Gaussian 09 GINC-KIMIK2155 CBGUSER 000120816 EM64L-G09RevD.01 28-Aug-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 326.24029999999976 0 1 AuxInfo=1/0/N:17,18,10,26,25,11,12,24,21,22,15,16,23,20,14,6,5,9,19,8,13,7,4,1,3,2/E:(1,2)(6,7)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:57OOONCCCC3C3CCCC3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s7;s5;s4;s4;s2s8;s8;s9;s9;s11;s12;s3s14;s13;s15;s16;s19s20;s21s22;s2;s3;s5;s6;s6;s10;s10;s10;s11;s11;s12;s12;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4803.inp" -scrdir="/scratch/" chk=000120816.chk nprocshared=12 mem=21GB #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 000120816 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 7 37 13 25 19 26 5 11 12 6 10 27 7 28 29 8 9 13 14 15 16 30 31 32 17 33 34 18 35 36 20 19 38 21 39 22 40 41 42 43 44 45 46 23 23 47 24 48 24 49 50 51 52 53 54 55 56 57 1.438 0.9727 1.3625 1.4261 1.361 1.4269 1.4622 1.4625 1.4626 1.5498 1.53 1.0932 1.5641 1.098 1.0969 1.5361 1.5391 1.3734 1.3743 1.3717 1.3718 1.0941 1.0919 1.099 1.5193 1.0949 1.0965 1.5194 1.0946 1.0925 1.3949 1.3949 1.0809 1.3949 1.0853 1.3949 1.0819 1.0945 1.0941 1.0962 1.0955 1.0945 1.0961 1.3946 1.3949 1.0846 1.3947 1.086 1.3949 1.0862 1.0867 1.0861 1.0952 1.0954 1.095 1.0955 1.0951 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 7 13 19 5 5 11 4 4 4 6 6 10 5 5 5 7 7 28 1 1 1 6 6 8 7 7 13 7 7 15 5 5 5 30 30 31 4 4 4 17 17 33 4 4 4 18 18 35 2 2 8 8 8 19 9 9 21 9 9 22 11 11 11 41 41 42 12 12 12 44 44 45 3 3 14 13 13 23 15 15 24 16 16 24 19 19 20 21 21 22 2 2 2 52 52 53 3 3 3 55 55 56 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 37 25 26 11 12 12 6 10 27 10 27 27 7 28 29 28 29 29 6 8 9 8 9 9 13 14 14 15 16 16 30 31 32 31 32 32 17 33 34 33 34 34 18 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112.4619 106.8469 106.8205 111.6152 107.083 111.6696 106.8434 112.4082 106.8333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 37 37 37 25 25 13 13 13 26 26 19 19 19 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 4 4 4 10 10 10 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 28 28 28 29 29 29 1 1 6 6 9 9 1 1 6 6 8 8 7 7 14 14 7 7 13 13 7 7 16 16 7 7 15 15 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 2 2 8 8 8 8 38 38 9 9 39 39 9 9 40 40 3 3 14 14 13 13 47 47 15 15 48 48 16 16 49 49 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 13 13 25 25 25 19 19 26 26 26 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 8 9 8 20 52 53 54 14 23 55 56 57 6 10 27 6 10 27 17 33 34 17 33 34 18 35 36 18 35 36 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 1 8 9 1 8 9 1 8 9 13 14 13 14 13 14 15 16 15 16 15 16 2 20 2 20 19 38 19 38 21 39 21 39 22 40 22 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 23 47 23 47 3 23 3 23 24 48 24 48 24 49 24 49 20 50 20 50 19 50 19 50 22 51 22 51 21 51 21 51 73.0081 -167.7191 -48.7649 -179.9995 -0.0343 -63.4027 63.4322 179.9979 0.03 179.9903 63.2923 179.8968 -63.4814 175.497 -62.5042 56.1834 -62.0026 59.9962 178.6838 -57.4869 70.1073 -171.8028 -179.996 -52.4017 65.6882 177.4786 -62.6644 59.6726 -60.0059 59.851 -177.8119 -61.6012 176.2013 63.9756 177.5714 55.3738 -56.8518 60.9513 -61.2462 -173.4719 -70.0311 57.967 174.1004 53.6706 -178.3314 -62.198 168.9957 -63.0062 53.1272 65.9122 -53.4928 -178.1307 -174.3285 66.2665 -58.3714 -59.6665 -179.0715 56.2906 175.9954 -3.974 -67.0001 113.0305 59.9719 -119.9975 -58.9792 120.9908 -175.4482 4.5218 60.001 -120.029 -0.0092 -179.9747 179.9585 -0.007 179.9693 -0.4086 0.0012 179.6232 179.9874 0.3427 0.0191 -179.6256 -179.9845 0.0792 -0.0162 -179.9525 -46.0912 77.6194 -164.4146 -175.8201 -52.1095 65.8565 71.0214 -165.268 -47.302 -49.1252 73.8825 -167.7756 -173.4898 -50.4821 67.8598 72.5525 -164.4398 -46.0979 -179.9621 0.0398 0.0044 -179.9936 179.9675 0.0072 0.3509 -179.6093 -0.0133 -179.9246 179.6436 -0.2677 0.0075 -179.9737 179.9492 -0.0321 -179.9699 0.0271 -0.0096 179.9874 0.0037 -179.9933 -179.9981 0.0049 0.0056 -179.9837 179.9169 -0.0723 -0.0026 179.9866 179.9786 -0.0321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 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= 23871 NPrTT= 119955 LenC2= 21271 LenP2D= 65207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.56D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00224 0.00308 0.00347 0.00422 0.00528 0.00554 0.00725 0.00812 0.01080 0.01301 0.01337 0.01593 0.01697 0.01773 0.02063 0.02155 0.02156 0.02158 0.02158 0.02158 0.02160 0.02160 0.02166 0.02204 0.02216 0.02220 0.02291 0.02305 0.02332 0.02358 0.02413 0.02513 0.02832 0.03582 0.04143 0.04343 0.04448 0.04796 0.05165 0.05464 0.05489 0.05541 0.05554 0.05597 0.05649 0.05715 0.05775 0.05802 0.06126 0.08157 0.09148 0.09485 0.09836 0.09959 0.10022 0.10134 0.10680 0.10700 0.12883 0.13091 0.13124 0.14886 0.15712 0.15790 0.15942 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16008 0.16012 0.16027 0.16048 0.16061 0.16100 0.16272 0.16325 0.18271 0.18811 0.19170 0.20116 0.20689 0.21487 0.21998 0.22023 0.22248 0.22400 0.22915 0.23497 0.24213 0.24820 0.24972 0.25197 0.25547 0.26752 0.27263 0.28169 0.28623 0.29056 0.29507 0.30218 0.31341 0.31966 0.33160 0.33634 0.33904 0.34034 0.34078 0.34105 0.34116 0.34171 0.34191 0.34195 0.34207 0.34216 0.34238 0.34256 0.34286 0.34323 0.34349 0.34399 0.34463 0.34528 0.34581 0.34882 0.35186 0.35210 0.35262 0.35270 0.35355 0.35465 0.35801 0.35878 0.36063 0.36979 0.37784 0.38777 0.40665 0.41414 0.41584 0.42467 0.42800 0.43338 0.43613 0.45202 0.46386 0.46473 0.46834 0.47674 0.49381 0.49894 0.50147 0.52030 0.52684 0.52889 0.54188 RFO step: Lambda=-1.07745668D-07. 1 2 3 0.00156838 0.00000219 0.00000000 0.00000166 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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0.00025 0.00024 0.00015 0.00032 0.00030 -0.00016 -0.00013 -0.00016 -0.00022 -0.00019 -0.00022 -0.00027 -0.00024 -0.00027 0.00007 0.00002 0.00000 -0.00004 0.00007 0.00006 0.00010 0.00009 -0.00001 -0.00002 0.00006 0.00005 0.00006 0.00003 0.00009 0.00006 -0.00011 -0.00002 -0.00010 -0.00001 0.00007 -0.00002 0.00012 0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00005 0.00002 2.83452 1.87245 2.67165 2.76317 2.66383 2.76624 2.81833 2.81004 2.80520 2.93380 2.94873 2.08917 2.94041 2.08751 2.09557 2.90706 2.93310 2.68692 2.66574 2.68526 2.67702 2.09082 2.08882 2.09019 2.91144 2.12199 2.09004 2.91529 2.11796 2.08504 2.67641 2.67263 2.06138 2.66459 2.07040 2.67277 2.06732 2.08618 2.08800 2.08985 2.08460 2.08876 2.09185 2.66852 2.66239 2.06715 2.67496 2.07127 2.66871 2.07154 2.06762 2.07103 2.09417 2.09263 2.07940 2.09347 2.07946 2.09338 1.86334 2.05224 2.04172 1.99454 2.01247 1.94598 2.00421 1.98828 1.84450 1.89165 1.84875 1.87656 2.06458 1.83315 1.92630 1.87504 1.88519 1.86972 1.90958 1.85332 1.83950 1.95891 1.96412 1.93103 2.11103 2.09870 2.07344 2.05850 2.15597 2.06616 1.94181 1.94028 1.93390 1.88320 1.88298 1.87916 2.00078 1.95255 1.86471 1.90435 1.88610 1.84748 1.96652 1.94985 1.88794 1.91112 1.87911 1.86498 2.02983 2.15277 2.10059 2.10932 2.03979 2.13405 2.11198 2.07374 2.09744 2.10753 2.10013 2.07543 1.92956 1.96569 1.91320 1.88749 1.89394 1.87177 1.89951 1.95974 1.92771 1.89772 1.90361 1.87465 2.16821 2.01932 2.09565 2.09935 2.10768 2.07615 2.09686 2.09147 2.09486 2.10096 2.08840 2.09382 2.08787 2.08014 2.11517 2.08285 2.10026 2.10008 1.94647 1.94313 1.83524 1.91105 1.91277 1.91375 1.94483 1.83590 1.94443 1.91490 1.90569 1.91709 1.49646 -2.66895 -0.61944 -3.00489 0.13978 -1.15473 0.98552 3.05670 -0.02227 3.11558 1.09643 -3.11292 -1.03667 2.91614 -1.17086 0.88534 -1.07816 1.11802 -3.10897 -0.96788 1.21215 -3.05680 2.99452 -1.10864 0.90560 2.65271 -1.47038 0.57755 -1.31866 0.84144 2.88937 -0.95082 -3.04154 1.23192 3.08697 0.99625 -1.01347 1.07754 -1.01318 -3.02290 -1.15523 0.94415 3.03314 1.09910 -3.08470 -0.99571 3.09029 -1.09351 0.99548 1.35986 -0.69277 -2.88469 -2.85446 1.37609 -0.81582 -0.84285 -2.89547 1.19580 3.06795 -0.06599 -1.12942 2.01983 1.08045 -2.05349 -1.13037 1.93313 3.07283 -0.14685 0.86585 -2.35383 0.02972 -3.11484 -3.11941 0.01920 3.12352 -0.02560 -0.01058 3.12348 3.07558 -0.07246 0.00798 -3.14007 -3.06849 0.08817 -0.00531 -3.13184 -0.87213 1.24157 -2.95927 -3.07730 -0.96359 1.11875 1.20483 -2.96466 -0.88231 -0.99988 1.10201 -3.08918 3.10191 -1.07939 1.01260 1.08042 -3.10088 -1.00888 3.12481 -0.01345 -0.01359 3.13134 3.13393 -0.00377 0.00028 -3.13742 -0.00582 3.13614 -3.14088 0.00108 0.00051 -3.13771 3.12725 -0.01097 -3.12840 0.00898 0.00962 -3.13619 -0.00097 -3.13826 3.13735 0.00006 0.00084 3.14137 -3.14111 -0.00059 0.00179 -3.13874 3.13999 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.009852 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.395791e-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 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 7 37 13 25 19 26 5 11 12 6 10 27 7 28 29 8 9 13 14 15 16 30 31 32 17 33 34 18 35 36 20 19 38 21 39 22 40 41 42 43 44 45 46 23 23 47 24 48 24 49 50 51 52 53 54 55 56 57 1.4997 0.9908 1.4138 1.4622 1.4097 1.4638 1.4915 1.487 1.4845 1.5525 1.5604 1.1055 1.556 1.1047 1.109 1.5383 1.5522 1.4218 1.4107 1.421 1.4166 1.1064 1.1054 1.1061 1.5408 1.1229 1.106 1.5427 1.1208 1.1034 1.4163 1.4143 1.0908 1.41 1.0956 1.4144 1.094 1.104 1.1049 1.1059 1.1031 1.1053 1.107 1.4121 1.4089 1.0939 1.4156 1.0961 1.4122 1.0962 1.0941 1.0959 1.1082 1.1074 1.1004 1.1078 1.1004 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 7 13 19 5 5 11 4 4 4 6 6 10 5 5 5 7 7 28 1 1 1 6 6 8 7 7 13 7 7 15 5 5 5 30 30 31 4 4 4 17 17 33 4 4 4 18 18 35 2 2 8 8 8 19 9 9 21 9 9 22 11 11 11 41 41 42 12 12 12 44 44 45 3 3 14 13 13 23 15 15 24 16 16 24 19 19 20 21 21 22 2 2 2 52 52 53 3 3 3 55 55 56 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 37 25 26 11 12 12 6 10 27 10 27 27 7 28 29 28 29 29 6 8 9 8 9 9 13 14 14 15 16 16 30 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 8 20 20 19 38 38 21 39 39 22 40 40 41 42 43 42 43 43 44 45 46 45 46 46 14 23 23 23 47 47 24 48 48 24 49 49 20 50 50 22 51 51 52 53 54 53 54 54 55 56 57 56 57 57 106.7682 117.5725 116.9723 114.272 115.29 111.503 114.8357 113.9237 105.6771 108.3764 105.9327 107.5171 118.2941 105.0329 110.3696 107.4355 108.0088 107.1238 109.421 106.182 105.4015 112.2423 112.5298 110.6305 120.9521 120.252 118.7944 117.9355 123.5389 118.3804 111.2523 111.174 110.8055 107.9013 107.8863 107.667 114.6323 111.8802 106.831 109.1091 108.0724 105.8537 112.6703 111.7161 108.1722 109.5009 107.6747 106.8476 116.3025 123.337 120.3602 120.8544 116.8767 122.2675 121.0096 118.8124 120.177 120.7531 120.3314 118.9099 110.5492 112.6255 109.6233 108.1415 108.5225 107.2427 108.8352 112.2892 110.4523 108.7275 109.0665 107.4072 124.2255 115.698 120.0762 120.2836 120.7584 118.9578 120.1412 119.833 120.0258 120.3772 119.6562 119.9664 119.622 119.1835 121.194 119.3372 120.3373 120.3254 111.5241 111.3307 105.1515 109.4962 109.5928 109.6524 111.4306 105.189 111.4067 109.7161 109.1889 109.8414 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 37 37 37 25 25 13 13 13 26 26 19 19 19 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 4 4 4 10 10 10 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 28 28 28 29 29 29 1 1 6 6 9 9 1 1 6 6 8 8 7 7 14 14 7 7 13 13 7 7 16 16 7 7 15 15 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 2 2 8 8 8 8 38 38 9 9 39 39 9 9 40 40 3 3 14 14 13 13 47 47 15 15 48 48 16 16 49 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 13 13 25 25 25 19 19 26 26 26 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 6 8 9 8 20 52 53 54 14 23 55 56 57 6 10 27 6 10 27 17 33 34 17 33 34 18 35 36 18 35 36 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 1 8 9 1 8 9 1 8 9 13 14 13 14 13 14 15 16 15 16 15 16 2 20 2 20 19 38 19 38 21 39 21 39 22 40 22 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 23 47 23 47 3 23 3 23 24 48 24 48 24 49 24 49 20 50 20 50 19 50 19 50 22 51 22 51 21 51 21 85.4569 -153.1955 -35.7775 -172.0771 8.1025 -66.2297 56.3968 175.0685 -1.2953 178.49 62.8406 -178.337 -59.3771 167.0531 -67.1184 50.6897 -61.8166 64.0118 -178.1801 -55.6514 69.2549 -175.3379 171.4006 -63.6931 51.7141 151.9952 -84.241 33.0865 -75.5663 48.1975 165.5251 -54.4344 -174.2307 70.6235 176.9123 57.116 -58.0298 61.7826 -58.0137 -173.1595 -66.2235 54.0637 173.756 62.9417 -176.771 -57.0787 177.032 -62.6807 57.0116 77.9197 -39.6899 -165.2643 -163.5375 78.853 -46.7215 -48.2847 -165.8942 68.5313 175.7823 -3.7657 -64.6975 115.7545 61.9077 -117.6404 -64.743 110.7983 176.0698 -8.3888 49.6246 -134.834 1.7222 -178.4516 -178.7233 1.1029 178.9507 -1.4793 -0.607 178.963 176.2289 -4.1368 0.4524 -179.9132 -175.821 5.044 -0.2982 -179.4332 -49.9691 71.1276 -169.5623 -176.3209 -55.2241 64.086 69.023 -169.8803 -50.5702 -57.2797 63.1482 -176.9878 177.7386 -61.8335 58.0305 61.9187 -177.6534 -57.7894 179.0346 -0.7719 -0.7788 179.4147 179.5568 -0.2196 0.0104 -179.766 -0.3331 179.6883 -179.9625 0.0589 0.0257 -179.7791 179.1728 -0.632 -179.2378 0.5154 0.557 -179.6897 -0.0597 -179.8079 179.7502 0.0021 0.0506 179.9878 -179.9709 -0.0337 0.1015 -179.8357 179.9057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:17,18,10,26,25,11,12,24,21,22,15,16,23,20,14,6,5,9,19,8,13,7,4,1,3,2/E:(1,2)(6,7)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:57OOONCCCC3C3CCCC3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s7;s5;s4;s4;s2s8;s8;s9;s9;s11;s12;s3s14;s13;s15;s16;s19s20;s21s22;s2;s3;s5;s6;s6;s10;s10;s10;s11;s11;s12;s12;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2344809 0.1788498 0.1415594 -9.94346 -9.94340 -9.94063 -9.93473 -9.90708 -9.89607 -9.89544 -9.89538 -9.89502 -9.89292 -9.89249 -9.89193 -9.88996 -9.88855 -9.88786 -9.88705 -9.87870 -9.87849 -9.86661 -9.86633 -9.86618 -0.98541 -0.97707 -0.93538 -0.84011 -0.78503 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0.00026 0.00378 0.00327 0.00782 0.00285 -0.00441 0.00294 -0.00887 -0.00514 -0.00874 0.02547 -0.00779 -0.01026 -0.00744 0.04237 -0.00654 0.00551 0.00228 0.01426 -0.01514 0.09837 0.01313 -0.00431 -0.00990 0.00013 -0.00224 0.00579 0.00943 0.00537 -0.00249 -0.05014 0.00102 0.03715 -0.01917 0.01160 -0.01541 -0.03483 -0.02644 -0.03710 0.00479 0.04203 -0.00193 -0.01954 0.07639 -0.00358 0.02153 0.00403 0.05797 -0.01851 0.04895 -0.05919 0.04587 -0.09986 0.01927 -0.01534 0.01983 0.01827 -0.10667 -0.01247 -0.02157 0.00576 -0.03344 0.13672 -0.08849 0.10215 -0.36794 -0.75974 0.37299 0.05607 -0.29052 -0.20785 -0.46812 0.35278 -0.17781 -0.15495 -0.10810 -0.07603 -0.39724 -0.07238 0.02403 0.04370 -0.08655 0.35638 -0.12737 -0.32629 0.29056 0.36608 -0.11690 0.33693 -0.27659 -0.43976 -0.36769 0.16039 0.68391 -0.13369 -0.61733 0.34666 0.07134 -0.08797 0.45319 -0.54211 0.22854 0.70324 -0.27099 0.08501 0.53344 0.08507 0.54946 -0.12207 0.26386 0.15106 -0.06924 -0.17874 -0.37348 0.01103 0.00167 0.15869 0.07300 -0.00399 -0.14898 0.01347 0.06925 -0.01935 0.00782 -0.05418 0.14189 0.23495 0.02837 0.18716 -0.02358 -0.13744 -0.15958 -0.14221 -0.09561 -0.08899 0.17589 0.03079 -0.20923 0.09582 -0.01676 -0.01145 -0.24569 0.13421 -0.05073 0.19637 0.09529 0.11666 0.02737 -0.09824 -0.06926 0.04043 -0.03546 -0.10644 0.11055 -0.06041 0.06020 -0.05389 -0.04922 0.15113 0.13768 -0.18146 -0.06592 -0.07251 0.03977 0.16456 -0.06258 -0.11569 0.05859 0.08250 0.01700 -0.00345 0.04555 0.10071 0.09982 0.00784 -0.04326 0.22606 -0.09974 0.11164 -0.04609 0.04022 -0.03221 0.00964 0.09468 0.19717 0.04723 -0.00972 -0.05599 -0.31170 -0.14752 -0.44036 -0.48923 0.86952 0.25520 -0.42521 -0.62674 0.15911 0.53021 -0.01863 0.23898 0.53890 0.16643 -0.18710 0.05622 -0.15885 0.02815 0.43452 -0.14209 -0.12233 -0.22122 0.33801 -0.44559 0.46097 -0.04991 0.08382 -0.84767 -0.04163 0.22362 -0.16609 -0.75855 0.08682 -0.30624 0.00974 0.05967 -0.69580 0.88189 0.23203 0.00799 0.36205 0.60495 0.52998 -0.20929 -0.04250 -0.68926 0.52350 0.19576 -0.07468 0.72465 0.21446 -0.33703 -0.69494 -0.36102 -0.44778 -0.31600 -0.10499 -0.15514 -0.14546 -0.10437 -0.09057 0.10477 -0.12295 0.01214 -0.14261 -0.09844 -0.07826 0.34821 -0.14060 0.10300 -0.00058 -0.00423 -0.06264 0.08174 -0.16195 0.02169 0.00349 0.00342 -0.02690 0.01217 -0.02405 -0.00706 0.02380 0.00434 0.02687 -0.01700 -0.02343 -0.01749 -0.02703 -0.00648 -0.01070 -0.03382 0.00231 0.04285 -0.01662 -0.01967 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -0.6998 -1.2852 1.5167 2.1076 -148.5421 -156.2133 -143.6842 -2.2079 -6.0858 1.3133 0.9378 -6.7334 5.7956 -2.2079 -6.0858 1.3133 -69.8103 -7.7713 -5.5810 -33.1342 5.7319 -8.0641 -33.6310 42.0692 12.8853 -13.9163 -5661.0202 -4141.7823 -1970.0398 146.7201 37.2768 14.1033 95.0461 -63.1600 -0.0038 -1670.8354 -1252.6604 -960.9215 -52.3282 -64.1363 28.2218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:17,18,10,26,25,11,12,24,21,22,15,16,23,20,14,6,5,9,19,8,13,7,4,1,3,2/E:(1,2)(6,7)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:57OOONCCCC3C3CCCC3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s7;s5;s4;s4;s2s8;s8;s9;s9;s11;s12;s3s14;s13;s15;s16;s19s20;s21s22;s2;s3;s5;s6;s6;s10;s10;s10;s11;s11;s12;s12;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2384832 0.1700943 0.1444532 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= 310 311 311 311 311 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 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= 23871 NPrTT= 119955 LenC2= 21253 LenP2D= 65095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.26D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 308 311 311 311 311 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1135.23808133426 -1135.40307924796 -0.164997913704 -1135.72378148315 -0.320702235187 -1135.73967679275 -0.015895309604 -1135.74906186563 -0.009385072880 -1135.74999301214 -0.000931146512 -1135.75006483644 -0.000071824295 -1135.75007200525 -0.000007168809 -1135.75005292515 0.000019080097 -1135.75005302188 -0.000000096725 -1135.75005334253 -0.000000320656 -1135.75005417849 -0.000000835953 -1135.75005419517 -0.000000016689 -1135.75005419637 -0.000000001197 -1135.75005419657 -0.000000000201 -1135.75005419646 0.000000000115 -1135.75005420 16 1.132034347854e+03 -7.778710817278e+03 2.945391641744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369366490. IVT= 335512 IEndB= 335512 NGot= 2818572288 MDV= 1466054771 LenX= 1466054771 LenY= 1465950646 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75334883e-01 -5.05651322e-01 5.96712734e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016635454 0.018564819 -0.025916995 -0.012583350 -0.036323196 0.004328995 0.013277197 0.035697741 -0.002662650 0.003847761 -0.001250803 -0.005095730 -0.014221424 -0.010588662 0.002095888 -0.002636691 0.004988356 0.009767963 -0.000810817 -0.007351730 0.020361540 -0.002431356 -0.055855100 -0.022138235 0.053667707 0.004462350 0.026303835 -0.020682873 0.003137999 0.032268101 0.007997292 0.019595965 -0.021954712 0.007063065 -0.002371994 -0.023599782 -0.000540475 0.035318122 0.016294298 0.004533923 0.008266805 -0.002930563 -0.016885558 0.011565903 -0.021751627 -0.026662456 -0.019452911 0.010713442 0.010631593 0.006034782 0.009000980 0.004472793 -0.006810525 -0.010088579 -0.004179166 -0.011307581 0.000524296 0.007858868 0.020267661 -0.001796578 -0.005019168 0.006708842 -0.010796387 -0.008515001 -0.008527099 0.005325476 0.002397499 0.012927407 0.002282915 -0.014268319 -0.003261960 -0.000820699 -0.012770098 -0.006220488 0.013719226 0.012048074 0.006454193 -0.014238700 0.003879370 0.007138517 -0.003330443 -0.003782496 0.004034055 0.003439350 -0.001450760 -0.006117938 -0.004655338 0.000847329 -0.005101175 -0.003937697 0.007632165 0.000791411 -0.003274755 -0.003901232 0.000912607 0.007508407 0.004445740 -0.008643179 0.011108307 0.000867723 -0.005190628 -0.006595484 0.001818255 -0.007821289 0.011830540 -0.008518986 0.003020533 0.003182164 -0.004670754 -0.012035521 -0.004278252 -0.000555872 -0.007543865 -0.001913053 0.006620203 0.003440400 -0.000703813 0.008058100 0.001062425 0.003863573 -0.005649001 0.001063975 -0.003355916 -0.003548769 0.003337084 0.005713154 0.007201367 0.002061899 0.000619814 -0.000952308 0.005482247 -0.002727704 0.006156378 0.001130592 0.000174215 -0.000987796 -0.006975269 -0.002753887 -0.003799988 -0.001109910 0.004474651 -0.003657593 0.003210417 -0.005105205 -0.004094104 -0.004447960 0.003795282 0.002310083 0.005325256 -0.000908746 -0.006844850 -0.000990089 -0.001091352 0.004994296 0.007649406 0.003499712 -0.001134912 0.009124323 -0.000929410 -0.002175340 -0.006496983 -0.000277087 -0.004477568 -0.007680658 -0.003404864 0.001951980 0.006474846 0.000072289 0.001194865 -0.009774424 0.000765830 0.055855100 0.011847206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1135.79897926927 -1135.79901297187 -0.000033702603 -1135.79901250995 0.000000461923 -1135.79901327072 -0.000000760772 -1135.79901331910 -0.000000048379 -1135.79901333500 -0.000000015904 -1135.79901333582 -0.000000000812 -1135.79901333583 -0.000000000009 -1135.79901333583 -0.000000000001 -1135.79901334 9 1.129964679776e+03 -7.721397933358e+03 2.918118063717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369366490. IVT= 335512 IEndB= 335512 NGot= 2818572288 MDV= 1466054771 LenX= 1466054771 LenY= 1465950646 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 V V V V V V V V V V -18.784579 -18.776854 -18.751309 -13.964464 -9.964142 -9.950767 -9.946759 -9.946493 -9.937416 -9.912622 -9.911298 -9.905375 -9.903983 -9.903644 -9.902569 -9.901917 -9.901710 -9.899645 -9.899526 -9.898280 -9.894651 -9.888155 -9.884169 -9.871883 -9.868521 -9.864641 -0.958918 -0.951172 -0.920112 -0.816153 -0.775198 -0.766489 -0.717274 -0.686838 -0.676883 -0.671495 -0.669102 -0.668346 -0.642694 -0.634328 -0.621057 -0.603092 -0.577904 -0.550737 -0.541754 -0.539222 -0.533794 -0.529751 -0.502625 -0.476974 -0.463963 -0.463348 -0.448773 -0.442426 -0.420811 -0.418234 -0.412621 -0.406199 -0.399629 -0.398955 -0.397106 -0.386842 -0.383514 -0.382372 -0.378973 -0.372296 -0.371091 -0.368563 -0.357896 -0.350866 -0.341770 -0.338248 -0.333365 -0.328473 -0.322775 -0.320409 -0.313935 -0.312649 -0.312093 -0.303748 -0.299010 -0.294388 -0.292195 -0.287203 -0.284151 -0.276475 -0.272996 -0.270699 -0.263052 -0.258907 -0.234066 -0.228426 -0.222104 -0.213748 -0.205267 -0.164863 -0.137426 -0.040854 -0.035218 -0.025661 -0.006170 0.043622 0.054215 0.058234 0.077162 0.083059 0.088022 0.095062 0.095891 0.103244 0.106400 0.113067 0.114537 0.118289 0.126132 0.128708 0.131662 0.133774 0.136599 0.142497 0.144583 0.149806 0.153196 0.156818 0.157975 0.162859 0.163820 0.169131 0.170104 0.172181 0.176168 0.179840 0.182392 0.184555 0.188712 0.191652 0.195329 0.200551 0.202940 0.205531 0.209400 0.211502 0.214365 0.217806 0.222360 0.228252 0.229971 0.234108 0.240616 0.242996 0.246750 0.256467 0.263416 0.267806 0.272068 0.276125 0.282309 0.285863 0.290598 0.297696 0.302805 0.305817 0.310786 0.312465 0.316229 0.322892 0.328785 0.331021 0.336534 0.339757 0.345802 0.350962 0.354707 0.363861 0.368259 0.368699 0.370514 0.373297 0.380120 0.382746 0.390595 0.394518 0.397748 0.402616 0.406523 0.411959 0.419166 0.422390 0.429180 0.430651 0.438615 0.441838 0.451208 0.454622 0.457351 0.459748 0.471571 0.475809 0.483044 0.492515 0.498552 0.509700 0.517208 0.522331 0.524899 0.537683 0.542725 0.551646 0.566207 0.582108 0.590930 0.597453 0.602459 0.611393 0.623574 0.628479 0.636537 0.649737 0.657298 0.666710 0.675984 0.698462 0.703146 0.707741 0.728336 0.740045 0.763240 0.777593 0.794121 0.807835 0.824990 0.828563 0.849055 0.867479 0.876721 0.885028 0.902632 0.906013 0.916048 0.925047 0.935824 0.944211 0.955307 0.960342 0.962753 0.969164 0.981431 0.989535 1.000999 1.012998 1.019420 1.029995 1.037607 1.051351 1.053423 1.055753 1.063193 1.070404 1.073427 1.078191 1.088898 1.093865 1.100879 1.109752 1.126158 1.133460 1.135131 1.154019 1.164971 1.169162 1.176784 1.193240 1.208484 1.221047 1.224303 1.230241 1.255195 1.261728 1.275103 1.295199 1.303435 1.317058 1.323141 1.352381 1.374731 1.391475 1.407942 1.443027 1.473473 1.505490 1.533340 1.557218 1.616677 1.796699 1.843645 1.865713 22.311113 22.392494 22.518239 22.524599 22.533314 22.565713 22.569840 22.586580 22.591135 22.607306 22.621063 22.660170 22.665649 22.672157 22.677968 22.692746 22.713413 22.728310 22.744264 22.758759 22.791458 22.824398 31.581041 41.569901 41.585627 41.597684 29.116274 29.116631 29.117255 22.049176 15.959401 15.954738 15.958292 15.956227 15.958331 15.959002 15.954382 15.952788 15.955306 15.956122 15.955684 15.958919 15.954286 15.954117 15.958940 15.954098 15.954317 15.952482 15.955227 15.956210 15.956706 15.956899 2.525409 2.535907 2.468053 1.693668 1.552650 1.562644 1.558238 1.499575 1.675179 1.616211 1.396007 1.644937 1.616174 1.545225 1.475714 1.685472 1.521303 1.381293 1.414832 1.467229 1.463090 1.517058 1.669119 1.303287 1.233185 1.413878 1.731763 1.305276 1.096250 1.370918 1.279257 1.158075 1.330339 1.164144 1.203450 1.114438 1.346499 1.266462 1.235959 1.128841 1.227793 1.171709 1.523871 1.410138 1.154231 1.140588 1.083690 1.267040 1.155229 1.117352 1.317252 1.373092 1.263220 1.368546 1.220058 1.229563 1.438550 1.453229 1.416648 2.116631 1.551395 1.677056 1.442194 1.757108 1.915407 1.568731 1.229920 1.351599 1.805543 1.888480 1.747660 1.485454 1.383412 1.463027 1.771853 1.825003 1.602773 1.739402 1.234056 1.347216 1.199292 1.233956 1.165299 1.143138 1.547696 1.602427 1.255313 1.393906 1.440556 1.525181 1.176011 1.262713 1.381453 1.342011 1.215017 1.324939 1.227720 1.439403 1.251723 1.190701 1.113389 1.246931 1.138433 1.220350 1.780919 1.135324 1.234836 1.451126 1.247002 1.484972 1.233875 1.606343 1.204818 1.429906 1.323682 1.260852 1.353370 1.218330 1.371525 1.455900 1.410860 1.431501 1.459254 1.337288 1.387528 1.477528 1.571172 1.566083 1.550067 1.353789 1.595630 1.718954 1.479827 1.443957 1.860986 1.515007 1.686871 1.615772 1.592826 1.716622 1.691761 1.622549 1.486949 1.534608 1.621712 1.714869 1.584723 1.975567 1.917442 1.814618 1.685350 1.919415 1.788412 1.776465 1.825192 1.926093 1.876501 1.869846 2.160692 2.043185 1.911561 1.792967 1.843755 2.298544 2.103476 2.005195 1.886895 2.116986 2.018996 2.175836 1.944997 2.014881 2.089793 2.182159 2.140448 2.152919 2.131594 1.960265 1.883962 2.010502 2.002146 1.985610 2.084668 1.946401 2.096100 2.182130 2.075896 2.151968 2.811093 2.045635 3.137567 2.278692 2.051712 2.160252 2.203210 2.248599 2.176401 2.429837 2.745024 2.515171 2.491714 2.418824 2.393069 2.628996 2.739361 2.726040 2.760372 2.892718 2.832967 2.629213 2.801525 2.790711 2.952886 2.900469 2.848451 2.964109 2.896126 2.807052 2.920416 2.924768 2.855906 2.830160 2.752807 2.919735 2.850126 2.779006 2.807977 2.803529 2.687707 2.852050 2.748841 2.703066 2.696491 2.690894 2.755190 2.787994 2.719601 2.654492 2.742739 2.778138 2.777836 2.607916 2.797926 2.754980 2.641504 2.718040 2.778814 2.766723 2.867589 2.762498 2.748448 2.772366 2.865070 2.912585 2.916122 2.820998 2.788462 2.947299 2.973935 2.948670 2.877530 3.074142 3.384432 3.057460 3.105598 3.561423 3.497277 5.304261 5.339805 5.417138 57.408125 57.405791 57.394634 57.395226 57.397220 57.406356 57.411074 57.408436 57.411262 57.404262 57.405666 57.400049 57.379846 57.397167 57.390357 57.397133 57.393754 57.403241 57.400749 57.391317 57.378997 57.391069 80.071494 105.842393 105.843464 105.838788 1.129964679776D+03 PT20483S 2017-08-28T07:37:23.000+02:00 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13225 0.85947 0.93699 0.92851 1.26789 1.09708 1.10649 0.45314 0.30174 0.35471 1.13218 0.85948 0.93365 0.89602 1.19415 1.20191 1.08525 0.34990 0.37200 0.23182 1.13219 0.85949 0.93749 0.87945 1.19187 1.20078 1.08574 0.34942 0.37098 0.23102 1.15941 0.83076 0.83574 0.77739 0.92455 1.00009 1.09933 0.04225 0.12734 0.22831 1.17430 0.81393 0.72747 0.59384 0.84935 0.93670 0.82638 -0.00661 0.12030 -0.01220 1.17425 0.81397 0.71655 0.70267 0.87782 0.89196 0.90531 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256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13237 0.85938 0.94271 0.94309 1.21075 1.16269 1.05581 0.43463 0.38066 0.34607 1.13231 0.85937 0.93980 0.91756 1.19496 1.16455 1.07331 0.37634 0.37844 0.25461 1.13233 0.85937 0.94412 0.90419 1.20030 1.16947 1.05907 0.38426 0.37918 0.24068 1.15938 0.83091 0.82418 0.78536 0.92946 1.03709 1.04629 0.08233 0.19070 0.21588 1.17438 0.81396 0.72614 0.60593 0.82531 0.92710 0.82657 -0.00277 0.11156 0.02255 1.17428 0.81402 0.71858 0.68222 0.88462 0.88372 0.89846 0.13313 0.17844 0.12256 1.17449 0.81359 0.73301 0.64737 0.86233 0.88431 0.75076 -0.04088 0.11724 0.00043 1.17433 0.81374 0.74536 0.47315 0.84255 0.88070 0.87938 0.09288 -0.12750 -0.04833 1.17442 0.81385 0.75185 0.44115 0.88777 0.85206 0.83573 -0.13217 -0.04645 0.04020 1.17425 0.81426 0.72229 0.70884 0.91734 0.89721 0.89085 0.23117 0.20305 0.19624 1.17434 0.81421 0.73265 0.60915 0.81960 0.87968 0.92334 0.10901 0.08998 0.15429 1.17434 0.81423 0.73293 0.61605 0.93855 0.82333 0.86339 0.15211 0.11474 0.06728 1.17439 0.81374 0.76186 0.40126 0.81182 0.90617 0.82869 0.12990 -0.01734 0.02159 1.17429 0.81391 0.74305 0.58624 0.82907 0.90456 0.91149 0.20666 0.05876 0.26597 1.17438 0.81398 0.75272 0.54761 0.92196 0.85786 0.83411 0.04457 0.21446 0.20163 1.17437 0.81400 0.75008 0.57124 0.91637 0.85916 0.84276 0.03029 0.23120 0.22738 1.17423 0.81431 0.72334 0.70399 0.91993 0.87341 0.91637 0.22379 0.14691 0.22786 1.17426 0.81431 0.72568 0.68809 0.91926 0.91615 0.86735 0.23678 0.22528 0.14802 1.17443 0.81397 0.76881 0.32509 0.80158 0.90623 0.83295 0.13009 -0.03822 -0.03681 1.17430 0.81406 0.74402 0.54365 0.84093 0.89874 0.90087 0.20613 0.06203 0.16227 1.17441 0.81412 0.75381 0.53314 0.91576 0.85352 0.83712 0.01543 0.14483 0.19342 1.17441 0.81410 0.75269 0.53555 0.91455 0.85808 0.83338 0.04992 0.16099 0.15352 1.17433 0.81406 0.74578 0.57776 0.82961 0.92963 0.86954 0.18625 0.15638 0.09970 1.17442 0.81415 0.75487 0.54012 0.93079 0.84478 0.82656 0.14504 0.08772 0.12958 1.17435 0.81430 0.74761 0.68737 0.90993 0.91040 0.81419 0.17167 0.18502 0.12337 1.17435 0.81431 0.74801 0.68718 0.92662 0.91475 0.79286 0.18530 0.18075 0.11511 0.52017 0.24301 0.51020 0.26322 0.51411 0.29520 0.51181 0.27161 0.51189 0.26411 0.51017 0.27750 0.51254 0.32090 0.51826 0.28257 0.51344 0.31409 0.51937 0.27505 0.48730 0.16843 0.50838 0.18565 0.51438 0.22294 0.51963 0.22843 0.50833 0.23805 0.51320 0.27437 0.51013 0.28032 0.50730 0.24214 0.51329 0.28410 0.51023 0.29140 0.51604 0.24845 0.51627 0.25894 0.51657 0.26111 0.51206 0.24193 0.51611 0.25681 0.51236 0.27217 0.51128 0.26492 0.51338 0.24648 0.51220 0.26789 0.51365 0.24814 0.51139 0.26191 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 50 51 52 53 54 55 56 57 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.468154 -0.291236 -0.272963 -0.101578 -0.030740 -0.490037 0.057342 0.273734 0.381591 -0.755498 -0.306245 -0.296946 0.167908 -0.494001 -0.363291 -0.416848 -0.724137 -0.715199 0.321862 -0.346995 -0.235555 -0.247187 -0.383037 -0.248016 -0.538223 -0.539246 0.236826 0.226578 0.190692 0.216587 0.223996 0.212328 0.166564 0.199166 0.172468 0.205574 0.344273 0.305966 0.262680 0.251933 0.253620 0.212422 0.209542 0.250559 0.202611 0.198372 0.235511 0.224787 0.222319 0.246005 0.227081 0.215469 0.223804 0.240139 0.219904 0.238209 0.226708 0.00000 -5.74018737e-01 -4.00166612e-01 4.87249984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4590 -1.0171 1.2385 2.1673 -148.8284 -155.9398 -144.2128 -0.3861 -5.4261 2.6638 0.8319 -6.2795 5.4476 -0.3861 -5.4261 2.6638 -96.7681 16.0973 -6.8920 -44.2447 10.3991 -14.6584 -28.4030 46.6181 17.4165 -7.8131 -5734.4151 -3757.1185 -2245.6423 -8.9481 36.3654 -131.2392 224.1152 -99.3432 111.0525 -1638.0882 -1334.6548 -969.6528 -20.4804 -52.4096 -24.2912 0 -1135.7990133 5.222E-9 1.929E-5 0.6184943,-4.6686268,4.0501325,-0.2870792,-4.0341775,1.9804639 C01 [X(C22H31N1O3)] -0.5740187 -0.4001666 0.48725 @ 0.000007994 0.000005658 -0.000023723 -0.000015165 0.000043519 -0.000014097 -0.000007746 -0.000048417 0.000005655 -0.000032281 -0.000043795 0.000015740 -0.000024309 0.000020153 0.000028771 0.000045069 -0.000006261 -0.000015875 -0.000060484 -0.000001834 0.000011075 0.000037489 0.000041344 -0.000020137 0.000022559 0.000000492 0.000007168 -0.000002686 -0.000000146 0.000013162 0.000034888 0.000008309 0.000001229 0.000043434 -0.000021164 -0.000029816 -0.000010004 0.000004896 0.000054182 -0.000012824 -0.000023195 0.000031405 -0.000007262 -0.000008819 0.000003418 -0.000061889 -0.000012704 -0.000010150 0.000009998 -0.000015828 0.000005677 -0.000027860 -0.000044477 -0.000005130 0.000002151 0.000038438 -0.000001406 0.000004044 -0.000005019 -0.000015779 -0.000009983 -0.000018221 0.000013379 0.000046233 0.000005164 0.000006776 -0.000002037 -0.000026561 -0.000006659 0.000017223 0.000014597 -0.000007724 0.000004280 -0.000058407 0.000017782 0.000012751 0.000051920 -0.000006392 -0.000015570 0.000004223 -0.000002521 -0.000002181 -0.000001313 -0.000006866 0.000004587 0.000033640 0.000016238 0.000012409 0.000004867 0.000004908 -0.000012556 -0.000006470 -0.000016345 0.000019604 -0.000000425 -0.000030357 -0.000003087 0.000002461 -0.000023456 -0.000003513 0.000023916 0.000019895 -0.000006798 0.000004416 -0.000023212 0.000025407 0.000026629 -0.000013362 -0.000006072 -0.000000308 -0.000004248 -0.000014079 0.000007860 0.000011174 -0.000004395 -0.000009525 0.000003778 0.000008320 0.000001693 -0.000006600 0.000003956 0.000003741 0.000002788 0.000003975 -0.000011805 -0.000015411 -0.000025610 -0.000001734 -0.000013880 0.000007701 0.000004293 0.000002948 -0.000015830 0.000007469 0.000001583 0.000006434 0.000034734 0.000017017 0.000004359 -0.000014592 -0.000012918 0.000005749 -0.000006340 0.000011814 0.000009255 0.000002227 -0.000005184 -0.000006579 -0.000007486 0.000005985 0.000008653 -0.000003756 0.000006703 -0.000002546 0.000000780 -0.000002100 -0.000003487 -0.000005730 0.000013319 0.000012726 0.000009830 -0.000008803 0.000000761 0.000000592 0.000003724 -0.000018963 -0.000009433 0.000011838 -0.000006213 0.000005904 -0.000006980 326.24029999999976 AuxInfo=1/0/N:17,18,10,26,25,11,12,24,21,22,15,16,23,20,14,6,5,9,19,8,13,7,4,1,3,2/E:(1,2)(6,7)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:57OOONCCCC3C3CCCC3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s7;s5;s4;s4;s2s8;s8;s9;s9;s11;s12;s3s14;s13;s15;s16;s19s20;s21s22;s2;s3;s5;s6;s6;s10;s10;s10;s11;s11;s12;s12;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000120816 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H31NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:17,18,10,26,25,11,12,24,21,22,15,16,23,20,14,6,5,9,19,8,13,7,4,1,3,2/E:(1,2)(6,7)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:57OOONCCCC3C3CCCC3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s7;s5;s4;s4;s2s8;s8;s9;s9;s11;s12;s3s14;s13;s15;s16;s19s20;s21s22;s2;s3;s5;s6;s6;s10;s10;s10;s11;s11;s12;s12;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28850.inp" -scrdir="/scratch/" chk=000120816-Freq.chk nprocshared=12 mem=21GB #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 000120816 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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| 0.000229 0.000072 0.080902 0.022911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.958343e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2537.5161316817 322 748 322 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C22H31NO3 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 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:17,18,10,26,25,11,12,24,21,22,15,16,23,20,14,6,5,9,19,8,13,7,4,1,3,2/E:(1,2)(6,7)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:57OOONCCCC3C3CCCC3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s7;s5;s4;s4;s2s8;s8;s9;s9;s11;s12;s3s14;s13;s15;s16;s19s20;s21s22;s2;s3;s5;s6;s6;s10;s10;s10;s11;s11;s12;s12;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2384832 0.1700943 0.1444532 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= 23871 NPrTT= 119955 LenC2= 21253 LenP2D= 65095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.26D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 308 309 309 310 311 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1135.32710137396 -1135.47216048994 -0.145059115986 -1135.76807605766 -0.295915567720 -1135.78697187773 -0.018895820073 -1135.79798362980 -0.011011752067 -1135.79902745251 -0.001043822711 -1135.79912766801 -0.000100215500 -1135.79913719215 -0.000009524143 -1135.79904971947 0.000087472680 -1135.79904987558 -0.000000156110 -1135.79905043765 -0.000000562065 -1135.79905093995 -0.000000502305 -1135.79905098102 -0.000000041062 -1135.79905098263 -0.000000001611 -1135.79905098305 -0.000000000419 -1135.79905098297 0.000000000079 -1135.79905098308 -0.000000000113 -1135.79905098 17 1.129964430951e+03 -7.721397270750e+03 2.918117657134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369367030. IVT= 336052 IEndB= 336052 NGot= 2818572288 MDV= 1466054231 LenX= 1466054231 LenY= 1465950106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 2818571392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369047518. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.05D+02 7.80D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.01D+02 2.01D+00. 171 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 4.01D-01 4.76D-02. 171 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.44D-04 9.19D-04. 91 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.95D-08 8.96D-06. 5 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 2.09D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 1.71D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 783 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.960 23.334 246.474 -15.315 -8.276 229.276 470.652 65.991 455.706 -49.744 -28.010 412.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8725S 2017-08-28T07:49:42.000+02:00 -18.78457 -18.77685 -18.75130 -13.96451 -9.96415 -9.95078 -9.94676 -9.94651 -9.93741 -9.91263 -9.91128 -9.90538 -9.90398 -9.90364 -9.90256 -9.90193 -9.90170 -9.89966 -9.89952 -9.89827 -9.89466 -9.88817 -9.88418 -9.87190 -9.86853 -9.86464 -0.95891 -0.95117 -0.92011 -0.81616 -0.77520 -0.76650 -0.71728 -0.68684 -0.67688 -0.67149 -0.66910 -0.66835 -0.64269 -0.63433 -0.62106 -0.60309 -0.57791 -0.55074 -0.54176 -0.53923 -0.53379 -0.52975 -0.50263 -0.47698 -0.46397 -0.46335 -0.44877 -0.44243 -0.42081 -0.41824 -0.41262 -0.40620 -0.39963 -0.39895 -0.39710 -0.38685 -0.38351 -0.38237 -0.37897 -0.37230 -0.37109 -0.36856 -0.35790 -0.35087 -0.34178 -0.33825 -0.33337 -0.32848 -0.32278 -0.32040 -0.31394 -0.31265 -0.31209 -0.30375 -0.29901 -0.29439 -0.29219 -0.28721 -0.28416 -0.27647 -0.27300 -0.27070 -0.26306 -0.25891 -0.23406 -0.22842 -0.22210 -0.21375 -0.20526 -0.16487 -0.13746 -0.04085 -0.03521 -0.02567 -0.00618 0.04362 0.05421 0.05823 0.07716 0.08305 0.08802 0.09506 0.09589 0.10324 0.10640 0.11306 0.11453 0.11828 0.12613 0.12870 0.13166 0.13378 0.13660 0.14250 0.14458 0.14981 0.15319 0.15681 0.15798 0.16284 0.16381 0.16913 0.17010 0.17218 0.17617 0.17983 0.18239 0.18456 0.18870 0.19165 0.19533 0.20055 0.20294 0.20553 0.20940 0.21151 0.21437 0.21782 0.22235 0.22825 0.22998 0.23411 0.24061 0.24300 0.24673 0.25646 0.26341 0.26780 0.27206 0.27611 0.28231 0.28587 0.29060 0.29767 0.30282 0.30580 0.31077 0.31246 0.31622 0.32290 0.32879 0.33100 0.33649 0.33976 0.34579 0.35097 0.35470 0.36385 0.36825 0.36869 0.37049 0.37328 0.38013 0.38273 0.39060 0.39449 0.39775 0.40263 0.40652 0.41196 0.41916 0.42239 0.42921 0.43063 0.43859 0.44181 0.45118 0.45459 0.45734 0.45973 0.47157 0.47581 0.48302 0.49251 0.49854 0.50968 0.51721 0.52232 0.52491 0.53769 0.54272 0.55160 0.56620 0.58210 0.59090 0.59742 0.60246 0.61139 0.62357 0.62846 0.63654 0.64973 0.65727 0.66671 0.67595 0.69844 0.70314 0.70773 0.72834 0.74003 0.76325 0.77759 0.79410 0.80785 0.82500 0.82856 0.84904 0.86748 0.87671 0.88503 0.90264 0.90602 0.91606 0.92506 0.93583 0.94420 0.95532 0.96033 0.96278 0.96918 0.98143 0.98953 1.00099 1.01300 1.01941 1.02999 1.03760 1.05133 1.05342 1.05575 1.06318 1.07040 1.07343 1.07819 1.08889 1.09388 1.10088 1.10974 1.12616 1.13345 1.13513 1.15403 1.16495 1.16916 1.17677 1.19324 1.20850 1.22104 1.22430 1.23024 1.25520 1.26173 1.27511 1.29520 1.30344 1.31705 1.32316 1.35237 1.37472 1.39147 1.40794 1.44301 1.47348 1.50547 1.53334 1.55722 1.61667 1.79670 1.84364 1.86571 22.31111 22.39249 22.51824 22.52460 22.53331 22.56572 22.56984 22.58657 22.59113 22.60730 22.62106 22.66018 22.66564 22.67215 22.67796 22.69275 22.71340 22.72830 22.74425 22.75876 22.79147 22.82439 31.58100 41.56990 41.58563 41.59769 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 50 51 52 53 54 55 56 57 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.468108 -0.291193 -0.272929 -0.101473 -0.030565 -0.489752 0.056871 0.274071 0.381890 -0.755560 -0.306369 -0.296869 0.167721 -0.494462 -0.363318 -0.417028 -0.724174 -0.715141 0.321770 -0.346989 -0.235606 -0.247160 -0.382957 -0.248046 -0.538323 -0.539274 0.236780 0.226532 0.190653 0.216583 0.223999 0.212328 0.166539 0.199203 0.172445 0.205543 0.344270 0.306255 0.262710 0.251951 0.253645 0.212418 0.209556 0.250559 0.202586 0.198356 0.235548 0.224825 0.222324 0.245948 0.227082 0.215487 0.223832 0.240157 0.219922 0.238209 0.226728 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 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.123838 -0.291193 -0.272929 -0.101473 0.206216 -0.072566 0.056871 0.274071 0.381890 -0.102650 0.059373 0.081119 0.167721 -0.188207 -0.100608 -0.165077 -0.048554 -0.063640 0.321770 -0.111441 -0.010781 -0.024837 -0.137010 -0.020964 0.141154 0.145585 0.00000 -6.28887210e-01 -4.21302829e-01 3.92683046e-01 2.86959702e+02 2.33336810e+01 2.46474287e+02 -1.53151951e+01 -8.27636306e+00 2.29275588e+02 -9.1538 -0.0001 0.0004 0.0005 4.1464 6.3467 22.2786 24.7305 29.9990 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3458 24.0409 29.8714 51.1296 54.0153 61.2668 69.2503 75.6620 83.1746 90.3806 107.5328 117.7409 139.8404 143.1708 156.7613 167.4848 176.5063 197.9361 209.3613 221.0146 229.2514 245.4481 248.1524 261.8668 267.1157 275.8633 279.8336 293.6447 318.9309 326.7013 342.8672 362.7274 381.1617 394.1133 401.8980 425.2844 445.6234 468.0912 472.3360 508.0482 530.1128 542.9329 563.8180 592.9111 615.9253 619.9146 652.3995 669.8453 685.9019 703.3187 715.7117 739.7089 775.9007 783.0329 797.8093 801.4472 815.2855 842.1350 853.7608 867.1733 899.2815 915.9719 919.6398 923.6054 930.7475 938.7823 957.8406 979.8953 988.3857 990.7389 995.5865 1003.6011 1015.9575 1030.1222 1054.3527 1060.1381 1065.4111 1078.5994 1086.4235 1092.3737 1113.0499 1114.7219 1115.3623 1123.9609 1145.7794 1151.0770 1157.9213 1163.9962 1169.8535 1171.3858 1187.6830 1192.8822 1201.2300 1206.2889 1238.3479 1243.3132 1278.0287 1283.1871 1289.5798 1305.9673 1313.6621 1325.1757 1350.9569 1360.2448 1365.5559 1371.6027 1374.6044 1378.0916 1380.4661 1384.2782 1390.8020 1411.6726 1434.0252 1438.0018 1442.7420 1446.8151 1464.4926 1466.2868 1466.3533 1467.9079 1470.1996 1471.3881 1472.3803 1475.0595 1476.9082 1480.7516 1485.3640 1489.0924 1494.3829 1500.8659 1589.1622 1594.8810 1608.7240 1617.2495 2822.3545 2845.5785 2955.1044 2956.0735 2970.0797 2978.6147 2979.2569 2983.8399 3016.6142 3020.3386 3041.2897 3042.0276 3046.1748 3055.7324 3067.5221 3068.7723 3071.1253 3073.5952 3090.7947 3096.7008 3118.5629 3118.8425 3120.3584 3129.4505 3143.9296 3151.3459 3153.0744 3164.1060 3172.3527 3194.5629 3557.5959 3.7430 4.0306 3.7995 3.7971 3.5104 2.8663 3.3048 2.7577 2.9612 2.2473 3.7267 2.5251 1.7720 2.3289 3.8501 3.2118 3.3663 1.4566 1.3925 1.4318 1.7301 1.2837 1.7099 3.2207 1.9722 1.8103 3.0497 3.1883 3.5534 2.2695 3.0777 3.6279 4.6453 3.0666 2.8657 4.7501 2.9333 4.0534 3.6466 2.9653 2.8689 3.1305 3.6017 3.9308 5.5794 4.5258 5.0764 5.8516 3.0162 1.6619 5.2065 4.0570 2.1166 1.2067 1.1896 1.4889 3.7792 2.6529 1.2654 2.0839 1.5152 1.9358 1.8426 1.3609 1.9228 1.8098 2.4262 1.3889 7.9554 6.0614 1.3207 5.8058 3.1576 2.2025 2.4718 2.0861 2.4385 1.9665 2.2265 1.9140 1.3261 1.3135 1.6873 1.7740 1.4944 2.5853 1.4439 1.6203 1.4447 1.0580 2.6624 1.1712 2.7309 2.4359 1.5764 3.9530 1.2480 1.2639 1.1909 1.2221 1.3950 1.4591 1.5172 1.3529 1.2581 1.2605 1.4294 5.5750 1.4096 4.2761 1.2508 2.5632 2.1680 1.1917 1.2003 1.2548 1.0504 1.0707 1.0596 1.0673 1.1095 1.0779 1.1016 1.0845 1.0515 2.0100 1.0564 1.0534 1.9313 1.0786 6.0653 8.2007 6.0672 6.6161 1.0723 1.0715 1.0329 1.0330 1.0357 1.0380 1.0618 1.0358 1.0848 1.0823 1.1037 1.1035 1.0879 1.0958 1.0985 1.0986 1.0958 1.0979 1.0998 1.1002 1.0993 1.0995 1.0844 1.0881 1.0926 1.0870 1.0952 1.1004 1.0964 1.0903 1.0662 0.0008 0.0014 0.0020 0.0058 0.0060 0.0063 0.0093 0.0093 0.0121 0.0108 0.0254 0.0206 0.0204 0.0281 0.0557 0.0531 0.0618 0.0336 0.0360 0.0412 0.0536 0.0456 0.0620 0.1301 0.0829 0.0812 0.1407 0.1620 0.2130 0.1427 0.2132 0.2812 0.3976 0.2806 0.2727 0.5062 0.3432 0.5233 0.4793 0.4510 0.4750 0.5437 0.6746 0.8142 1.2471 1.0247 1.2730 1.5469 0.8361 0.4843 1.5714 1.3079 0.7508 0.4359 0.4461 0.5635 1.4800 1.1085 0.5434 0.9233 0.7219 0.9569 0.9182 0.6840 0.9814 0.9397 1.3115 0.7857 4.5790 3.5054 0.7713 3.4454 1.9203 1.3770 1.6190 1.3814 1.6308 1.3479 1.5484 1.3456 0.9679 0.9617 1.2367 1.3204 1.1559 2.0182 1.1407 1.2935 1.1649 0.8553 2.2127 0.9819 2.3217 2.0884 1.4243 3.6003 1.2010 1.2262 1.1669 1.2280 1.4183 1.5097 1.6315 1.4749 1.3822 1.3972 1.5913 6.2381 1.5827 4.8277 1.4255 3.0095 2.6267 1.4519 1.4721 1.5476 1.3274 1.3563 1.3423 1.3550 1.4130 1.3750 1.4070 1.3902 1.3514 2.5967 1.3732 1.3762 2.5411 1.4316 9.0249 12.2901 9.2513 10.1955 5.0325 5.1119 5.3142 5.3183 5.3830 5.4259 5.5529 5.4337 5.8160 5.8170 6.0146 6.0163 5.9479 6.0283 6.0900 6.0959 6.0896 6.1109 6.1904 6.2162 6.2990 6.3012 6.2207 6.2782 6.3629 6.3601 6.4150 6.4909 6.5009 6.5559 7.9503 0.3522 1.5116 0.3614 0.3020 2.5447 1.1322 0.5490 16.3033 1.1266 10.0900 0.3668 47.6153 23.9240 43.7411 5.5203 2.0280 2.5024 4.3433 0.5220 2.2442 4.5253 0.3164 4.2017 1.3258 0.0943 0.6895 0.6350 1.1679 6.5424 2.8741 3.6399 3.1369 0.3276 1.2374 0.1436 0.7067 6.7737 3.6110 1.1514 18.1937 4.9500 4.4455 7.5517 6.4433 2.2719 10.9928 2.0612 23.7270 4.9649 53.2594 22.1057 6.4526 50.6763 9.2523 1.3468 42.2707 21.7853 9.3569 1.0158 15.8188 21.4831 7.8434 4.3133 0.3259 2.6345 6.2421 12.7270 0.5743 25.4694 1.9184 0.1886 95.0502 22.8247 10.9117 5.7491 9.0538 10.1236 14.2891 5.9808 5.9773 2.7888 1.5057 8.1458 18.3841 17.7035 43.7467 17.5892 22.4705 2.1221 0.2666 43.3803 11.2626 183.0802 95.9817 18.5273 3.5782 7.6967 2.6016 12.6896 4.0026 20.3251 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