179 7.995940 9.367073 3.741409 3.264869 2.009401 3.924123 5.205323 3.406637 2.624827 5.151935 4.335419 5.764626 5.850093 6.197612 5.425670 7.513960 7.237295 7.979467 7.504332 9.668631 9.267343 9.879915 3.378482 4.119135 3.561812 2.936770 2.500086 3.648092 5.826999 4.474532 5.493813 6.147320 0.000000 6.394704 7.526296 2.123353 2.122239 8.801031 9.815080 10.147615 6.571900 7.638831 7.496086 5.158974 7.175304 5.124153 8.756305 4.173612 4.168119 2.903033 7.958112 7.356638 2.900729 8.287624 8.845294 9.023266 1.107647 8.822830 10.173616 11.284696 6.734003 7.845717 8.603550 9.635018 8.800064 8.968940 4.663715 4.675547 8.109576 7.002410 7.634838 0.000000 6.757971 8.289814 2.116376 2.118406 8.175498 10.088264 9.885276 6.947076 7.919153 7.943401 5.502193 7.334449 5.470652 9.108724 4.464439 4.459240 3.137099 8.263299 7.156149 3.133279 7.954879 8.984473 8.869300 1.100305 8.053205 10.394561 10.933516 7.376294 7.871168 8.941086 10.046175 9.242974 9.099745 4.919410 4.938427 8.645832 6.628427 8.493616 1.842263 0.000000 8.632873 9.568195 7.382613 8.803405 2.066489 6.443423 3.873044 6.855576 7.365073 8.681446 6.981671 5.638562 7.901113 9.486391 6.605913 8.441315 7.219735 6.071749 4.328426 8.101805 3.333702 5.420199 4.053259 8.559155 1.100742 6.510808 4.065397 7.722490 6.718575 7.695106 9.844667 10.412466 9.009722 6.108948 9.274557 7.150183 4.310877 10.428106 9.466220 8.522505 0.000000 8.713336 9.229430 7.278531 9.028558 2.140603 4.947682 2.394720 6.426938 7.164437 8.581133 6.765118 5.016444 7.920144 9.545970 6.308903 8.606754 7.122692 5.050984 3.992867 8.217134 2.727008 4.135092 2.833132 8.627592 1.104495 4.799536 3.068141 7.098710 6.756927 7.353541 9.791143 10.511345 9.258478 5.567795 9.557891 6.058550 4.413566 10.148270 9.389973 8.737034 1.812937 0.000000 7.712910 8.595406 5.744538 7.406868 2.131212 5.727328 3.750380 5.795585 6.620348 7.869638 5.740860 4.639792 6.773964 8.901306 5.116164 7.240027 5.690714 5.089407 3.492492 6.725673 2.753002 4.630525 3.510593 7.006857 1.106602 5.763886 4.532013 6.580214 6.159924 7.073447 9.338438 9.763111 8.584139 4.518184 8.167017 6.105637 3.552454 9.432572 7.843389 7.033782 1.806425 1.811985 0.000000 8.948807 8.268804 7.679196 9.725494 5.627871 2.129772 3.527718 6.000034 7.155141 8.423163 6.754502 4.802890 8.170197 9.671107 6.313505 9.091628 7.427441 3.653777 5.186478 8.727215 4.611461 2.778919 3.435120 9.138340 5.586665 1.107276 4.837163 5.854739 7.495480 7.001592 9.645746 10.551239 9.935948 5.289050 10.155799 3.784326 6.202907 9.171425 9.397841 9.678534 6.616479 4.901616 5.603260 0.000000 9.490339 8.954196 8.640660 10.606465 4.946733 2.138069 2.257294 6.556613 7.454938 8.880652 7.446981 5.140330 8.830980 9.959338 7.152828 9.830496 8.317872 4.091269 5.170104 9.564965 4.199861 2.761008 2.841693 10.121740 4.901583 1.102217 3.341542 6.627492 7.588380 7.199739 9.866673 10.941202 10.067233 6.182753 10.867078 4.518388 6.183905 9.916675 10.539271 10.573068 5.792413 4.040318 5.259093 1.811741 0.000000 9.850966 8.883337 9.329841 11.255084 6.441829 2.060026 3.849850 6.879718 7.781109 9.087184 7.904881 5.679916 9.278787 10.175522 7.711982 10.350124 8.932677 4.359681 6.124161 10.157281 5.450868 3.338780 4.066498 10.782416 6.576709 1.100690 4.748727 6.658966 8.144837 7.376653 9.957587 11.106371 10.461422 6.765578 11.374364 4.340560 7.205079 9.805054 11.046559 11.365751 7.519334 5.795032 6.846394 1.806476 1.814116 0.000000 10.044634 9.976764 9.994690 11.622763 3.930346 4.449042 2.071886 7.537785 7.900936 9.433256 8.449636 6.052981 9.617603 10.136550 8.419658 10.640345 9.539001 5.583919 5.404013 10.570160 4.075831 4.307131 3.325900 11.395519 4.044875 4.395980 1.100932 8.018849 7.582175 7.616520 10.022272 11.219395 9.894168 7.685912 11.550362 6.397199 6.115904 10.961226 12.086542 11.682015 4.362190 3.321448 5.010088 5.173655 3.478781 4.939218 0.000000 8.595378 8.792445 8.988232 10.363297 2.493871 4.588749 2.135987 6.366282 6.555983 8.062812 7.206673 4.972101 8.242797 8.680371 7.317400 9.250448 8.403345 4.892768 4.089879 9.289616 2.857947 3.922295 2.702505 10.308521 3.116470 4.985476 1.104732 7.026307 6.073352 6.379570 8.653068 9.756293 8.327512 6.755141 10.092740 5.853783 4.625703 9.751195 11.082083 10.594939 3.388474 2.887378 4.137555 5.631597 4.282849 5.740628 1.812411 0.000000 8.847326 8.545196 9.650074 11.084656 3.839709 3.545400 2.133189 6.362775 6.538881 8.054167 7.488684 4.982739 8.602132 8.671058 7.720522 9.768541 8.965116 4.462036 4.586449 9.895492 3.533017 3.361730 2.717677 11.026167 4.540468 4.070551 1.105624 6.774920 6.309033 6.094093 8.443425 9.765775 8.500360 7.092939 10.635154 5.190960 5.388665 9.526975 11.677330 11.457462 5.046570 4.087859 5.418366 4.967732 3.532288 4.572443 1.808888 1.813502 0.000000 0.2466782 0.1118577 0.0919257 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= 299 300 301 301 301 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 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= 21321 NPrTT= 109444 LenC2= 17569 LenP2D= 53612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.79D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 300 300 301 301 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1299.75362136503 -1299.86110714520 -0.107485780177 -1300.09993827522 -0.238831130018 -1300.11550014324 -0.015561868016 -1300.15008687700 -0.034586733767 -1300.15286455873 -0.002777681729 -1300.15297545937 -0.000110900641 -1300.15299358939 -0.000018130020 -1300.15317355723 -0.000179967833 -1300.15318722242 -0.000013665193 -1300.15318485043 0.000002371989 -1300.15318778932 -0.000002938886 -1300.15318785523 -0.000000065910 -1300.15318785586 -0.000000000635 -1300.15318785595 -0.000000000091 -1300.15318785603 -0.000000000082 -1300.15318786 16 1.296335311163e+03 -8.158459542284e+03 3.003322645430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48031657e-01 6.27868526e-02 -4.52918181e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015023171 0.016208088 0.013767905 0.011459346 -0.013766680 -0.016677980 0.002057294 -0.025257915 -0.007766272 -0.018216567 -0.013644421 0.005568601 0.017793210 0.018653419 0.030393731 0.028735128 0.023049612 -0.015114407 0.014667386 -0.038098972 -0.000216461 0.000617711 0.003353662 -0.002413875 -0.001018837 -0.004556668 -0.007401130 0.022272375 0.034320263 0.012188001 0.003936860 0.005544360 0.002455563 -0.023799862 0.005807024 -0.007720818 0.005385815 -0.022266932 -0.005121865 -0.005682827 -0.001703984 0.006366429 0.004301617 0.001209784 -0.000769380 -0.010232471 0.003318121 0.004975738 0.036476714 0.033738740 -0.009967385 -0.001310077 0.000426013 -0.006490095 -0.001653525 -0.001786107 0.007537751 -0.001022195 0.046314832 0.013213008 -0.018822801 0.003625582 -0.008856200 -0.017598845 0.001819735 0.001493884 0.002125903 0.006319929 -0.000168064 -0.026768177 -0.068115982 -0.004111194 -0.000511952 -0.015467349 0.004420492 0.002657484 -0.014121491 -0.006780869 0.012332167 0.012472332 0.004347568 0.002059674 0.003276772 -0.005721766 -0.000661975 -0.001381170 0.004275878 -0.000331295 0.003796413 -0.001383773 0.005271959 0.001227959 -0.002803889 -0.008131249 0.000484815 0.000487871 0.001865093 -0.000218393 0.004341384 0.006123854 -0.000618288 -0.001596148 -0.003631060 0.003496807 0.002021499 -0.000631848 0.001319629 -0.005613622 -0.003403164 -0.000517553 0.004606818 -0.014760005 0.007822626 -0.003525269 -0.004177678 -0.001170974 -0.005926161 0.001822714 -0.004090059 0.006042701 0.002162700 0.002133024 0.005018324 0.003228589 -0.006873559 -0.004964784 -0.008981773 -0.004246379 -0.001312284 -0.008449840 -0.004051875 -0.003968179 0.000858390 -0.007858456 0.004497870 0.004054545 0.002886689 -0.002947540 0.003254741 -0.005060478 0.000288308 -0.001930928 0.005475592 0.006926641 0.001230854 0.006771865 -0.005896553 0.068115982 0.012826537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1300.19655762998 -1300.19658281800 -0.000025188019 -1300.19658242920 0.000000388794 -1300.19658312421 -0.000000695008 -1300.19658318530 -0.000000061086 -1300.19658319746 -0.000000012163 -1300.19658319790 -0.000000000441 -1300.19658319792 -0.000000000017 -1300.19658319797 -0.000000000055 -1300.19658320 9 1.294179597003e+03 -8.061616592239e+03 2.956502278456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805520 -18.802937 -18.786060 -18.784182 -18.778921 -18.777546 -18.772435 -10.015494 -10.012259 -9.965064 -9.961564 -9.960802 -9.959895 -9.959076 -9.957935 -9.941205 -9.937782 -9.933331 -9.915850 -9.915660 -9.913551 -9.907971 -9.907743 -9.904040 -9.899625 -9.898800 -9.896990 -1.021401 -0.983312 -0.966931 -0.950359 -0.939263 -0.937391 -0.924827 -0.788683 -0.776795 -0.740810 -0.709981 -0.684093 -0.681842 -0.678543 -0.658575 -0.640305 -0.617197 -0.614077 -0.610658 -0.582743 -0.568909 -0.561042 -0.539984 -0.525209 -0.513209 -0.500428 -0.471332 -0.464381 -0.460793 -0.456705 -0.449342 -0.439870 -0.426866 -0.417662 -0.414873 -0.413934 -0.407677 -0.401417 -0.398707 -0.395488 -0.393167 -0.389791 -0.383744 -0.380384 -0.376089 -0.368190 -0.364834 -0.353906 -0.350720 -0.340316 -0.335567 -0.333600 -0.330839 -0.320888 -0.319516 -0.313921 -0.305601 -0.301530 -0.300733 -0.296731 -0.293120 -0.276175 -0.268182 -0.251078 -0.249338 -0.240451 -0.231664 -0.219031 -0.207942 -0.200864 -0.190599 -0.169969 -0.038569 -0.035825 -0.029886 -0.015260 0.023513 0.031660 0.041493 0.054543 0.056856 0.060796 0.066282 0.079997 0.081613 0.091910 0.098704 0.106363 0.107947 0.113216 0.117531 0.121173 0.123744 0.132101 0.135147 0.138573 0.142779 0.146911 0.150715 0.156399 0.159802 0.166294 0.169224 0.173829 0.176045 0.176367 0.181579 0.183769 0.185580 0.187026 0.189658 0.192958 0.201631 0.204974 0.207621 0.214214 0.217337 0.223390 0.230995 0.234342 0.235472 0.239930 0.247138 0.249981 0.253640 0.254428 0.256564 0.268174 0.275962 0.277681 0.283817 0.287908 0.295122 0.298807 0.302496 0.307276 0.314014 0.316545 0.324296 0.328881 0.340655 0.342393 0.344652 0.353271 0.363358 0.367791 0.372631 0.376836 0.379786 0.383928 0.390120 0.395436 0.402348 0.408688 0.414164 0.415523 0.424022 0.428527 0.431179 0.437357 0.440150 0.446233 0.452854 0.470084 0.475461 0.478991 0.490677 0.492768 0.506345 0.525181 0.532201 0.540230 0.552035 0.563064 0.572654 0.577439 0.578980 0.599694 0.605259 0.605599 0.624604 0.627929 0.642032 0.656293 0.664978 0.687413 0.701382 0.724066 0.740438 0.746202 0.757670 0.763476 0.772412 0.776556 0.787736 0.800736 0.813766 0.817726 0.826623 0.832207 0.846307 0.849283 0.856752 0.869448 0.877382 0.887892 0.891432 0.903128 0.911451 0.916770 0.935787 0.939623 0.949375 0.956418 0.968774 0.973997 0.988316 0.995456 1.007718 1.016401 1.039253 1.040066 1.050436 1.061981 1.071051 1.078984 1.081546 1.084100 1.087046 1.107184 1.110604 1.118623 1.128348 1.135726 1.145442 1.149583 1.160993 1.170258 1.177799 1.178591 1.188314 1.197648 1.205311 1.211912 1.226363 1.251240 1.305339 1.353208 1.357491 1.376046 1.429790 1.449695 1.555140 1.694592 1.714561 1.754812 1.756501 1.781056 1.787350 1.879710 22.279486 22.374709 22.461305 22.486144 22.520371 22.530504 22.535570 22.540968 22.576813 22.587214 22.588029 22.624463 22.647124 22.675346 22.681881 22.711740 22.728042 22.745566 22.795946 22.801288 41.522353 41.534592 41.543301 41.556785 41.563147 41.580274 41.603755 29.116442 29.116506 29.115328 29.117643 29.117491 29.117328 29.117173 15.962226 15.959618 15.953799 15.955528 15.955576 15.955274 15.953498 15.954671 15.958507 15.958484 15.958445 15.955038 15.955753 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C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.270225 -0.434280 -0.269295 -0.265629 -0.306318 -0.290468 -0.309238 -0.333375 -0.517222 0.228462 0.320218 0.631900 0.195657 -0.738495 -0.503511 -0.524914 0.166468 -0.667057 -0.556677 0.204800 0.272162 0.257640 -0.004769 -0.206829 -0.528237 -0.524888 -0.524829 0.289962 0.245683 0.240977 0.230472 0.227649 0.237131 0.273707 0.271306 0.266511 0.275046 0.353968 0.227754 0.238708 0.228070 0.252089 0.223954 0.214041 0.262366 0.228104 0.225794 0.254437 0.231220 0.00000 4.01560106e-01 -8.09579955e-02 8.62017101e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0207 -0.2058 0.2191 1.0640 -140.9654 -139.0036 -158.3622 -6.9538 7.5320 1.7509 5.1450 7.1068 -12.2518 -6.9538 7.5320 1.7509 98.2372 -8.2105 -13.1307 -61.3521 -29.0516 -11.5333 20.8722 -25.9392 13.7206 8.2809 -9334.1183 -3522.5241 -1575.4030 57.4494 409.5550 173.0050 126.2178 145.4343 182.7425 -1955.4769 -1826.5384 -885.1991 93.4024 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0.000006893 352.20979999999975 AuxInfo=1/0/N:14,25,26,27,19,18,15,16,9,24,12,11,8,13,17,20,21,22,23,10,2,5,6,7,3,4,1/E:(2,3)(5,6)(17,18)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s9;s8;s8;s1s11;s10;s11;s13;s3s15;s12;s12;s4s16s17;s5s19;s6s18;s7s21s22;s3s4;s5;s6;s7;s8;s9;s9;s14;s14;s14;s15;s16;s18;s19;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000146631 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:14,25,26,27,19,18,15,16,9,24,12,11,8,13,17,20,21,22,23,10,2,5,6,7,3,4,1/E:(2,3)(5,6)(17,18)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s9;s8;s8;s1s11;s10;s11;s13;s3s15;s12;s12;s4s16s17;s5s19;s6s18;s7s21s22;s3s4;s5;s6;s7;s8;s9;s9;s14;s14;s14;s15;s16;s18;s19;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5683.inp" -scrdir="/scratch/" chk=000146631-Freq.chk nprocshared=4 mem=7GB #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 000146631 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000057 0.074290 0.024667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.196300e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2510.7381163645 314 736 314 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 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 0 352.20979999999975 AuxInfo=1/0/N:14,25,26,27,19,18,15,16,9,24,12,11,8,13,17,20,21,22,23,10,2,5,6,7,3,4,1/E:(2,3)(5,6)(17,18)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s9;s8;s8;s1s11;s10;s11;s13;s3s15;s12;s12;s4s16s17;s5s19;s6s18;s7s21s22;s3s4;s5;s6;s7;s8;s9;s9;s14;s14;s14;s15;s16;s18;s19;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400969 0.000000 5.592679 6.751384 0.000000 4.902806 6.563766 2.398230 0.000000 6.955975 7.652305 6.702594 8.012957 0.000000 7.898005 7.038761 8.028744 9.724014 4.956267 0.000000 8.479343 8.386040 8.089377 9.809460 2.883523 2.905511 0.000000 2.978646 2.842379 5.103139 5.749288 4.985571 4.945771 5.798448 0.000000 2.481887 2.390408 6.280422 6.478863 5.410825 5.755257 6.440610 1.552958 0.000000 1.488043 1.459175 6.517362 6.207012 6.805198 7.109781 7.955126 2.542683 1.533369 0.000000 2.498551 3.290027 3.788779 4.217868 5.377251 6.081034 6.638177 1.532393 2.521857 2.889262 0.000000 4.356686 4.259889 5.398480 6.516419 3.728337 3.715084 4.272396 1.528605 2.525587 3.887820 2.575228 0.000000 1.417548 3.075439 4.184327 3.758744 6.360006 7.413271 7.903026 2.563711 2.830444 2.478439 1.421439 3.822311 0.000000 2.381892 2.477058 7.853966 7.273592 7.619121 8.169625 8.879726 3.938423 2.581422 1.528257 4.322002 5.105153 3.699769 0.000000 3.776200 4.568649 2.533999 3.644529 5.289819 6.095567 6.494761 2.573155 3.843849 4.310466 1.426403 3.014098 2.450750 5.741530 0.000000 2.382239 4.244138 3.647176 2.523776 7.153990 8.565846 8.899589 3.890076 4.235450 3.738122 2.495167 5.015822 1.422413 4.752802 2.875872 0.000000 4.188663 5.376785 1.426176 2.325225 6.188145 7.410599 7.639656 3.835431 4.919749 5.092727 2.421528 4.375166 2.773500 6.431793 1.391955 2.448877 0.000000 5.513411 4.884311 6.217072 7.592740 4.226310 2.403717 3.751204 2.548104 3.512992 4.838688 3.717838 1.412666 5.018145 6.029077 3.962035 6.212264 5.343074 0.000000 4.824871 5.294006 5.397892 6.534734 2.422044 4.235623 3.762399 2.565870 3.203123 4.590122 3.126082 1.417728 4.230455 5.632848 3.344632 5.247952 4.515210 2.437327 0.000000 3.650856 5.245136 2.326032 1.419475 7.046027 8.525358 8.746823 4.345450 5.074279 4.865384 2.813777 5.198101 2.394815 6.022412 2.448243 1.391795 1.411099 6.306877 5.328716 0.000000 6.223559 6.579107 6.226786 7.624056 1.415453 3.764428 2.475978 3.857576 4.461593 5.918188 4.474700 2.451199 5.621016 6.876953 4.463379 6.573914 5.574628 2.811824 1.407507 6.518087 0.000000 6.783683 6.261385 6.969402 8.567659 3.754575 1.406744 2.460869 3.859060 4.697944 6.121783 4.923050 2.464609 6.250847 7.211531 4.962403 7.383526 6.283765 1.415582 2.832322 7.358158 2.450162 0.000000 7.094356 7.004491 7.000554 8.604270 2.470441 2.488657 1.418162 4.382025 5.088555 6.585387 5.246325 2.854917 6.517566 7.582478 5.194568 7.556051 6.407932 2.454578 2.463516 7.471149 1.425189 1.421699 0.000000 5.939232 7.318510 1.483205 1.488680 7.955457 9.454798 9.522935 6.121580 7.126915 7.084802 4.664124 6.641299 4.631521 8.306103 3.664971 3.662823 2.300166 7.545430 6.645610 2.299019 7.559673 8.381796 8.414192 0.000000 8.023083 8.786777 6.707761 8.276263 1.481696 5.454846 3.079393 6.008076 6.661449 8.013441 6.196560 4.723077 7.236511 8.933011 5.779970 7.850987 6.504363 5.066489 3.506089 7.491880 2.442870 4.412087 3.096215 7.981298 0.000000 9.078750 8.327386 8.381229 10.317539 5.425165 1.480016 2.972787 6.102669 7.066881 8.415345 7.045961 4.815121 8.437838 9.545739 6.793184 9.469707 7.998650 3.590182 5.144001 9.237448 4.434684 2.463198 3.082479 9.847454 5.535202 0.000000 8.962268 8.898071 9.206926 10.736369 3.152804 3.818727 1.484754 6.482477 6.803340 8.335068 7.430451 5.020169 8.574607 9.038937 7.491429 9.634438 8.649773 4.628371 4.387196 9.633126 3.121372 3.448977 2.424772 10.591498 3.600504 4.083026 0.000000 3.406243 2.484464 5.462159 6.158690 5.848212 4.838928 6.228742 1.108176 2.149615 2.786756 2.145013 2.148654 3.075782 4.213933 3.014758 4.348141 4.245563 2.590962 3.450473 4.779562 4.599095 4.005427 4.838913 6.457796 6.806054 6.005210 6.990803 0.000000 2.718744 3.351450 6.367945 6.497571 4.827059 6.090521 6.266730 2.197310 1.105094 2.155944 2.853343 2.753523 3.048845 2.798051 4.071492 4.324206 5.051063 3.926353 2.906657 5.151680 4.120978 4.903743 4.982569 7.196430 6.139785 7.356025 6.488089 3.077222 0.000000 3.429876 2.651116 7.216827 7.542588 5.658025 5.366001 6.286399 2.187706 1.103326 2.161975 3.475535 2.783045 3.890854 2.834543 4.715306 5.305724 5.888719 3.386928 3.584091 6.129620 4.631015 4.484570 5.009421 8.133067 6.973649 6.774446 6.526885 2.442049 1.788298 0.000000 3.360214 2.715687 8.667407 8.256461 7.896676 7.989749 8.871689 4.294509 2.873742 2.167747 4.989546 5.322049 4.587502 1.102945 6.412687 5.740993 7.243475 6.041464 5.949841 6.960999 7.087018 7.167546 7.629573 9.216344 9.268058 9.422474 8.937734 4.422995 3.206577 2.684870 0.000000 2.570800 2.770682 8.151414 7.282052 8.594261 9.126166 9.915757 4.713745 3.524328 2.173252 4.856982 6.010061 3.978878 1.105254 6.235482 4.789790 6.746663 6.942045 6.570037 6.139426 7.863011 8.183378 8.592991 8.423380 9.866290 10.485951 10.120254 4.886350 3.784667 3.849423 1.797353 0.000000 2.664464 3.429416 7.954996 7.324033 7.231023 8.415219 8.762880 4.255014 2.827399 2.178588 4.552147 5.238339 3.903441 1.102631 5.924713 4.867119 6.564010 6.290449 5.487815 6.121457 6.675394 7.356577 7.522331 8.398266 8.567512 9.769204 8.808712 4.771717 2.592961 3.172352 1.796777 1.784781 0.000000 4.679796 5.139260 2.846209 4.495001 4.838224 5.271242 5.692880 2.787209 4.237779 4.973766 2.190992 2.708260 3.446525 6.428069 1.093137 3.968909 2.171037 3.373681 3.046596 3.443011 3.919006 4.198818 4.456116 4.210188 5.185708 5.829660 6.815988 3.126630 4.485757 4.938953 6.975714 7.025928 6.619454 0.000000 2.576418 4.592286 4.512076 2.862078 8.013171 9.553948 9.871056 4.751261 4.826750 4.048133 3.476986 5.955393 2.187733 4.771094 3.967263 1.091568 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5.425670 7.513960 7.237295 7.979467 7.504332 9.668631 9.267343 9.879915 3.378482 4.119135 3.561812 2.936770 2.500086 3.648092 5.826999 4.474532 5.493814 6.147320 0.000000 6.394704 7.526296 2.123353 2.122240 8.801030 9.815080 10.147615 6.571899 7.638831 7.496087 5.158975 7.175303 5.124153 8.756306 4.173612 4.168119 2.903033 7.958112 7.356638 2.900728 8.287624 8.845294 9.023265 1.107647 8.822830 10.173615 11.284695 6.734003 7.845717 8.603550 9.635018 8.800064 8.968940 4.663715 4.675547 8.109575 7.002411 7.634838 0.000000 6.757972 8.289814 2.116376 2.118406 8.175497 10.088264 9.885276 6.947076 7.919153 7.943402 5.502194 7.334449 5.470652 9.108724 4.464439 4.459240 3.137099 8.263299 7.156150 3.133279 7.954879 8.984473 8.869300 1.100305 8.053205 10.394561 10.933516 7.376294 7.871168 8.941087 10.046175 9.242974 9.099745 4.919410 4.938427 8.645832 6.628428 8.493617 1.842263 0.000000 8.632874 9.568196 7.382614 8.803405 2.066490 6.443424 3.873043 6.855577 7.365074 8.681447 6.981671 5.638563 7.901113 9.486391 6.605913 8.441315 7.219736 6.071750 4.328426 8.101805 3.333702 5.420199 4.053259 8.559156 1.100743 6.510808 4.065397 7.722490 6.718576 7.695107 9.844668 10.412467 9.009722 6.108949 9.274558 7.150183 4.310877 10.428107 9.466220 8.522506 0.000000 8.713336 9.229430 7.278531 9.028557 2.140603 4.947682 2.394720 6.426939 7.164437 8.581133 6.765117 5.016443 7.920144 9.545970 6.308903 8.606754 7.122693 5.050984 3.992866 8.217134 2.727008 4.135092 2.833132 8.627592 1.104495 4.799535 3.068141 7.098710 6.756927 7.353541 9.791143 10.511345 9.258478 5.567795 9.557891 6.058550 4.413566 10.148271 9.389972 8.737034 1.812937 0.000000 7.712910 8.595407 5.744538 7.406867 2.131212 5.727329 3.750380 5.795586 6.620348 7.869639 5.740860 4.639792 6.773964 8.901306 5.116164 7.240027 5.690714 5.089408 3.492492 6.725673 2.753002 4.630525 3.510592 7.006857 1.106602 5.763886 4.532013 6.580214 6.159924 7.073448 9.338438 9.763111 8.584139 4.518184 8.167017 6.105636 3.552454 9.432572 7.843388 7.033782 1.806425 1.811985 0.000000 8.948806 8.268804 7.679195 9.725493 5.627870 2.129772 3.527718 6.000034 7.155141 8.423163 6.754501 4.802889 8.170196 9.671107 6.313504 9.091628 7.427440 3.653776 5.186477 8.727214 4.611460 2.778919 3.435120 9.138340 5.586665 1.107276 4.837163 5.854739 7.495480 7.001592 9.645745 10.551238 9.935947 5.289049 10.155798 3.784326 6.202907 9.171424 9.397840 9.678533 6.616479 4.901616 5.603260 0.000000 9.490339 8.954197 8.640660 10.606465 4.946732 2.138070 2.257295 6.556614 7.454938 8.880653 7.446981 5.140330 8.830980 9.959338 7.152828 9.830497 8.317872 4.091270 5.170104 9.564966 4.199861 2.761008 2.841693 10.121740 4.901583 1.102217 3.341542 6.627493 7.588380 7.199740 9.866674 10.941203 10.067234 6.182753 10.867079 4.518388 6.183905 9.916676 10.539271 10.573068 5.792413 4.040318 5.259093 1.811741 0.000000 9.850965 8.883338 9.329841 11.255083 6.441829 2.060026 3.849851 6.879718 7.781110 9.087185 7.904881 5.679915 9.278787 10.175522 7.711982 10.350125 8.932677 4.359682 6.124160 10.157282 5.450869 3.338780 4.066499 10.782416 6.576710 1.100690 4.748727 6.658966 8.144837 7.376653 9.957587 11.106371 10.461422 6.765578 11.374364 4.340560 7.205079 9.805054 11.046559 11.365751 7.519335 5.795032 6.846394 1.806476 1.814117 0.000000 10.044634 9.976764 9.994690 11.622763 3.930347 4.449042 2.071886 7.537786 7.900936 9.433257 8.449636 6.052981 9.617603 10.136550 8.419658 10.640345 9.539002 5.583919 5.404013 10.570160 4.075831 4.307132 3.325900 11.395519 4.044875 4.395979 1.100932 8.018849 7.582175 7.616520 10.022272 11.219395 9.894168 7.685912 11.550362 6.397199 6.115903 10.961226 12.086542 11.682015 4.362190 3.321448 5.010088 5.173655 3.478780 4.939218 0.000000 8.595377 8.792445 8.988232 10.363296 2.493872 4.588749 2.135987 6.366283 6.555982 8.062812 7.206673 4.972101 8.242797 8.680371 7.317400 9.250448 8.403345 4.892768 4.089879 9.289616 2.857948 3.922295 2.702505 10.308521 3.116470 4.985476 1.104732 7.026307 6.073352 6.379570 8.653068 9.756293 8.327512 6.755141 10.092740 5.853782 4.625703 9.751195 11.082082 10.594939 3.388474 2.887378 4.137555 5.631597 4.282849 5.740628 1.812411 0.000000 8.847326 8.545197 9.650074 11.084655 3.839709 3.545401 2.133189 6.362776 6.538881 8.054168 7.488684 4.982739 8.602132 8.671058 7.720522 9.768541 8.965116 4.462036 4.586448 9.895493 3.533018 3.361730 2.717678 11.026167 4.540468 4.070551 1.105624 6.774920 6.309033 6.094093 8.443425 9.765775 8.500360 7.092939 10.635154 5.190960 5.388664 9.526976 11.677330 11.457462 5.046570 4.087859 5.418366 4.967732 3.532288 4.572443 1.808888 1.813502 0.000000 C20H22O7 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 0 352.20979999999975 AuxInfo=1/0/N:14,25,26,27,19,18,15,16,9,24,12,11,8,13,17,20,21,22,23,10,2,5,6,7,3,4,1/E:(2,3)(5,6)(17,18)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49OOOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s2s9;s8;s8;s1s11;s10;s11;s13;s3s15;s12;s12;s4s16s17;s5s19;s6s18;s7s21s22;s3s4;s5;s6;s7;s8;s9;s9;s14;s14;s14;s15;s16;s18;s19;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2466781 0.1118577 0.0919257 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= 21321 NPrTT= 109444 LenC2= 17569 LenP2D= 53612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.79D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 301 301 301 302 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1299.82752426510 -1299.90524590860 -0.077721643504 -1300.13076296244 -0.225517053837 -1300.15933182540 -0.028568862961 -1300.19296179433 -0.033629968927 -1300.19622558165 -0.003263787318 -1300.19637040006 -0.000144818418 -1300.19639624049 -0.000025840422 -1300.19640170929 -0.000005468805 -1300.19651495899 -0.000113249703 -1300.19652281444 -0.000007855445 -1300.19652205690 0.000000757535 -1300.19652296870 -0.000000911803 -1300.19652298200 -0.000000013290 -1300.19652298254 -0.000000000540 -1300.19652298273 -0.000000000193 -1300.19652298268 0.000000000044 -1300.19652298 17 1.294179937031e+03 -8.061617340954e+03 2.956502764575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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= 939523288 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= 690000000 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= 2.13D-14 1.00D-09 XBig12= 4.73D+02 7.48D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.59D+02 2.29D+00. 147 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 9.53D-01 8.81D-02. 147 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 9.13D-04 2.50D-03. 107 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.15D-07 2.43D-05. 12 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 6.56D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 3.35D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 710 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.228 -4.181 251.864 -13.586 3.224 191.276 489.898 1.599 437.407 -53.082 17.823 362.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8887.700S 2017-07-20T19:29:37.000+02:00 -18.80551 -18.80295 -18.78605 -18.78416 -18.77893 -18.77753 -18.77244 -10.01549 -10.01226 -9.96506 -9.96156 -9.96082 -9.95989 -9.95908 -9.95792 -9.94119 -9.93778 -9.93333 -9.91583 -9.91565 -9.91355 -9.90796 -9.90774 -9.90402 -9.89962 -9.89880 -9.89699 -1.02140 -0.98331 -0.96693 -0.95035 -0.93926 -0.93740 -0.92482 -0.78868 -0.77680 -0.74080 -0.70998 -0.68409 -0.68184 -0.67854 -0.65857 -0.64030 -0.61720 -0.61408 -0.61066 -0.58274 -0.56891 -0.56104 -0.53998 -0.52521 -0.51320 -0.50043 -0.47133 -0.46438 -0.46079 -0.45670 -0.44934 -0.43987 -0.42686 -0.41766 -0.41487 -0.41393 -0.40767 -0.40141 -0.39870 -0.39549 -0.39317 -0.38979 -0.38374 -0.38038 -0.37609 -0.36819 -0.36484 -0.35391 -0.35072 -0.34031 -0.33556 -0.33360 -0.33083 -0.32089 -0.31952 -0.31392 -0.30560 -0.30153 -0.30074 -0.29673 -0.29312 -0.27617 -0.26818 -0.25107 -0.24933 -0.24045 -0.23166 -0.21903 -0.20794 -0.20086 -0.19060 -0.16997 -0.03857 -0.03582 -0.02988 -0.01526 0.02352 0.03166 0.04149 0.05454 0.05686 0.06080 0.06628 0.08000 0.08162 0.09193 0.09870 0.10637 0.10795 0.11321 0.11753 0.12118 0.12374 0.13210 0.13515 0.13858 0.14278 0.14691 0.15072 0.15641 0.15982 0.16631 0.16922 0.17383 0.17604 0.17638 0.18158 0.18378 0.18558 0.18704 0.18965 0.19296 0.20163 0.20498 0.20763 0.21421 0.21734 0.22337 0.23099 0.23435 0.23549 0.24002 0.24714 0.24999 0.25365 0.25445 0.25655 0.26819 0.27596 0.27769 0.28383 0.28790 0.29513 0.29881 0.30249 0.30732 0.31401 0.31655 0.32429 0.32888 0.34070 0.34241 0.34464 0.35329 0.36336 0.36774 0.37255 0.37685 0.37980 0.38393 0.39005 0.39541 0.40235 0.40874 0.41417 0.41554 0.42406 0.42856 0.43117 0.43739 0.44013 0.44618 0.45285 0.47010 0.47545 0.47900 0.49065 0.49276 0.50633 0.52521 0.53217 0.54025 0.55204 0.56308 0.57261 0.57744 0.57897 0.59969 0.60524 0.60559 0.62459 0.62793 0.64200 0.65631 0.66494 0.68739 0.70139 0.72408 0.74045 0.74621 0.75769 0.76351 0.77241 0.77655 0.78776 0.80074 0.81376 0.81773 0.82662 0.83222 0.84633 0.84930 0.85677 0.86945 0.87740 0.88791 0.89144 0.90314 0.91146 0.91681 0.93581 0.93964 0.94937 0.95641 0.96876 0.97402 0.98833 0.99545 1.00773 1.01640 1.03924 1.04007 1.05042 1.06199 1.07106 1.07900 1.08154 1.08410 1.08706 1.10721 1.11060 1.11863 1.12835 1.13571 1.14543 1.14958 1.16098 1.17026 1.17780 1.17860 1.18833 1.19764 1.20528 1.21193 1.22633 1.25121 1.30531 1.35319 1.35750 1.37604 1.42981 1.44968 1.55514 1.69460 1.71455 1.75481 1.75650 1.78104 1.78733 1.87964 22.27949 22.37471 22.46130 22.48615 22.52038 22.53051 22.53557 22.54096 22.57682 22.58722 22.58804 22.62446 22.64714 22.67536 22.68188 22.71174 22.72805 22.74558 22.79594 22.80130 41.52235 41.53459 41.54331 41.55678 41.56316 41.58028 41.60376 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.270067 -0.434222 -0.269313 -0.265676 -0.306290 -0.290462 -0.309317 -0.333406 -0.517310 0.228523 0.321004 0.632224 0.194925 -0.738586 -0.503735 -0.524899 0.166371 -0.667083 -0.556963 0.204921 0.272032 0.257739 -0.004755 -0.206705 -0.528225 -0.524891 -0.524547 0.289953 0.245706 0.240945 0.230472 0.227670 0.237141 0.273681 0.271310 0.266542 0.275124 0.353972 0.227738 0.238673 0.228066 0.252075 0.223942 0.214039 0.262338 0.228092 0.225708 0.254381 0.231149 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.270067 -0.080250 -0.269313 -0.265676 -0.306290 -0.290462 -0.309317 -0.043454 -0.030659 0.228523 0.321004 0.632224 0.194925 -0.043304 -0.230054 -0.253589 0.166371 -0.400541 -0.281840 0.204921 0.272032 0.257739 -0.004755 0.259706 0.175858 0.179578 0.186691 0.00000 -4.01231968e-01 -8.04081047e-02 -8.84084496e-02 2.98227632e+02 -4.18090942e+00 2.51864415e+02 -1.35856335e+01 3.22426673e+00 1.91276350e+02 -8.7021 -2.5132 -0.0010 -0.0008 0.0002 4.9373 9.5611 30.4063 36.9434 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 8.9576 30.3689 36.9193 57.5908 66.3475 77.5427 81.5558 92.3139 102.0683 108.2917 130.8266 144.8595 154.7846 159.0110 169.2066 173.0940 182.9586 207.1286 213.8790 223.6259 234.5946 252.2987 263.5127 283.7507 284.8031 298.8894 325.1968 347.5480 351.9115 367.6444 393.2079 417.9266 423.5167 449.1296 456.7282 471.1843 506.6663 517.5340 522.8792 546.8335 591.7638 611.6261 640.0204 650.3510 662.7989 665.4555 677.0918 705.0992 720.7992 746.2865 760.0696 769.2022 781.6234 805.5737 837.4234 848.5742 855.9961 867.4842 880.1908 885.7179 898.9841 913.7635 924.6543 940.8210 965.9080 973.0443 999.0958 1017.7370 1034.2244 1052.9946 1073.9403 1084.7812 1101.6485 1110.6660 1111.5405 1113.8127 1114.6124 1126.4506 1135.9627 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