Gaussian 09 GINC-KIMIK2023 CBGUSER 000210627 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.2322999999998 0 1 AuxInfo=1/0/N:25,26,20,21,24,22,23,11,16,17,9,10,18,19,14,7,8,12,13,15,5,6,4,1,3,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3,16.3,17.3,18.3,20.3,21.2,25.1/rA:53OOO1NN2NC3C3CCCC3CC3C3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s1s12;s4;s2s3s13;s14;s14;s6;s2s18;s6;s6;s16;s17;s22s23;s20;s21;s9;s9;s10;s10;s11;s11;s13;s16;s17;s18;s18;s19;s19;s1;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14126.inp" -scrdir="/scratch/" chk=000210627.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210627 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 14 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 25 26 26 26 13 40 15 19 15 5 8 14 12 18 20 21 8 9 12 10 11 27 28 11 29 30 31 32 13 15 33 16 17 22 34 23 35 19 36 37 38 39 25 41 42 26 43 44 24 45 24 46 47 48 49 50 51 52 53 1.4196 0.9897 1.3644 1.4637 1.2076 1.37 1.3932 1.441 1.3745 1.4944 1.5001 1.4909 1.4083 1.4834 1.4184 1.4857 1.5623 1.1045 1.1085 1.5642 1.1049 1.1052 1.1009 1.1017 1.4925 1.5447 1.1227 1.4053 1.4067 1.397 1.0882 1.3955 1.0933 1.5348 1.1107 1.1136 1.1024 1.1045 1.5293 1.1117 1.1133 1.5311 1.1138 1.1136 1.3982 1.0901 1.3993 1.0905 1.0888 1.0948 1.0955 1.0986 1.0955 1.0958 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 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 13 15 5 5 8 4 18 18 20 8 8 9 4 4 7 7 7 7 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 5 5 7 1 1 1 12 12 15 4 4 16 2 2 3 14 14 22 14 14 23 6 6 6 19 19 36 2 2 2 18 18 38 6 6 6 25 25 41 6 6 6 26 26 43 16 16 24 17 17 24 22 22 23 20 20 20 48 48 49 21 21 21 51 51 52 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 40 19 8 14 14 12 20 21 21 9 12 12 7 10 10 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 7 13 13 12 15 33 15 33 33 16 17 17 3 13 13 22 34 34 23 35 35 19 36 37 36 37 37 18 38 39 38 39 39 25 41 42 41 42 42 26 43 44 43 44 44 24 45 45 24 46 46 23 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.7057 118.632 110.1641 120.8283 129.0067 107.2657 111.4168 112.3799 113.3619 111.7041 106.0496 142.2101 107.0848 139.6334 113.2371 103.5138 112.2048 111.7021 111.2327 112.0581 106.2699 102.5283 112.3913 112.3327 111.419 111.0712 107.1638 108.8601 110.4396 110.1348 110.3425 110.1053 106.9498 109.4357 121.7884 128.774 112.3787 107.8846 103.3433 108.7907 112.8488 111.4412 119.3694 119.7436 120.8869 123.6856 108.3658 127.9473 119.0404 121.0209 119.9337 119.0867 120.2769 120.6338 106.5533 114.0421 111.3084 110.0429 109.0418 105.8137 108.9324 109.1911 101.2608 112.5621 113.5837 110.6426 110.0859 112.7059 108.1431 110.0689 109.1061 106.5997 116.2668 107.199 107.1747 109.8981 109.7617 106.0202 120.5293 119.514 119.956 120.4949 119.5343 119.9708 119.9574 120.0451 119.9971 110.9564 112.0035 110.9881 107.8081 107.8072 107.0796 110.9054 111.7276 111.9624 107.3081 107.2864 107.4053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D137 D138 D139 40 40 40 19 19 15 15 15 8 14 5 5 14 14 5 5 8 8 4 4 20 20 20 21 21 21 18 18 18 21 21 21 18 18 18 20 20 20 9 9 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 7 7 7 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 5 5 5 7 7 7 1 1 12 12 33 33 4 4 17 17 4 4 16 16 14 14 34 34 14 14 35 35 6 6 6 36 36 36 37 37 37 6 6 6 41 41 41 42 42 42 6 6 6 43 43 43 44 44 44 16 16 45 45 17 17 46 46 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 19 19 19 5 5 8 8 8 8 14 14 14 14 12 12 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 12 15 33 3 13 18 38 39 12 12 7 10 7 10 16 17 16 17 7 13 19 36 37 19 36 37 25 41 42 25 41 42 26 43 44 26 43 44 4 10 4 10 11 27 28 11 27 28 5 13 5 13 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 1 15 33 1 15 33 2 3 2 3 2 3 22 34 22 34 23 35 23 35 24 45 24 45 24 46 24 46 2 38 39 2 38 39 2 38 39 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 23 47 23 47 22 47 22 47 53.1844 -66.7428 175.1383 -0.0934 179.5048 75.6149 -47.6756 -164.4136 0.0904 -179.5848 -0.0171 -177.2627 179.6239 2.3783 -157.6485 22.4555 22.7439 -157.1521 -0.1287 -179.6632 -94.0402 27.5675 147.1911 137.4862 -100.906 18.7176 161.0204 -75.676 41.9048 -71.0322 52.2713 169.8522 63.7062 -59.6649 -173.1209 -63.7402 172.8887 59.4327 -178.3729 -0.314 -0.0604 177.9985 2.6399 -117.3871 123.3942 -174.713 65.2601 -53.9587 0.1176 179.6101 177.5585 -2.949 174.9774 55.2319 -65.7185 -2.1572 -121.9027 117.147 -3.9175 -125.2059 116.8888 116.7705 -4.5178 -122.4232 -124.4304 114.2812 -3.6241 3.7115 125.0591 -117.1129 124.1319 -114.5205 3.3075 -116.4714 4.8763 122.7043 116.9922 -123.6079 0.612 -62.4448 56.9551 -178.8249 -129.8431 49.7329 107.9906 -72.4333 -17.0587 162.5173 -179.1515 1.6612 0.7433 -178.444 179.3916 -1.184 -0.5027 178.9216 -0.3966 179.9078 178.7997 -0.8958 -0.0883 179.8947 -179.5105 0.4725 163.3935 -75.3522 51.3692 39.2784 160.5327 -72.7458 -76.3661 44.8882 171.6097 -168.3016 71.1685 -48.4554 66.8674 -53.6625 -173.2865 -49.7758 -170.3057 70.0703 -179.8175 60.5095 -60.015 -57.8592 -177.5322 61.9434 58.3662 -61.3067 178.1688 -0.1828 -179.9249 179.5114 -0.2308 0.4294 -179.8283 -179.5535 0.1888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 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= 22155 NPrTT= 112255 LenC2= 17897 LenP2D= 53601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.35D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00234 0.00294 0.00355 0.00366 0.00380 0.00403 0.00467 0.00555 0.00787 0.00908 0.01092 0.01182 0.01239 0.01420 0.01511 0.01585 0.01741 0.01815 0.02019 0.02071 0.02078 0.02103 0.02106 0.02116 0.02122 0.02127 0.02288 0.03210 0.03256 0.03783 0.03991 0.04076 0.04454 0.04694 0.05037 0.05106 0.05226 0.05335 0.05390 0.05406 0.05460 0.05566 0.05590 0.05608 0.05664 0.05957 0.06022 0.06415 0.06537 0.07237 0.07484 0.07893 0.08077 0.08097 0.08740 0.09116 0.09424 0.09801 0.10961 0.11584 0.12463 0.12931 0.13180 0.13870 0.15605 0.15888 0.15982 0.16000 0.16000 0.16000 0.16002 0.16005 0.16013 0.16021 0.16068 0.16366 0.18064 0.19067 0.19375 0.20100 0.20729 0.21788 0.21990 0.21998 0.22131 0.22383 0.22859 0.23022 0.23622 0.23812 0.24702 0.24815 0.24953 0.25045 0.25638 0.25908 0.26280 0.26790 0.27892 0.28997 0.29169 0.29516 0.29861 0.31453 0.32022 0.32198 0.32239 0.32291 0.32293 0.32407 0.32568 0.32759 0.32796 0.32934 0.33135 0.33153 0.33196 0.33297 0.33431 0.33470 0.33514 0.33624 0.33863 0.34103 0.34167 0.34176 0.34223 0.34244 0.34393 0.34498 0.34766 0.34827 0.34969 0.35046 0.36397 0.37369 0.38878 0.39663 0.40833 0.41638 0.41885 0.43326 0.44881 0.45410 0.45566 0.45975 0.47048 0.47751 0.49533 0.50118 0.52271 0.93575 RFO step: Lambda=-1.18044964D-07. 1 2 3 0.00177550 0.00000117 0.00000000 0.00000066 0.00000006 0.00000006 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 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 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-0.00024 -0.00012 -0.00029 -0.00032 -0.00020 -0.00001 0.00002 -0.00008 -0.00005 0.00000 -0.00003 -0.00002 -0.00005 2.76819 1.88370 2.59755 2.83907 2.37924 2.66514 2.62770 2.70286 2.58596 2.79714 2.80649 2.80437 2.63316 2.85567 2.70024 2.85186 2.97665 2.09373 2.08710 2.97831 2.08846 2.09539 2.08582 2.08854 2.85768 2.90672 2.08057 2.67866 2.67823 2.66677 2.06452 2.66345 2.06374 2.91273 2.10517 2.08762 2.08339 2.07963 2.90946 2.11460 2.09184 2.93531 2.09089 2.08908 2.67018 2.07051 2.67448 2.07032 2.06943 2.08889 2.08784 2.08700 2.08994 2.08874 2.08982 1.87032 2.04316 1.92927 2.07705 2.27684 1.83161 1.97217 2.00195 2.02313 1.94267 1.84662 2.49183 1.87820 2.42543 1.97867 1.77773 1.93530 1.98852 1.94271 1.95402 1.86689 1.76165 1.99514 1.94378 1.94556 1.94268 1.87527 1.87627 1.96012 1.90120 1.95116 1.89584 1.87803 1.93904 2.09450 2.24943 1.95378 1.89667 1.87698 1.90845 1.90706 1.92069 2.10388 2.08290 2.09639 2.18255 1.96154 2.13901 2.08884 2.10842 2.08582 2.08663 2.07171 2.12483 1.90548 1.97057 1.91522 1.90261 1.89746 1.87108 1.92867 1.90797 1.81009 1.93430 1.94877 1.93019 1.97907 1.95287 1.87163 1.91084 1.89339 1.85020 2.02483 1.87254 1.88899 1.90878 1.90897 1.85185 2.10487 2.08246 2.09583 2.10769 2.08111 2.09438 2.08189 2.10018 2.10111 1.92056 1.95742 1.92522 1.87482 1.89526 1.88876 1.92313 1.94913 1.94182 1.87980 1.88245 1.88502 1.59479 -0.51483 -2.59348 0.06381 -3.06446 1.46788 -0.66548 -2.72460 -0.00922 3.13825 0.00658 3.09693 3.14142 -0.05141 -2.97622 0.15856 0.17260 -2.97581 0.00840 -3.11243 -1.56056 0.55868 2.64468 2.35108 -1.81286 0.27314 2.85327 -1.25814 0.76364 -1.06819 1.10359 3.12537 1.22384 -0.91541 -2.90687 -1.12469 3.01924 1.02778 3.08758 -0.01738 -0.00126 -3.10621 0.24936 -1.81928 2.35672 -2.97620 1.23835 -0.86884 -0.00464 3.11385 -3.06494 0.05355 2.97245 0.88221 -1.24723 -0.22235 -2.31259 1.84115 -0.38097 -2.53430 1.67025 1.68238 -0.47095 -2.54958 -2.51223 1.61762 -0.46101 0.36784 2.52665 -1.68686 2.49325 -1.63113 0.43854 -1.69646 0.46235 2.53202 2.13133 -2.04908 0.05410 -0.98537 1.11741 -3.06260 -2.64714 0.50740 1.49874 -1.62992 -0.59610 2.55843 -3.13735 0.02001 0.01112 -3.11471 3.14071 -0.00616 -0.00767 3.12865 -0.00619 -3.14003 3.11985 -0.01400 -0.00074 3.14129 -3.13689 0.00514 2.96066 -1.20470 0.95557 0.80069 2.91852 -1.20440 -1.23359 0.88425 3.04451 -3.02506 1.17231 -0.93434 1.06374 -1.02207 -3.12872 -0.94789 -3.03371 1.14283 -3.10854 1.08621 -1.02153 -0.98849 -3.07692 1.09852 1.03263 -1.05580 3.11964 -0.00214 -3.13914 3.13165 -0.00535 0.00564 -3.14056 -3.13640 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.009733 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.740700e-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 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 14 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 25 26 26 26 13 40 15 19 15 5 8 14 12 18 20 21 8 9 12 10 11 27 28 11 29 30 31 32 13 15 33 16 17 22 34 23 35 19 36 37 38 39 25 41 42 26 43 44 24 45 24 46 47 48 49 50 51 52 53 1.4649 0.9968 1.3746 1.5024 1.2591 1.4103 1.3906 1.4303 1.3684 1.4803 1.4852 1.4841 1.3934 1.5112 1.4289 1.5091 1.5752 1.1079 1.1045 1.5761 1.1052 1.1088 1.1038 1.1052 1.5122 1.5381 1.101 1.4175 1.4173 1.4112 1.0925 1.4094 1.0921 1.5413 1.114 1.1047 1.1025 1.1005 1.5396 1.119 1.107 1.5533 1.1065 1.1055 1.413 1.0957 1.4153 1.0956 1.0951 1.1054 1.1048 1.1044 1.1059 1.1053 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-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 13 15 5 5 8 4 18 18 20 8 8 9 4 4 7 7 7 7 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 5 5 7 1 1 1 12 12 15 4 4 16 2 2 3 14 14 22 14 14 23 6 6 6 19 19 36 2 2 2 18 18 38 6 6 6 25 25 41 6 6 6 26 26 43 16 16 24 17 17 24 22 22 23 20 20 20 48 48 49 21 21 21 51 51 52 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 40 19 8 14 14 12 20 21 21 9 12 12 7 10 10 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 7 13 13 12 15 33 15 33 33 16 17 17 3 13 13 22 34 34 23 35 35 19 36 37 36 37 37 18 38 39 38 39 39 25 41 42 41 42 42 26 43 44 43 44 44 24 45 45 24 46 46 23 47 47 48 49 50 49 50 50 51 52 53 52 53 53 107.1655 117.0614 110.5358 119.0083 130.4548 104.9488 112.9953 114.6948 115.8993 111.3093 105.804 142.7642 107.6125 138.9662 113.3675 101.8589 110.8782 113.9365 111.3043 111.9565 106.9706 100.9359 114.3168 111.3645 111.4643 111.3105 107.4505 107.5033 112.3072 108.9323 111.7926 108.6243 107.6002 111.0962 120.0122 128.8789 111.9459 108.6693 107.5233 109.3542 109.2663 110.058 120.5419 119.3437 120.1132 125.0416 112.3932 122.5605 119.682 120.8047 119.5073 119.5556 118.6974 121.7463 109.1744 112.9063 109.731 109.0159 108.7124 107.2082 110.5146 109.3163 103.706 110.8203 111.6625 110.59 113.3852 111.8905 107.2414 109.4855 108.484 106.0087 116.0209 107.2882 108.222 109.3649 109.3742 106.1079 120.6009 119.316 120.0816 120.7626 119.2383 119.9991 119.2828 120.3313 120.3854 110.0395 112.1558 110.3029 107.4206 108.5897 108.2183 110.1821 111.6817 111.2589 107.7035 107.8548 108.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D136 D137 D138 40 40 40 19 19 15 15 15 8 14 5 5 14 14 5 5 8 8 4 4 20 20 20 21 21 21 18 18 18 21 21 21 18 18 18 20 20 20 9 9 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 7 7 7 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 5 5 5 7 7 7 1 1 12 12 33 33 4 4 17 17 4 4 16 16 14 14 34 34 14 14 35 35 6 6 6 36 36 36 37 37 37 6 6 6 41 41 41 42 42 42 6 6 6 43 43 43 44 44 44 16 16 45 45 17 17 46 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 13 13 13 15 15 19 19 19 5 5 8 8 8 8 14 14 14 14 12 12 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 12 15 33 3 13 18 38 39 12 12 7 10 7 10 16 17 16 17 7 13 19 36 37 19 36 37 25 41 42 25 41 42 26 43 44 26 43 44 4 10 4 10 11 27 28 11 27 28 5 13 5 13 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 1 15 33 1 15 33 2 3 2 3 2 3 22 34 22 34 23 35 23 35 24 45 24 45 24 46 24 46 2 38 39 2 38 39 2 38 39 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 23 47 23 47 22 47 22 91.2917 -29.5912 -148.6904 3.626 -175.6001 84.0296 -38.199 -156.1725 -0.5263 179.8179 0.3545 177.3492 179.9589 -3.0464 -170.5671 9.0375 9.8565 -170.5389 0.5007 -178.3125 -89.3624 32.0662 151.588 134.797 -103.7743 15.7475 163.512 -72.0571 43.7851 -61.2057 63.2252 179.0675 70.0911 -52.4828 -166.5858 -64.4376 172.9885 58.8855 176.8838 -0.9674 -0.0393 -177.8905 14.2612 -104.2564 135.0063 -170.6353 70.8472 -49.8902 -0.2992 178.3807 -175.5586 3.1212 170.365 50.6106 -71.4032 -12.7555 -132.5099 105.4763 -21.8119 -145.1889 95.7166 96.4013 -26.9758 -146.0703 -143.9287 92.6943 -26.4003 21.0747 144.7662 -96.6538 142.8524 -93.4561 25.1239 -97.1964 26.4951 145.0751 122.1501 -117.3647 3.1565 -56.4275 64.0577 -175.4211 -151.6163 29.1355 85.9176 -93.3306 -34.1191 146.6328 -179.7648 1.1322 0.6336 -178.4693 179.958 -0.3439 -0.4357 179.2624 -0.3536 -179.9137 178.7611 -0.799 -0.0448 179.9795 -179.7334 0.2909 169.636 -69.0222 54.7491 45.8759 167.2177 -69.011 -70.6832 50.6586 174.4299 -173.3174 67.1705 -53.5316 60.9582 -58.5539 -179.256 -54.3021 -173.8142 65.4837 -178.0987 62.2454 -58.5264 -56.6247 -176.2806 62.9476 59.1816 -60.4743 178.7539 -0.122 -179.8604 179.4348 -0.3037 0.323 -179.9387 -179.7015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.2322999999998 AuxInfo=1/0/N:25,26,20,21,24,22,23,11,16,17,9,10,18,19,14,7,8,12,13,15,5,6,4,1,3,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3,16.3,17.3,18.3,20.3,21.2,25.1/rA:53OOO1NN2NC3C3CCCC3CC3C3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s1s12;s4;s2s3s13;s14;s14;s6;s2s18;s6;s6;s16;s17;s22s23;s20;s21;s9;s9;s10;s10;s11;s11;s13;s16;s17;s18;s18;s19;s19;s1;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2577748 0.0964846 0.0870289 -13.98803 -10.02251 -9.96460 -9.95968 -9.94611 -9.93556 -9.92713 -9.91915 -9.91826 -9.91774 -9.91704 -9.91565 -9.91378 -9.91166 -9.90988 -9.90916 -9.90547 -9.90211 -9.90076 -9.88110 -9.87800 -1.03090 -0.97278 -0.95237 -0.94343 -0.83343 -0.80906 -0.77825 -0.76413 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6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 2.2976 -3.9594 -2.5804 5.2549 -135.1266 -158.0810 -153.3997 4.4496 -1.5112 -9.3605 13.7425 -9.2119 -4.5306 4.4496 -1.5112 -9.3605 66.0132 14.6438 -64.3374 13.1573 -27.4968 -12.0939 -8.6430 -41.4295 -22.1198 -40.8803 -9908.1245 -3398.7607 -4098.8266 -173.1083 -1972.6843 -13.0715 81.3888 -1963.1046 102.6606 -2145.9507 -2389.5610 -1179.0544 -19.3983 -585.7714 -102.1133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2322999999998 AuxInfo=1/0/N:25,26,20,21,24,22,23,11,16,17,9,10,18,19,14,7,8,12,13,15,5,6,4,1,3,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3,16.3,17.3,18.3,20.3,21.2,25.1/rA:53OOO1NN2NC3C3CCCC3CC3C3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s1s12;s4;s2s3s13;s14;s14;s6;s2s18;s6;s6;s16;s17;s22s23;s20;s21;s9;s9;s10;s10;s11;s11;s13;s16;s17;s18;s18;s19;s19;s1;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2405203 0.1010184 0.0907359 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= 291 291 291 292 292 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 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= 22155 NPrTT= 112255 LenC2= 18034 LenP2D= 53986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.54D-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= 289 289 290 290 290 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1166.15305315782 -1166.15254484991 0.000508307915 -1166.52237738415 -0.369832534248 -1166.42030472321 0.102072660949 -1166.65427983165 -0.233975108440 -1166.67060494153 -0.016325109881 -1166.67160495372 -0.001000012193 -1166.67209148601 -0.000486532287 -1166.67210631642 -0.000014830414 -1166.67214928686 -0.000042970439 -1166.67215660735 -0.000007320494 -1166.67215288326 0.000003724099 -1166.67215765011 -0.000004766852 -1166.67215779293 -0.000000142818 -1166.67215779726 -0.000000004338 -1166.67215779749 -0.000000000225 -1166.67215779752 -0.000000000034 -1166.67215779759 -0.000000000063 -1166.67215780 18 1.161838498772e+03 -7.325158101021e+03 2.693697946413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 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. 9.03958227e-01 -1.55774753e+00 -1.01519211e+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 8 8 8 7 7 7 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 0.008746146 0.035290931 0.001532442 -0.001176287 -0.000810512 0.021480535 0.011839116 0.025191531 -0.066021153 0.015572089 -0.003710776 -0.013084870 -0.024036381 0.006274431 0.019015416 0.013515525 -0.008857926 0.001913806 0.010993330 -0.014125709 0.008638837 -0.015074038 0.011845992 0.003053630 -0.006850986 0.006681405 -0.011602047 0.010035487 -0.007069405 -0.001323831 0.003227435 0.000912994 -0.007163701 0.008870909 -0.014903585 0.008804026 -0.010332527 -0.012169645 0.008025120 -0.009979535 0.010821821 -0.008049404 -0.004827893 -0.019988630 0.066166493 0.000589633 0.003058168 -0.004875531 -0.010810280 0.005098614 0.000304035 -0.008020063 0.004718992 -0.007889095 -0.001579015 -0.003460707 0.003532224 -0.003834955 0.010698329 0.000738188 -0.012134025 0.008484775 -0.003606363 0.009882068 -0.001986135 -0.002650492 -0.004261239 -0.004425035 0.007061078 0.006053454 -0.008237018 0.006425639 -0.003282904 -0.001104683 0.001140846 0.002458540 -0.003662959 -0.000745501 0.000117239 0.002349200 -0.001080559 0.002337396 0.001599824 0.000732272 0.001789740 -0.001282102 -0.000173784 0.002058726 -0.000301629 -0.000802839 0.001684865 0.000434080 -0.001270260 -0.000098836 -0.000821266 -0.001051364 0.005236056 -0.006512656 -0.015467838 0.001054574 0.002051580 -0.002208596 0.000426094 0.001881952 -0.002145888 -0.001940897 -0.001710967 0.002391720 -0.006028867 -0.001519032 0.002264060 -0.001670388 -0.001821277 -0.003045395 -0.002291351 -0.002999483 -0.007526932 -0.000263836 0.000292553 -0.001683489 0.002362345 -0.001268156 0.000479992 0.000367853 0.000477116 -0.004705303 -0.000807011 -0.003638357 0.002288515 0.004522719 0.001705970 0.000261330 0.003614255 -0.000483764 -0.000601571 -0.001706649 -0.001621816 0.002293908 0.002314887 -0.002980556 0.002348815 -0.002399867 -0.005775748 0.004073874 -0.000478185 -0.003620700 -0.005154836 0.000065658 0.004341559 0.001310172 -0.000391505 -0.000513980 -0.006756599 -0.001455222 -0.005643887 0.002102044 0.005996603 0.002816281 0.002308221 0.066166493 0.010504857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1166.69120399750 -1166.69122019782 -0.000016200315 -1166.69121999355 0.000000204265 -1166.69122029138 -0.000000297828 -1166.69122033000 -0.000000038620 -1166.69122033787 -0.000000007873 -1166.69122033847 -0.000000000601 -1166.69122033858 -0.000000000106 -1166.69122033851 0.000000000067 -1166.69122034 9 1.160985887808e+03 -7.313602806590e+03 2.688352404521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816340 -18.773050 -18.757694 -14.082442 -14.018615 -13.991284 -10.036633 -9.969696 -9.958364 -9.954987 -9.938777 -9.931461 -9.927132 -9.923150 -9.921813 -9.921732 -9.914603 -9.913726 -9.911182 -9.909369 -9.908800 -9.906775 -9.906469 -9.902243 -9.886635 -9.886532 -1.019879 -0.962673 -0.946247 -0.923446 -0.839358 -0.803884 -0.776034 -0.759928 -0.711620 -0.689275 -0.687379 -0.684935 -0.673935 -0.660176 -0.646032 -0.634071 -0.587229 -0.574921 -0.564724 -0.559907 -0.543655 -0.520685 -0.511580 -0.505137 -0.501418 -0.484739 -0.475835 -0.451124 -0.443816 -0.438372 -0.435374 -0.427506 -0.422748 -0.406064 -0.404605 -0.397736 -0.393779 -0.388985 -0.385963 -0.380798 -0.378859 -0.372165 -0.369033 -0.363514 -0.360914 -0.349032 -0.342307 -0.336397 -0.333422 -0.330998 -0.328421 -0.319874 -0.318192 -0.317182 -0.312493 -0.307579 -0.305972 -0.304307 -0.298922 -0.291926 -0.285505 -0.267602 -0.261007 -0.242811 -0.237543 -0.232006 -0.222108 -0.209169 -0.195455 -0.163378 -0.067202 -0.048126 -0.043098 -0.003285 0.020063 0.036935 0.056745 0.073095 0.076100 0.078086 0.082067 0.085992 0.091396 0.097921 0.099154 0.106003 0.110130 0.116471 0.117111 0.124018 0.126208 0.130344 0.132212 0.134106 0.138848 0.143828 0.147507 0.149015 0.153986 0.157661 0.160585 0.164407 0.167621 0.168576 0.170776 0.171879 0.177434 0.181845 0.184689 0.190578 0.195082 0.199735 0.206330 0.209039 0.211303 0.217159 0.220815 0.224379 0.228208 0.231357 0.232005 0.240716 0.243847 0.248761 0.255309 0.258666 0.264655 0.267387 0.270236 0.280982 0.282118 0.286350 0.291948 0.296624 0.300775 0.308613 0.310923 0.317855 0.321224 0.325095 0.327392 0.333117 0.339212 0.345166 0.349942 0.354657 0.357954 0.363531 0.369493 0.374831 0.375240 0.381220 0.386256 0.390009 0.393138 0.398321 0.402732 0.403383 0.409081 0.415932 0.417736 0.421657 0.430694 0.435622 0.446936 0.451267 0.453473 0.459576 0.466658 0.474553 0.479987 0.485059 0.490213 0.497783 0.511788 0.516717 0.522355 0.525880 0.540366 0.553909 0.563482 0.578418 0.581124 0.588726 0.603632 0.619905 0.624288 0.635201 0.641233 0.651212 0.655801 0.675544 0.686676 0.700151 0.712740 0.719196 0.738039 0.756747 0.764160 0.787760 0.798975 0.817620 0.832579 0.835449 0.848180 0.877174 0.887250 0.895924 0.898287 0.917211 0.921246 0.928642 0.936461 0.944899 0.949229 0.950818 0.956074 0.962637 0.963920 0.972738 0.981811 0.985746 1.004855 1.015760 1.021922 1.044374 1.058030 1.065908 1.071416 1.075971 1.078867 1.090023 1.092380 1.107440 1.116477 1.117828 1.129572 1.140410 1.142658 1.153406 1.164558 1.173842 1.188858 1.202230 1.219133 1.242484 1.252803 1.260062 1.285928 1.313265 1.346136 1.361243 1.407319 1.418372 1.444555 1.486314 1.492395 1.510367 1.563305 1.693837 1.725231 1.764816 22.291989 22.354638 22.470386 22.478567 22.523360 22.547335 22.553854 22.554085 22.564437 22.601149 22.614647 22.619461 22.632121 22.637939 22.641312 22.651231 22.672300 22.681915 22.771417 22.792538 31.503258 31.527914 31.567346 41.508078 41.522928 41.541775 29.115338 29.117189 29.118177 22.045093 22.047076 22.049809 15.955793 15.957399 15.956141 15.958088 15.953383 15.952596 15.957873 15.959297 15.957521 15.959412 15.954395 15.955696 15.955868 15.958716 15.956118 15.957657 15.954307 15.951689 15.957445 15.957057 2.479020 1.901638 2.683904 2.665122 1.726327 1.671582 1.525222 1.696019 1.607369 1.621891 1.409872 1.619485 1.730183 1.594837 1.550685 1.683280 1.633724 1.361581 1.528330 1.594708 1.478186 1.605385 1.430178 1.517852 1.554492 1.393033 1.475278 1.231546 1.295330 1.134267 0.990912 1.414528 1.895684 1.311494 1.310127 1.413777 1.265138 1.518026 1.543220 1.223080 1.223253 1.154318 1.086093 1.311366 1.515347 1.445610 1.289961 1.406263 1.167536 1.353387 1.143225 1.477047 1.438055 1.309749 1.456651 1.309640 1.361759 1.213876 1.242802 1.433429 2.091233 2.131142 1.813761 2.083770 1.899598 1.179880 2.269316 1.523784 1.508431 1.747213 1.968713 1.937692 1.390986 1.938299 1.758102 2.241446 1.460772 1.459382 1.141269 1.117850 1.801840 1.199010 1.055744 1.559625 1.246719 1.363657 1.298343 1.433368 1.438939 1.408669 1.372816 1.304268 1.201997 1.274277 1.332673 1.669069 1.293826 1.343691 1.435028 1.600045 1.143605 1.587951 1.296810 1.091925 1.277714 1.482062 1.317655 1.922017 1.266658 1.417559 1.459569 1.377174 1.448302 1.706851 1.464869 1.418743 1.618398 1.231020 1.375332 1.402955 1.368687 1.464074 1.611496 1.555020 1.381161 1.290261 1.611370 1.515852 1.474588 1.638727 1.611432 1.480734 1.530515 1.471980 1.718592 1.460654 1.567489 1.428922 1.548306 1.542683 1.841238 1.726375 1.778081 1.715301 1.573029 1.884747 1.684636 2.287041 1.642486 1.856103 1.743594 1.689887 1.933692 1.636777 2.236422 2.272473 2.053768 1.510728 1.902464 1.973024 1.917255 2.381838 2.201901 2.159675 2.033110 2.088961 1.933412 2.341972 2.303639 1.834642 1.881442 2.110074 2.427529 2.377331 2.138783 2.528294 1.872863 2.302763 2.161924 2.060177 2.274525 2.009133 2.414078 2.673835 1.972071 2.278304 3.014109 2.402151 2.282642 2.181675 1.969280 2.162794 2.203001 2.278631 2.787789 2.422305 2.396981 2.461725 2.461044 2.395815 2.590064 2.667515 2.646999 2.602036 2.672827 2.712183 2.796273 2.861261 2.887356 2.773507 2.898309 2.829588 2.835639 2.849888 2.962636 2.977773 2.827737 2.743609 2.886662 2.894704 2.941631 2.964098 2.868574 2.868290 2.633296 2.823375 2.655076 2.738292 2.780982 2.685381 2.728833 2.547455 2.801000 2.612555 2.699490 2.670202 2.704967 2.660570 2.659083 2.697938 2.702202 2.789697 2.890064 2.866546 2.754560 2.879344 2.853749 2.716608 2.958347 2.774072 2.941318 2.882012 2.955781 3.018903 3.309271 3.258440 3.896088 3.671750 3.874629 4.945450 5.009847 5.206466 57.409669 57.412916 57.404178 57.404840 57.406862 57.407692 57.407859 57.407309 57.415278 57.411585 57.385572 57.395303 57.393076 57.383509 57.382752 57.388177 57.380362 57.390197 57.382052 57.398330 80.081528 80.071409 80.054955 105.847869 105.848594 105.840895 1.160985887808D+03 PT10725.600S 2017-11-20T23:49:58.000+01:00 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13231 0.85948 0.94493 0.90625 1.27419 1.02583 1.15775 0.46076 0.28355 0.36753 1.13234 0.85931 0.94942 0.87758 1.04533 1.19112 1.20869 0.19740 0.38507 0.38512 1.13243 0.85923 0.97039 0.83676 1.23689 1.09490 1.08726 0.42145 0.37790 0.20428 1.15924 0.83091 0.83262 0.74584 1.00085 1.05749 1.00448 0.18301 0.26754 0.18678 1.15994 0.83003 0.89562 0.85129 0.84823 0.90711 1.09473 0.08298 0.16760 0.26457 1.15947 0.83082 0.83512 0.76448 1.04974 1.04501 0.89273 0.24485 0.23471 0.04102 1.17429 0.81379 0.74767 0.43701 0.87506 0.85404 0.89989 0.05618 0.16349 0.01355 1.17432 0.81400 0.75772 0.30334 0.90785 0.86307 0.81941 0.04814 0.11690 0.00499 1.17422 0.81419 0.72223 0.64509 0.90096 0.91254 0.87606 0.14721 0.18340 0.14460 1.17424 0.81422 0.72475 0.62125 0.90937 0.92248 0.85488 0.16126 0.20227 0.10248 1.17431 0.81420 0.72462 0.63347 0.87714 0.88199 0.89041 0.14113 0.15864 0.14930 1.17429 0.81394 0.75992 0.34920 0.88474 0.85856 0.86394 -0.01826 0.10719 0.07884 1.17433 0.81395 0.73628 0.67061 0.90138 0.74506 0.94785 0.10646 0.02502 0.20876 1.17437 0.81408 0.76825 0.29307 0.91002 0.81441 0.86066 -0.15665 0.04022 0.03645 1.17456 0.81381 0.80708 0.25384 0.82861 0.74872 0.89644 0.06407 0.13674 0.04241 1.17431 0.81406 0.75212 0.52578 0.90036 0.86499 0.87988 0.08401 0.17456 0.17301 1.17434 0.81406 0.75295 0.54213 0.94778 0.83766 0.84830 0.20329 0.14325 0.13295 1.17433 0.81422 0.73373 0.63454 0.84207 0.87864 0.91638 0.11306 0.10446 0.14810 1.17447 0.81402 0.75591 0.60836 0.78740 0.92510 0.86362 0.11736 0.13233 0.14718 1.17435 0.81423 0.73382 0.61693 0.88529 0.85139 0.88468 0.09222 0.11873 0.15700 1.17435 0.81425 0.73348 0.62119 0.91724 0.91314 0.79206 0.16909 0.16918 0.08851 1.17438 0.81410 0.75510 0.52313 0.93378 0.83825 0.85052 0.15238 0.11216 0.07992 1.17439 0.81411 0.75663 0.51651 0.91406 0.84275 0.86297 -0.00681 0.14456 0.18337 1.17438 0.81415 0.75556 0.52031 0.91254 0.85321 0.85771 0.02952 0.19044 0.13983 1.17422 0.81433 0.72735 0.67224 0.87174 0.93064 0.92027 0.13536 0.23389 0.22389 1.17421 0.81439 0.72724 0.66611 0.90195 0.90476 0.92122 0.18213 0.17939 0.21949 0.51534 0.26444 0.50887 0.22627 0.51248 0.24125 0.51449 0.26102 0.51712 0.25425 0.51671 0.25075 0.50005 0.22274 0.51851 0.24383 0.50965 0.20457 0.51270 0.27196 0.51102 0.24256 0.51156 0.25078 0.51457 0.25523 0.48545 0.16171 0.51585 0.29067 0.51498 0.27404 0.51373 0.26373 0.51484 0.26880 0.51828 0.25051 0.51771 0.24738 0.51852 0.24687 0.51395 0.27143 0.51632 0.26778 0.50999 0.25454 0.51245 0.26512 0.51553 0.26362 0.51584 0.25752 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 O O O N N N 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 -0.412572 -0.231378 -0.221490 -0.268755 -0.102105 -0.097952 -0.034985 0.190262 -0.520520 -0.487201 -0.445224 0.127630 -0.329711 0.445117 0.233723 -0.343091 -0.396707 -0.359518 -0.325739 -0.328651 -0.392480 -0.233716 -0.202539 -0.247649 -0.703947 -0.690901 0.220218 0.264857 0.246270 0.224486 0.228630 0.232532 0.277208 0.237662 0.285779 0.215342 0.246415 0.237660 0.230200 0.352844 0.193481 0.210979 0.222541 0.216358 0.231212 0.234904 0.234613 0.214615 0.215901 0.235473 0.222429 0.220849 0.226642 0.00000 -13.99128 -10.03663 -9.96970 -9.95836 -9.95499 -9.93878 -9.93146 -9.92713 -9.92315 -9.92181 -9.92173 -9.91460 -9.91373 -9.91118 -9.90937 -9.90880 -9.90678 -9.90647 -9.90224 -9.88664 -9.88653 -1.01988 -0.96267 -0.94625 -0.92345 -0.83936 -0.80388 -0.77603 -0.75993 -0.71162 -0.68928 -0.68738 -0.68494 -0.67394 -0.66018 -0.64603 -0.63407 -0.58723 -0.57492 -0.56472 -0.55991 -0.54365 -0.52068 -0.51158 -0.50514 -0.50142 -0.48474 -0.47583 -0.45112 -0.44382 -0.43837 -0.43537 -0.42751 -0.42275 -0.40606 -0.40460 -0.39774 -0.39378 -0.38899 -0.38596 -0.38080 -0.37886 -0.37216 -0.36903 -0.36351 -0.36091 -0.34903 -0.34231 -0.33640 -0.33342 -0.33100 -0.32842 -0.31987 -0.31819 -0.31718 -0.31249 -0.30758 -0.30597 -0.30431 -0.29892 -0.29193 -0.28550 -0.26760 -0.26101 -0.24281 -0.23754 -0.23201 -0.22211 -0.20917 -0.19545 -0.16338 -0.06720 -0.04813 -0.04310 -0.00328 0.02006 0.03693 0.05675 0.07309 0.07610 0.07809 0.08207 0.08599 0.09140 0.09792 0.09915 0.10600 0.11013 0.11647 0.11711 0.12402 0.12621 0.13034 0.13221 0.13411 0.13885 0.14383 0.14751 0.14902 0.15399 0.15766 0.16058 0.16441 0.16762 0.16858 0.17078 0.17188 0.17743 0.18185 0.18469 0.19058 0.19508 0.19973 0.20633 0.20904 0.21130 0.21716 0.22081 0.22438 0.22821 0.23136 0.23201 0.24072 0.24385 0.24876 0.25531 0.25867 0.26465 0.26739 0.27024 0.28098 0.28212 0.28635 0.29195 0.29662 0.30078 0.30861 0.31092 0.31785 0.32122 0.32509 0.32739 0.33312 0.33921 0.34517 0.34994 0.35466 0.35795 0.36353 0.36949 0.37483 0.37524 0.38122 0.38626 0.39001 0.39314 0.39832 0.40273 0.40338 0.40908 0.41593 0.41774 0.42166 0.43069 0.43562 0.44694 0.45127 0.45347 0.45958 0.46666 0.47455 0.47999 0.48506 0.49021 0.49778 0.51179 0.51672 0.52235 0.52588 0.54037 0.55391 0.56348 0.57842 0.58112 0.58873 0.60363 0.61990 0.62429 0.63520 0.64123 0.65121 0.65580 0.67554 0.68668 0.70015 0.71274 0.71920 0.73804 0.75675 0.76416 0.78776 0.79897 0.81762 0.83258 0.83545 0.84818 0.87717 0.88725 0.89592 0.89829 0.91721 0.92125 0.92864 0.93646 0.94490 0.94923 0.95082 0.95607 0.96264 0.96392 0.97274 0.98181 0.98575 1.00486 1.01576 1.02192 1.04437 1.05803 1.06591 1.07142 1.07597 1.07887 1.09002 1.09238 1.10744 1.11648 1.11783 1.12957 1.14041 1.14266 1.15341 1.16456 1.17384 1.18886 1.20223 1.21913 1.24248 1.25280 1.26006 1.28593 1.31326 1.34614 1.36124 1.40732 1.41837 1.44455 1.48631 1.49239 1.51037 1.56331 1.69384 1.72523 1.76482 22.29199 22.35464 22.47039 22.47857 22.52336 22.54734 22.55385 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 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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 1.13237 0.85942 0.94706 0.92382 1.32106 1.01182 1.09779 0.52420 0.30821 0.31585 1.13240 0.85926 0.95298 0.89165 1.07844 1.14398 1.19469 0.26259 0.32160 0.39237 1.13253 0.85916 0.97311 0.86295 1.20386 1.11478 1.05714 0.43181 0.37645 0.25466 1.15925 0.83090 0.83121 0.75814 1.01015 1.04911 0.99377 0.22423 0.25951 0.16484 1.16004 0.82992 0.90275 0.86428 0.84517 0.89371 1.08359 0.11976 0.15282 0.24761 1.15933 0.83103 0.82395 0.72912 1.07155 1.05515 0.89863 0.24986 0.22857 0.04765 1.17429 0.81382 0.74514 0.45908 0.86995 0.85659 0.89692 0.05967 0.11343 -0.01003 1.17432 0.81402 0.75687 0.31405 0.89646 0.87463 0.81826 0.04591 0.09406 -0.02113 1.17426 0.81421 0.72180 0.65811 0.90665 0.90301 0.86134 0.18347 0.16184 0.14003 1.17427 0.81420 0.72337 0.64124 0.90321 0.92477 0.84286 0.16093 0.20802 0.10137 1.17435 0.81421 0.72476 0.64585 0.88118 0.87211 0.88147 0.16649 0.14790 0.14416 1.17433 0.81390 0.76157 0.36614 0.87122 0.85336 0.86579 0.02613 0.05362 0.07905 1.17435 0.81395 0.73602 0.66937 0.87351 0.74894 0.96150 0.09436 0.03082 0.19338 1.17437 0.81409 0.76727 0.30809 0.88502 0.80944 0.88578 -0.06575 0.06266 -0.04829 1.17464 0.81386 0.80628 0.27534 0.82303 0.75980 0.85242 0.08431 0.13208 0.06507 1.17433 0.81408 0.75049 0.53858 0.87023 0.85315 0.90912 0.11317 0.15059 0.17490 1.17435 0.81407 0.75203 0.55450 0.90893 0.84524 0.87004 0.20857 0.15373 0.11360 1.17432 0.81423 0.73462 0.62405 0.84705 0.88933 0.90288 0.11741 0.12344 0.12954 1.17450 0.81401 0.75533 0.61900 0.77852 0.92506 0.85898 0.11859 0.12984 0.13364 1.17435 0.81426 0.73364 0.61200 0.88315 0.84563 0.89369 0.09699 0.10916 0.15240 1.17435 0.81427 0.73357 0.62434 0.92094 0.91697 0.78380 0.17616 0.16540 0.08136 1.17441 0.81412 0.75460 0.53514 0.89042 0.83362 0.88109 0.16843 0.14531 0.03442 1.17442 0.81413 0.75585 0.53013 0.87236 0.82995 0.90013 0.04476 0.11904 0.16355 1.17441 0.81418 0.75466 0.53214 0.87487 0.84719 0.88446 0.08192 0.19742 0.08658 1.17424 0.81435 0.72549 0.68524 0.87116 0.92280 0.91459 0.14413 0.22721 0.21724 1.17426 0.81441 0.72588 0.67680 0.89509 0.89829 0.91149 0.18794 0.18388 0.21338 0.51163 0.25476 0.51197 0.24323 0.51239 0.25001 0.51059 0.25469 0.51504 0.26041 0.51491 0.25779 0.50851 0.22063 0.51867 0.23207 0.50938 0.19757 0.51168 0.27426 0.51493 0.24859 0.50927 0.24622 0.51572 0.25586 0.47729 0.16058 0.51324 0.29656 0.51811 0.27460 0.51641 0.26194 0.51752 0.25918 0.51589 0.25876 0.51557 0.25476 0.51558 0.25419 0.50944 0.27633 0.51242 0.27148 0.50835 0.26262 0.50876 0.27332 0.51164 0.26739 0.51157 0.26742 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 O O O N N N 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 -0.441610 -0.229961 -0.266448 -0.281124 -0.099660 -0.094837 0.021141 0.232559 -0.524715 -0.494244 -0.452488 0.134894 -0.296203 0.407322 0.213176 -0.348632 -0.395049 -0.356880 -0.307477 -0.315276 -0.391171 -0.231558 -0.204335 -0.247815 -0.696461 -0.681419 0.233607 0.244801 0.237599 0.234721 0.224543 0.227299 0.270858 0.249259 0.293052 0.214056 0.236476 0.244504 0.228418 0.362139 0.190201 0.207287 0.221651 0.223304 0.225351 0.229664 0.230225 0.214230 0.216107 0.229027 0.217918 0.220962 0.221009 0.00000 2.87160742e-01 -1.70567334e+00 -1.22339610e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7299 -4.3354 -3.1096 5.3850 -137.0993 -163.1746 -150.6617 0.7626 -4.1167 -8.0830 13.2125 -12.8627 -0.3498 0.7626 -4.1167 -8.0830 26.3728 -12.3546 -60.6738 4.9825 -43.2487 -32.7885 -9.8145 -31.9003 -33.1644 -42.8126 -9261.1509 -3732.1297 -4071.7484 -122.0966 -1938.3249 -33.6211 30.1845 -1799.5317 42.8746 -2037.0340 -2295.6542 -1258.8173 -15.1714 -575.2264 -79.2415 0 -1166.6912203 3.957E-9 2.459E-5 9.8231905,-9.5631173,-0.2600732,0.5669839,-3.0606945,-6.009512 C01 [X(C20H27N3O3)] 0.2871607 -1.7056733 -1.2233961 @ 0.000023541 -0.000017684 0.000023095 0.000001745 -0.000021345 0.000046846 -0.000012013 0.000051233 -0.000062835 -0.000067689 0.000051497 -0.000019489 0.000018693 -0.000016192 0.000036854 0.000069955 -0.000001230 0.000009489 0.000087707 0.000006293 0.000082862 -0.000024468 0.000059814 0.000019759 -0.000023565 -0.000025014 -0.000066725 -0.000025850 -0.000051097 -0.000057537 0.000015714 0.000029305 0.000003992 -0.000050630 -0.000050625 -0.000041452 0.000065432 0.000057892 0.000022180 0.000030684 -0.000002006 -0.000010609 -0.000005213 -0.000050186 0.000011474 -0.000002835 -0.000013651 0.000017998 -0.000008792 0.000023799 -0.000010092 -0.000034549 -0.000026654 -0.000035103 0.000019808 0.000031996 -0.000014732 -0.000008276 0.000006742 -0.000016210 -0.000021468 0.000019492 0.000011366 0.000001436 0.000005310 -0.000011015 0.000006520 -0.000002558 0.000003640 -0.000012755 0.000008385 0.000008719 -0.000014029 -0.000004301 0.000008416 -0.000001982 0.000008636 0.000021642 0.000010932 0.000017612 0.000000407 0.000008370 0.000009093 0.000019465 0.000010171 0.000007771 0.000012930 0.000007385 0.000008646 -0.000006458 0.000000777 0.000003837 0.000016452 -0.000017195 -0.000017842 0.000001061 -0.000041642 -0.000039962 -0.000003191 0.000000652 0.000009612 0.000005320 -0.000002373 0.000003435 0.000003640 0.000006728 -0.000013371 0.000012298 -0.000031693 -0.000022357 -0.000002904 -0.000003460 -0.000006287 -0.000000949 -0.000018138 -0.000011526 -0.000008627 -0.000018978 -0.000001427 -0.000018848 0.000010841 -0.000002267 -0.000000639 0.000003422 -0.000002121 -0.000013422 0.000001706 -0.000006554 0.000002954 0.000016939 0.000005561 -0.000000061 0.000001289 0.000007106 0.000001354 -0.000001540 0.000001618 -0.000001300 0.000003714 0.000002548 0.000002304 0.000003826 -0.000009300 -0.000007592 0.000007729 -0.000017062 0.000005889 0.000004614 0.000006970 0.000003725 0.000002559 -0.000002334 -0.000015056 0.000000337 -0.000008981 0.000007321 0.000005909 -0.000000268 0.000001392 330.2322999999998 AuxInfo=1/0/N:25,26,20,21,24,22,23,11,16,17,9,10,18,19,14,7,8,12,13,15,5,6,4,1,3,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3,16.3,17.3,18.3,20.3,21.2,25.1/rA:53OOO1NN2NC3C3CCCC3CC3C3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s1s12;s4;s2s3s13;s14;s14;s6;s2s18;s6;s6;s16;s17;s22s23;s20;s21;s9;s9;s10;s10;s11;s11;s13;s16;s17;s18;s18;s19;s19;s1;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000210627 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H27N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.2322999999998 0 1 AuxInfo=1/0/N:25,26,20,21,24,22,23,11,16,17,9,10,18,19,14,7,8,12,13,15,5,6,4,1,3,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3,16.3,17.3,18.3,20.3,21.2,25.1/rA:53OOO1NN2NC3C3CCCC3CC3C3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s1s12;s4;s2s3s13;s14;s14;s6;s2s18;s6;s6;s16;s17;s22s23;s20;s21;s9;s9;s10;s10;s11;s11;s13;s16;s17;s18;s18;s19;s19;s1;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3340.inp" -scrdir="/scratch/" chk=000210627-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 000210627 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000063 0.069014 0.023785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.360024e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2297.5732683818 314 732 314 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C20H27N3O3 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 0 330.2322999999998 AuxInfo=1/0/N:25,26,20,21,24,22,23,11,16,17,9,10,18,19,14,7,8,12,13,15,5,6,4,1,3,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,15.3,16.3,17.3,18.3,20.3,21.2,25.1/rA:53OOO1NN2NC3C3CCCC3CC3C3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s1s12;s4;s2s3s13;s14;s14;s6;s2s18;s6;s6;s16;s17;s22s23;s20;s21;s9;s9;s10;s10;s11;s11;s13;s16;s17;s18;s18;s19;s19;s1;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2405203 0.1010184 0.0907359 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= 22155 NPrTT= 112255 LenC2= 18034 LenP2D= 53986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.54D-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= 289 289 289 290 290 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1166.18462288272 -1166.12555612049 0.059066762225 -1166.49838575636 -0.372829635870 -1166.46746954124 0.030916215122 -1166.65882359390 -0.191354052656 -1166.68864313362 -0.029819539729 -1166.69031099583 -0.001667862202 -1166.69120780036 -0.000896804537 -1166.69123581688 -0.000028016520 -1166.69129526187 -0.000059444991 -1166.69129836631 -0.000003104434 -1166.69129708550 0.000001280804 -1166.69130281240 -0.000005726894 -1166.69130294850 -0.000000136105 -1166.69130296862 -0.000000020123 -1166.69130296900 -0.000000000373 -1166.69130296910 -0.000000000098 -1166.69130296916 -0.000000000061 -1166.69130297 18 1.160985361741e+03 -7.313601572735e+03 2.688351639643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 939524096 MDV= 939320911 LenX= 939320911 LenY= 939221874 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523248 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= 670000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 3.79D+02 1.04D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.07D+02 1.52D+00. 159 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 2.77D-01 4.22D-02. 159 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.39D-04 8.02D-04. 97 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 2.05D-08 1.52D-05. 8 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 2.91D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 1.33D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 744 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.357 53.103 247.602 -7.196 20.305 232.732 420.786 123.623 439.099 -21.790 54.767 438.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8674.600S 2017-11-21T00:26:29.000+01:00 -18.81634 -18.77306 -18.75772 -14.08245 -14.01863 -13.99127 -10.03663 -9.96970 -9.95837 -9.95499 -9.93881 -9.93148 -9.92712 -9.92315 -9.92182 -9.92174 -9.91460 -9.91373 -9.91119 -9.90938 -9.90880 -9.90679 -9.90648 -9.90228 -9.88663 -9.88653 -1.01988 -0.96268 -0.94625 -0.92346 -0.83935 -0.80389 -0.77604 -0.75994 -0.71162 -0.68928 -0.68737 -0.68494 -0.67394 -0.66018 -0.64604 -0.63407 -0.58723 -0.57492 -0.56473 -0.55991 -0.54366 -0.52069 -0.51159 -0.50514 -0.50142 -0.48475 -0.47584 -0.45113 -0.44382 -0.43837 -0.43539 -0.42751 -0.42275 -0.40606 -0.40461 -0.39774 -0.39379 -0.38899 -0.38597 -0.38080 -0.37886 -0.37216 -0.36903 -0.36352 -0.36092 -0.34903 -0.34230 -0.33640 -0.33342 -0.33100 -0.32842 -0.31988 -0.31819 -0.31719 -0.31249 -0.30758 -0.30597 -0.30431 -0.29892 -0.29193 -0.28551 -0.26761 -0.26101 -0.24281 -0.23755 -0.23201 -0.22212 -0.20918 -0.19546 -0.16337 -0.06720 -0.04813 -0.04310 -0.00329 0.02003 0.03693 0.05673 0.07307 0.07610 0.07808 0.08205 0.08600 0.09140 0.09791 0.09915 0.10598 0.11014 0.11647 0.11710 0.12401 0.12619 0.13034 0.13221 0.13409 0.13884 0.14382 0.14751 0.14901 0.15399 0.15766 0.16059 0.16440 0.16761 0.16857 0.17075 0.17187 0.17743 0.18184 0.18468 0.19056 0.19506 0.19972 0.20629 0.20903 0.21129 0.21716 0.22079 0.22436 0.22820 0.23135 0.23200 0.24071 0.24379 0.24875 0.25529 0.25865 0.26458 0.26738 0.27021 0.28097 0.28211 0.28633 0.29191 0.29662 0.30077 0.30860 0.31090 0.31780 0.32122 0.32506 0.32735 0.33309 0.33920 0.34515 0.34988 0.35465 0.35795 0.36354 0.36942 0.37482 0.37522 0.38119 0.38624 0.38997 0.39313 0.39832 0.40271 0.40338 0.40905 0.41591 0.41767 0.42163 0.43068 0.43559 0.44694 0.45124 0.45346 0.45955 0.46667 0.47450 0.47996 0.48505 0.49021 0.49777 0.51178 0.51669 0.52233 0.52585 0.54034 0.55391 0.56348 0.57840 0.58111 0.58873 0.60361 0.61989 0.62429 0.63520 0.64121 0.65120 0.65574 0.67548 0.68670 0.70013 0.71273 0.71919 0.73804 0.75677 0.76419 0.78777 0.79897 0.81763 0.83257 0.83546 0.84819 0.87719 0.88726 0.89593 0.89828 0.91722 0.92124 0.92866 0.93648 0.94489 0.94921 0.95080 0.95607 0.96264 0.96393 0.97275 0.98179 0.98575 1.00486 1.01575 1.02191 1.04437 1.05802 1.06590 1.07140 1.07597 1.07886 1.09002 1.09237 1.10743 1.11647 1.11783 1.12955 1.14040 1.14266 1.15341 1.16455 1.17384 1.18881 1.20220 1.21910 1.24247 1.25279 1.26006 1.28592 1.31327 1.34613 1.36126 1.40730 1.41837 1.44454 1.48630 1.49239 1.51033 1.56331 1.69381 1.72523 1.76483 22.29198 22.35462 22.47038 22.47857 22.52336 22.54733 22.55385 22.55408 22.56443 22.60113 22.61465 22.61945 22.63212 22.63794 22.64132 22.65122 22.67229 22.68191 22.77141 22.79251 31.50325 31.52793 31.56733 41.50807 41.52291 41.54177 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 O O O N N N 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 -0.441596 -0.230010 -0.266454 -0.280620 -0.099573 -0.094835 0.021282 0.231918 -0.524531 -0.494082 -0.452606 0.134515 -0.296143 0.407056 0.213282 -0.348632 -0.394924 -0.356714 -0.307636 -0.315341 -0.391277 -0.231481 -0.204364 -0.247836 -0.696435 -0.681356 0.233606 0.244824 0.237596 0.234729 0.224570 0.227356 0.270825 0.249276 0.293012 0.214024 0.236457 0.244558 0.228448 0.362149 0.190215 0.207302 0.221669 0.223326 0.225310 0.229695 0.230244 0.214222 0.216110 0.229031 0.217905 0.220951 0.220986 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 N N C C C C C C C C C C C C C C C C C C C C -0.079447 -0.230010 -0.266454 -0.280620 -0.099573 -0.094835 0.021282 0.231918 -0.046101 -0.021757 -0.000681 0.134515 -0.025318 0.407056 0.213282 -0.099356 -0.101912 0.093767 0.165369 0.082176 0.053718 -0.006171 0.025331 -0.017592 -0.037072 -0.021514 0.00000 2.80112142e-01 -1.37969616e+00 1.58284454e+00 2.74356835e+02 5.31031940e+01 2.47602134e+02 -7.19557673e+00 2.03051174e+01 2.32731963e+02 -3.5910 -0.0005 0.0003 0.0003 3.3528 7.4276 11.4459 16.4275 18.9093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9580 16.2894 18.6629 33.2494 39.4380 47.5221 53.0086 61.5779 72.5090 88.8182 97.5892 105.7255 135.0431 146.3224 160.2616 173.9556 207.7561 209.4023 224.2643 231.2673 249.2694 271.0944 280.0548 291.3039 298.6067 309.5578 329.7301 371.6663 391.8259 399.0137 407.7639 408.7607 459.1692 484.0882 512.7582 533.2933 542.3672 590.8176 612.0758 615.3869 639.1169 654.8987 683.2594 694.8716 707.4336 719.3929 741.1745 763.3917 766.6143 771.9049 796.5142 807.2675 830.2794 839.9902 853.5221 854.4441 897.3813 898.8971 900.1284 916.3706 917.6774 974.0910 974.7138 984.9439 987.2646 996.1378 1005.7981 1019.1666 1034.1997 1036.5198 1045.8462 1050.9200 1062.1583 1070.6138 1075.1744 1088.3620 1096.0073 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3.2574 3.6610 4.4274 4.8393 6.5305 5.8008 5.3977 6.6037 4.2554 1.9397 2.5782 4.3824 2.8357 4.7557 1.7625 1.1331 1.2872 1.2388 2.3057 1.3221 5.8026 5.2074 1.8105 2.0007 2.0236 1.4925 4.4393 2.5173 1.3653 5.4926 6.0351 1.3190 2.9876 2.9520 3.5342 2.7509 1.8831 2.6249 2.4419 1.9756 2.2007 2.1349 1.6836 1.6423 1.1863 2.6117 1.0546 2.1646 1.6930 1.2977 1.3073 1.4056 2.0652 1.4530 2.0651 1.5280 1.4428 1.1338 1.3781 1.1844 2.1059 1.5255 1.3116 1.4977 1.3405 1.2250 1.3229 1.3518 3.8235 1.2874 1.2913 1.2731 8.7091 3.3629 1.0985 2.7799 1.0615 1.1126 1.0496 1.0913 1.0480 1.0620 1.1237 1.1210 1.0760 3.5844 1.0760 5.3743 6.1750 6.8671 8.5325 6.1566 1.0712 1.0687 1.0632 1.0351 1.0648 1.0359 1.0616 1.0679 1.0853 1.0959 1.0991 1.0956 1.0754 1.0760 1.0989 1.1006 1.1047 1.0995 1.0858 1.1005 1.0853 1.1098 1.0906 1.0965 1.0941 1.0958 1.0651 0.0004 0.0006 0.0007 0.0024 0.0038 0.0055 0.0044 0.0124 0.0109 0.0181 0.0309 0.0218 0.0389 0.0285 0.0240 0.0480 0.0946 0.0355 0.1185 0.0674 0.1361 0.0880 0.2226 0.1277 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