Gaussian 09 GINC-KIMIK2028 CBGUSER 000081709 EM64L-G09RevD.01 13-Jun-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 395.1535999999997 0 1 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,9,10,11,12,15,16,7,8,17,18,19,20,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:52ClClO1O1NNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s3s5s7;s4s6s8;s5;s6;s15;s16;s1s17;s2s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17058.inp" -scrdir="/scratch/" chk=000081709.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081709 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 15 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 19 20 13 14 13 15 39 14 16 40 9 10 13 29 11 12 14 30 11 31 32 12 33 34 35 36 37 38 17 41 42 18 43 44 19 21 20 22 23 24 25 45 26 46 27 47 28 48 27 49 28 50 51 52 1.726 1.7259 1.2281 1.2282 1.3845 1.445 1.0155 1.3843 1.4452 1.0163 1.53 1.5299 1.5012 1.0987 1.5274 1.5276 1.4979 1.0984 1.5286 1.0948 1.0984 1.528 1.0981 1.0968 1.0971 1.0978 1.0967 1.0976 1.5014 1.0973 1.0948 1.5014 1.0974 1.0951 1.3914 1.3917 1.3914 1.3917 1.3949 1.3949 1.3949 1.0867 1.395 1.0867 1.3949 1.087 1.3948 1.0871 1.3947 1.0861 1.3948 1.086 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 14 14 16 9 9 9 10 10 13 11 11 11 12 12 14 7 7 7 11 11 31 7 7 7 12 12 33 8 8 8 9 9 35 8 8 8 10 10 37 3 3 5 4 4 6 5 5 5 17 17 41 6 6 6 18 18 43 15 15 19 16 16 20 1 1 17 2 2 18 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 39 39 16 40 40 10 13 29 13 29 29 12 14 30 14 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 5 7 7 6 8 8 17 41 42 41 42 42 18 43 44 43 44 44 19 21 21 20 22 22 17 23 23 18 24 24 25 45 45 26 46 46 27 47 47 28 48 48 27 49 49 28 50 50 25 51 51 26 52 52 123.1694 119.6018 117.0155 123.1625 119.015 117.734 112.7492 111.0543 108.4691 110.1498 107.8843 106.2574 111.333 109.9029 107.9588 109.2322 109.0425 109.3374 113.4102 112.9214 107.8757 108.806 107.8245 105.5839 113.0689 108.3167 111.31 108.2029 109.5983 106.0449 111.7706 109.9873 110.6635 109.4206 108.5742 106.2597 111.5766 110.1151 109.8507 110.6064 108.8455 105.6679 125.8923 121.8468 112.2523 125.9001 121.8454 112.2456 111.9748 106.313 111.032 109.7964 112.2193 105.1018 111.9737 106.5305 110.3617 110.025 112.5398 105.0078 121.4119 118.1076 120.4805 121.4091 118.1005 120.4904 121.5487 118.6953 119.756 121.5536 118.6986 119.7478 119.7544 121.091 119.1544 119.75 121.0823 119.1674 120.005 120.9049 119.0901 120.0113 120.908 119.0807 120.0072 120.0057 119.987 119.9992 120.0038 119.997 119.9969 120.01 119.9931 120.0013 120.0126 119.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D140 D141 D142 D143 D144 D145 D146 15 15 39 39 13 13 13 39 39 39 16 16 40 40 14 14 14 40 40 40 10 10 10 13 13 13 29 29 29 9 9 9 13 13 13 29 29 29 9 9 10 10 29 29 12 12 12 14 14 14 30 30 30 11 11 11 14 14 14 30 30 30 11 11 12 12 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 41 41 42 42 6 6 43 43 44 44 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 1 1 17 17 2 2 18 18 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 3 7 3 7 17 41 42 17 41 42 4 8 4 8 18 43 44 18 43 44 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 3 5 3 5 3 5 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 4 6 4 6 4 6 8 35 36 8 35 36 8 35 36 8 37 38 8 37 38 8 37 38 19 21 19 21 19 21 20 22 20 22 20 22 1 23 1 23 25 45 25 45 2 24 2 24 26 46 26 46 27 47 27 47 28 48 28 48 27 49 27 49 28 50 28 50 25 51 25 51 26 52 26 52 23 51 23 51 24 52 24 52 -0.0059 178.9406 -174.5361 4.4104 122.0115 -118.0793 -4.2902 -63.3265 56.5826 170.3717 0.0054 178.9351 -176.4932 2.4365 152.0034 -87.6701 25.7999 -31.456 88.8706 -157.6595 -48.2645 -172.6301 71.0836 75.907 -48.4586 -164.7449 -167.6798 67.9546 -48.3317 48.8473 -71.063 172.7282 -75.8205 164.2692 48.0605 168.6008 48.6904 -67.5183 -122.6176 58.3871 3.018 -175.9774 119.6171 -59.3782 -55.1803 -176.9325 65.9643 -176.3443 61.9035 -55.1997 64.4759 -57.2763 -174.3795 55.8426 -67.3796 176.6444 177.3977 54.1756 -61.8005 -63.1684 173.6095 57.6334 31.0385 -147.9409 -91.3782 89.6424 149.3704 -29.609 51.6117 173.6897 -70.7367 178.1797 -59.7423 55.8313 -67.7657 54.3123 169.8859 -52.8468 70.0954 -174.2339 67.1287 -169.929 -54.2583 -177.662 -54.7198 60.9509 -89.9876 90.0015 152.1623 -27.8485 35.6657 -144.3452 -89.9859 90.0062 151.7448 -28.263 35.0223 -144.9856 -0.0032 179.9827 -179.9921 -0.0062 -179.9876 -0.1553 0.0017 179.834 -0.0053 179.9831 -179.9973 -0.0089 -179.9794 -0.1523 0.0128 179.8399 179.9982 0.0057 0.0119 -179.9805 179.997 0.0009 0.0083 -179.9878 -0.0028 179.9528 -179.8384 0.1173 -0.0162 179.9486 -179.8466 0.1181 -0.0131 -179.9831 179.9795 0.0094 -0.0118 -179.9946 179.9845 0.0016 0.0085 179.9786 -179.9471 0.0229 0.0157 179.9986 -179.949 0.0338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 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= 25200 NPrTT= 125908 LenC2= 19105 LenP2D= 56660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 7.37D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00251 0.00506 0.00592 0.00680 0.00722 0.00772 0.00842 0.01032 0.01407 0.01431 0.01602 0.01616 0.01931 0.02104 0.02136 0.02152 0.02155 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02166 0.02170 0.02178 0.02186 0.02195 0.02233 0.02315 0.02542 0.02913 0.03611 0.03863 0.04023 0.04146 0.04343 0.04526 0.04824 0.04885 0.04963 0.05240 0.05543 0.05571 0.05696 0.05870 0.06117 0.06351 0.06680 0.06872 0.07253 0.08080 0.08102 0.08213 0.08366 0.08551 0.09305 0.10028 0.10112 0.12119 0.13286 0.13461 0.13789 0.15358 0.15721 0.15842 0.15996 0.15999 0.16000 0.16000 0.16002 0.16004 0.16010 0.16024 0.16568 0.18644 0.20060 0.20617 0.21760 0.21969 0.21986 0.22009 0.22372 0.22518 0.22928 0.23284 0.24485 0.24716 0.25005 0.25109 0.25391 0.25761 0.25962 0.27098 0.27520 0.27990 0.28110 0.28364 0.29675 0.29811 0.30200 0.30393 0.32275 0.32499 0.32931 0.33265 0.33818 0.33861 0.33880 0.33925 0.33965 0.34001 0.34021 0.34043 0.34066 0.34101 0.34300 0.34326 0.34563 0.34730 0.35154 0.35163 0.35179 0.35204 0.35268 0.35272 0.35276 0.35370 0.35548 0.38925 0.40038 0.42344 0.42380 0.42971 0.43228 0.44963 0.45272 0.46384 0.46470 0.46503 0.46522 0.46816 0.47084 0.47184 0.48188 0.48305 0.50607 0.88245 0.91881 RFO step: Lambda=-5.04144094D-08. 1 2 0.00120647 0.00000067 0.00000028 0.00000005 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 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 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0.00000 0.00002 0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00004 0.00001 -0.00009 -0.00008 -0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00000 3.44509 3.45105 2.40170 2.39777 2.61652 2.79013 1.92806 2.62679 2.78570 1.93016 2.93616 2.93327 2.92934 2.10064 2.92844 2.94463 2.89888 2.10326 2.92312 2.09661 2.09692 2.91966 2.09631 2.08553 2.09223 2.08962 2.09066 2.09124 2.87078 2.09404 2.08916 2.87313 2.09373 2.09003 2.67898 2.68362 2.67818 2.68376 2.66181 2.66086 2.66851 2.07290 2.66873 2.07284 2.67106 2.06720 2.67172 2.06729 2.67060 2.06923 2.67022 2.06917 2.06952 2.06937 2.11969 2.09650 2.06620 2.13098 2.08271 2.06797 1.91802 2.02875 1.88733 1.91397 1.88190 1.82664 1.92235 1.93864 1.89709 1.91319 1.88508 1.90656 1.97047 1.95496 1.87141 1.92562 1.90178 1.83287 1.95380 1.89552 1.90049 1.91679 1.91144 1.88439 1.93506 1.91996 1.88615 1.91555 1.94075 1.86492 1.94406 1.89861 1.92178 1.91290 1.91906 1.86564 2.11449 2.12322 2.04390 2.12627 2.14718 2.00929 1.96184 1.92142 1.84827 1.90345 1.95564 1.87068 1.95814 1.92656 1.84311 1.90274 1.95707 1.87407 2.14836 2.09436 2.04042 2.14996 2.09497 2.03826 2.09258 2.05287 2.13772 2.08963 2.05287 2.14059 2.12499 2.06611 2.09208 2.12548 2.06565 2.09204 2.08105 2.09130 2.11081 2.07980 2.09373 2.10962 2.08980 2.09483 2.09855 2.09038 2.09458 2.09823 2.09236 2.08657 2.10425 2.09184 2.08675 2.10459 0.02002 3.10239 3.11807 -0.08274 2.50296 -1.65450 0.36215 -0.59583 1.52989 -2.73664 0.07121 -3.03898 -3.13062 0.04238 2.39201 -1.76525 0.25508 -0.68983 1.43609 -2.82676 -0.94626 -3.13279 1.14847 1.23998 -0.94656 -2.94848 -2.99629 1.10036 -0.90156 0.94597 -1.17334 3.06194 -1.30457 2.85930 0.81139 2.99937 0.88006 -1.16784 -2.70836 0.49277 -0.52007 2.68106 1.49463 -1.58742 -0.97325 -3.09529 1.15783 -3.09630 1.06485 -0.96522 1.08880 -1.03324 -3.06331 0.98763 -1.12269 3.12138 3.12574 1.01542 -1.02369 -1.08180 3.09106 1.05195 0.74181 -2.43160 -1.38658 1.72320 2.83427 -0.33914 0.97446 3.09908 -1.12443 -3.10640 -0.98177 1.07790 -1.10274 1.02188 3.08155 -0.98620 1.11573 -3.12152 1.12081 -3.06045 -1.01452 -3.09584 -0.99391 1.05203 -1.24408 1.90856 2.90318 -0.22736 0.83499 -2.29556 -1.22145 1.91893 2.92227 -0.22054 0.84944 -2.29337 -0.00136 -3.13932 3.12950 -0.00846 3.13644 -0.00043 0.00522 -3.13165 -0.02370 3.13355 3.11907 -0.00687 -3.13517 0.00938 0.00529 -3.13335 -3.13231 0.00344 0.00573 3.14148 -3.12361 0.01016 0.00264 3.13641 0.00061 -3.13848 3.13741 -0.00167 0.00042 -3.13939 3.13902 -0.00080 0.00050 3.13814 -3.13518 0.00246 0.00340 3.14000 -3.13030 0.00630 -0.00357 -3.14117 3.13551 -0.00209 -0.00489 -3.14143 3.13493 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.005113 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136377e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 15 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 19 20 13 14 13 15 39 14 16 40 9 10 13 29 11 12 14 30 11 31 32 12 33 34 35 36 37 38 17 41 42 18 43 44 19 21 20 22 23 24 25 45 26 46 27 47 28 48 27 49 28 50 51 52 1.8231 1.8263 1.2709 1.2688 1.3846 1.4765 1.0203 1.39 1.4742 1.0214 1.5537 1.5522 1.55 1.1116 1.5496 1.5583 1.5339 1.113 1.5469 1.1095 1.1096 1.545 1.1093 1.1036 1.1072 1.1058 1.1063 1.1066 1.5191 1.1081 1.1055 1.5204 1.1079 1.106 1.4176 1.4201 1.4172 1.4202 1.4086 1.408 1.4121 1.0969 1.4122 1.0969 1.4135 1.0939 1.4138 1.094 1.4132 1.095 1.413 1.095 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 14 14 16 9 9 9 10 10 13 11 11 11 12 12 14 7 7 7 11 11 31 7 7 7 12 12 33 8 8 8 9 9 35 8 8 8 10 10 37 3 3 5 4 4 6 5 5 5 17 17 41 6 6 6 18 18 43 15 15 19 16 16 20 1 1 17 2 2 18 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 39 39 16 40 40 10 13 29 13 29 29 12 14 30 14 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 5 7 7 6 8 8 17 41 42 41 42 42 18 43 44 43 44 44 19 21 21 20 22 22 17 23 23 18 24 24 25 45 45 26 46 46 27 47 47 28 48 48 27 49 49 28 50 50 25 51 51 26 52 52 121.4423 120.1331 118.3776 122.095 119.3398 118.4772 109.8969 116.2286 108.1304 109.6651 107.8326 104.664 110.1411 111.0806 108.6956 109.6083 108.0033 109.2474 112.9031 112.0027 107.2277 110.3293 108.9647 105.0169 111.9417 108.6069 108.8913 109.8242 109.5214 107.964 110.8725 110.0089 108.0666 109.7517 111.1953 106.8518 111.3865 108.7781 110.1062 109.6072 109.9565 106.8929 121.1501 121.6527 117.1064 121.829 123.0159 115.1288 112.4093 110.0841 105.9034 109.0636 112.0491 107.1742 112.1835 110.3802 105.6012 109.0291 112.1356 107.3768 123.0927 119.9976 116.9068 123.1776 120.0377 116.7846 119.9005 117.6138 122.4854 119.7257 117.6185 122.6502 121.7515 118.3829 119.8651 121.7775 118.3588 119.8635 119.2336 119.8265 120.939 119.1599 119.9683 120.8703 119.7394 120.0246 120.2359 119.7721 120.0109 120.2169 119.8818 119.5562 120.5616 119.8543 119.5636 120.5815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D139 D140 D141 D142 D143 D144 D145 15 15 39 39 13 13 13 39 39 39 16 16 40 40 14 14 14 40 40 40 10 10 10 13 13 13 29 29 29 9 9 9 13 13 13 29 29 29 9 9 10 10 29 29 12 12 12 14 14 14 30 30 30 11 11 11 14 14 14 30 30 30 11 11 12 12 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 41 41 42 42 6 6 43 43 44 44 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 1 1 17 17 2 2 18 18 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 3 7 3 7 17 41 42 17 41 42 4 8 4 8 18 43 44 18 43 44 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 3 5 3 5 3 5 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 4 6 4 6 4 6 8 35 36 8 35 36 8 35 36 8 37 38 8 37 38 8 37 38 19 21 19 21 19 21 20 22 20 22 20 22 1 23 1 23 25 45 25 45 2 24 2 24 26 46 26 46 27 47 27 47 28 48 28 48 27 49 27 49 28 50 28 50 25 51 25 51 26 52 26 52 23 51 23 51 24 52 24 1.1665 177.7578 178.6325 -4.7762 143.4462 -94.7547 20.7818 -34.063 87.7362 -156.7274 4.0907 -174.0962 -179.3741 2.4389 137.0622 -101.1276 14.6271 -39.5017 82.3086 -161.9368 -54.2091 -179.4833 65.8157 71.0504 -54.2238 -168.9248 -171.6738 63.052 -51.649 54.201 -67.2259 175.4407 -74.7358 163.8373 46.5039 171.851 50.4241 -66.9093 -155.2004 28.2267 -29.8232 153.6038 85.6232 -90.9497 -55.7576 -177.3428 66.3421 -177.3896 61.0251 -55.2899 62.384 -59.2013 -175.5163 56.5925 -64.3248 178.8479 179.096 58.1787 -58.6486 -61.9746 177.1081 60.2808 42.5634 -139.2737 -79.3795 98.7835 162.462 -19.375 55.8218 177.558 -64.4332 -178.003 -56.2669 61.7419 -63.2006 58.5356 176.5444 -56.5127 63.918 -178.8545 64.2101 -175.3592 -58.1317 -177.3879 -56.9572 60.2703 -71.2929 109.3481 166.3292 -13.0299 47.8378 -131.5213 -70.0204 109.9022 167.4008 -12.6767 48.627 -131.4505 -0.0792 -179.8539 179.2984 -0.4763 179.6937 -0.0415 0.2959 -179.4394 -1.3538 179.5313 178.7213 -0.3936 -179.6246 0.5466 0.3028 -179.526 -179.4576 0.2059 0.322 179.9855 -178.9803 0.5729 0.1522 179.7054 0.0318 -179.8209 179.7632 -0.0894 0.0241 -179.875 179.8504 -0.0488 0.0283 179.8021 -179.6313 0.1425 0.1938 179.9095 -179.3552 0.3605 -0.1995 -179.971 179.6528 -0.1187 -0.2793 -179.9921 179.6196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 395.1535999999997 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,9,10,11,12,15,16,7,8,17,18,19,20,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:52ClClO1O1NNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s3s5s7;s4s6s8;s5;s6;s15;s16;s1s17;s2s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3494228 0.0561635 0.0542797 -14.01461 -9.98325 -9.97935 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.3479 -3.4073 5.5972 6.5620 -125.2111 -174.2297 -177.6899 3.6534 5.2355 -3.3131 33.8325 -15.1861 -18.6464 3.6534 5.2355 -3.3131 -52.9115 -29.0423 84.2226 66.9151 -58.2859 108.8604 -28.5947 -8.4060 36.8594 -5.6673 -19200.7348 -2304.1875 -1675.2554 328.4052 309.1207 97.9413 97.4586 -114.1737 96.1054 -3951.1654 -3762.2694 -696.1460 137.8718 15.3221 4.6026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1535999999997 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,9,10,11,12,15,16,7,8,17,18,19,20,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:52ClClO1O1NNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s3s5s7;s4s6s8;s5;s6;s15;s16;s1s17;s2s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3122738 0.0633767 0.0591007 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= 316 316 317 317 318 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 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= 25200 NPrTT= 125908 LenC2= 19394 LenP2D= 57278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 8.13D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 316 316 316 316 317 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2030.57712160500 -2030.51880041760 0.058321187401 -2030.96888786026 -0.450087442656 -2030.76789948153 0.200988378730 -2031.14254524441 -0.374645762886 -2031.18006600242 -0.037520758005 -2031.18226266766 -0.002196665238 -2031.18248887205 -0.000226204396 -2031.18252105368 -0.000032181631 -2031.18225248183 0.000268571855 -2031.18226045778 -0.000007975954 -2031.18225574600 0.000004711784 -2031.18226341193 -0.000007665930 -2031.18226366629 -0.000000254363 -2031.18226367438 -0.000000008084 -2031.18226367501 -0.000000000635 -2031.18226367502 -0.000000000013 -2031.18226367497 0.000000000057 -2031.18226367 18 2.024990991898e+03 -1.037551191671e+04 3.519372738069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36873927e-01 -1.34054675e+00 2.20211085e+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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.032298218 0.003725380 -0.025942142 0.027212418 0.009386380 -0.031382810 -0.003168771 0.013732362 -0.053516731 0.011245642 0.051679363 -0.018399761 -0.007795560 0.000371333 -0.010663331 0.006286478 -0.001857812 -0.008470581 -0.003903224 -0.008795968 0.002733811 0.009977390 -0.004554416 0.003896525 -0.010447881 -0.002707912 0.015099582 -0.006608888 -0.003412882 0.003469946 0.009334802 0.000820651 -0.001906742 -0.002441009 -0.003950782 -0.008581430 0.013058924 -0.008323897 0.037632168 -0.019982692 -0.037040304 0.018913050 0.013109869 -0.010021048 -0.006101853 -0.001621388 0.013442367 0.009466748 -0.005693241 -0.021309288 -0.012065758 0.024743249 0.012573795 0.007946898 0.021382473 0.008791757 0.018474797 -0.025445735 -0.010269534 0.013470305 0.008905251 0.003832561 0.008109386 -0.010838495 -0.004689858 0.006318181 -0.002290565 0.014057833 -0.000414794 -0.007083446 -0.003387871 -0.012350177 0.011111490 -0.002225224 0.010384419 -0.008736612 -0.003852817 0.011581048 0.004167360 0.007223736 0.004014269 -0.008505907 -0.003528395 -0.001189453 0.003023471 -0.007017964 0.003993973 -0.003850880 -0.006534804 0.005455772 0.007264783 0.000822566 0.000619486 -0.002756826 -0.005307319 0.006361499 -0.003497433 -0.005071433 0.006242247 0.003799928 -0.000755614 -0.004538802 -0.000496011 0.003473346 0.005190376 -0.002270474 0.005008227 -0.005150569 0.004889942 0.002851821 -0.002103360 -0.006813486 -0.002033920 -0.001614910 -0.001370571 0.000267335 0.004302899 -0.000311240 -0.003732068 0.000713103 0.010304224 -0.001829863 -0.001526095 -0.009785484 0.001450827 -0.001784139 -0.006691546 0.007258385 0.006131246 0.005277745 -0.000382687 -0.005997852 0.001087184 -0.007089261 -0.001205033 0.004144833 0.002951806 0.004804291 -0.003618797 0.003809542 -0.002783205 0.000661893 0.000227407 -0.005804335 0.005131731 -0.000222926 0.004053865 -0.004360206 -0.001410029 0.004582528 0.001956937 0.005629169 0.001871022 -0.005393428 -0.002072052 -0.002339576 0.053516731 0.011676552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2031.21942917175 -2031.21945916906 -0.000029997309 -2031.21945872946 0.000000439601 -2031.21945930613 -0.000000576671 -2031.21945934473 -0.000000038600 -2031.21945935509 -0.000000010366 -2031.21945935557 -0.000000000480 -2031.21945935561 -0.000000000031 -2031.21945935569 -0.000000000085 -2031.21945936 9 2.022958846510e+03 -1.041248038643e+04 3.539164841058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V -100.703785 -100.697089 -18.721485 -18.720450 -14.022606 -14.020689 -9.988506 -9.987750 -9.972675 -9.967052 -9.940880 -9.937736 -9.937485 -9.933034 -9.926422 -9.925188 -9.924894 -9.922187 -9.921138 -9.920753 -9.920709 -9.917866 -9.909869 -9.906913 -9.902398 -9.888189 -9.885150 -9.884166 -9.182705 -9.175932 -7.008424 -7.001699 -6.994937 -6.994248 -6.988140 -6.987448 -0.934969 -0.934673 -0.841602 -0.839388 -0.811922 -0.807402 -0.764092 -0.758937 -0.757199 -0.716261 -0.709803 -0.688773 -0.675710 -0.670988 -0.666601 -0.638106 -0.627510 -0.575866 -0.562668 -0.558134 -0.548676 -0.544228 -0.539419 -0.534510 -0.521442 -0.500552 -0.475215 -0.468024 -0.453963 -0.443753 -0.437286 -0.430460 -0.424939 -0.420420 -0.414902 -0.410993 -0.405454 -0.392136 -0.389714 -0.385245 -0.384042 -0.382482 -0.373237 -0.372900 -0.357399 -0.353023 -0.350950 -0.345344 -0.341495 -0.337624 -0.330206 -0.326602 -0.322577 -0.320895 -0.318662 -0.312137 -0.308556 -0.303377 -0.295826 -0.293522 -0.286660 -0.275056 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0.452428 0.458713 0.470956 0.474009 0.475609 0.488122 0.488794 0.498230 0.500966 0.504969 0.513996 0.522767 0.531889 0.538139 0.541015 0.551072 0.558787 0.572885 0.592774 0.595071 0.598323 0.598966 0.606505 0.608303 0.614797 0.623335 0.645165 0.653913 0.673754 0.678906 0.686614 0.689208 0.714324 0.726361 0.736897 0.747638 0.753900 0.756074 0.770598 0.773809 0.788841 0.790096 0.802658 0.807405 0.825617 0.836818 0.854970 0.859034 0.869498 0.882093 0.893228 0.898170 0.903045 0.908401 0.916633 0.919045 0.921369 0.932342 0.953608 0.961747 0.974401 0.996152 1.002810 1.014515 1.023102 1.031379 1.038386 1.046699 1.053386 1.059754 1.080260 1.110831 1.113742 1.119272 1.132090 1.144323 1.150018 1.153022 1.158918 1.169505 1.170864 1.192990 1.196130 1.197896 1.223542 1.238491 1.256446 1.267007 1.270102 1.291802 1.308039 1.331190 1.414426 1.436857 1.444611 1.457124 1.475192 1.518479 1.562377 1.746152 1.764825 5.893495 5.910443 5.918205 5.933883 5.965264 5.975346 8.855591 8.861195 22.286175 22.293823 22.424166 22.481419 22.511881 22.517002 22.555213 22.559801 22.581585 22.611206 22.616495 22.620955 22.646616 22.652774 22.656416 22.660494 22.662734 22.683858 22.692846 22.700956 22.763198 22.768581 31.502822 31.510667 41.586373 41.589582 217.762196 217.767859 137.016846 137.016835 29.117438 29.117432 22.045457 22.045216 15.957584 15.956715 15.955410 15.955315 15.957465 15.957474 15.954947 15.954910 15.954676 15.956131 15.954994 15.955892 15.954694 15.955033 15.956050 15.955899 15.957552 15.957062 15.957753 15.957172 15.957627 15.957280 21.398288 21.398389 20.479314 20.479388 20.497368 20.497790 20.497475 20.497909 2.431772 2.433065 2.033153 2.046870 1.922753 1.898553 2.297350 2.176877 1.466454 1.591372 1.617663 1.541903 1.973246 1.961891 1.433024 1.643829 1.639230 1.580733 1.476174 1.471195 1.464130 1.575020 1.584399 1.569261 1.570753 1.290600 1.239071 1.226223 1.217398 1.260049 1.264905 1.331990 1.237423 1.413559 1.397327 1.418482 1.413703 1.329476 1.502215 1.470782 1.321845 1.186281 1.352279 1.360519 1.299985 1.286312 1.400381 1.194103 1.725048 1.663368 1.291308 1.471964 1.506018 1.575926 1.662926 1.585984 1.547121 1.590697 1.253347 1.727970 1.627752 1.282850 1.849572 1.991666 2.298949 1.463336 1.211582 1.214171 1.694536 1.724648 1.969013 1.965802 2.314179 2.311329 1.498941 1.486027 1.496474 1.487947 2.498043 2.178867 2.312139 2.571523 1.266464 1.369541 1.689365 1.716979 1.190182 1.276472 1.349854 1.369616 1.327037 1.192684 1.194138 1.197649 1.263898 1.165705 1.221638 1.259273 1.227401 1.297284 1.414837 1.332527 1.245202 1.346944 1.506251 1.160902 1.305747 1.304570 1.372591 1.314906 1.418964 1.528493 1.472831 1.390429 1.463435 1.283086 1.358185 1.270977 1.510393 1.129857 1.366440 1.232991 1.170592 1.514982 1.308988 1.410318 1.436115 1.325090 1.327653 1.469874 1.614508 1.519677 1.487531 1.519556 1.577525 1.830672 1.627335 1.518113 1.799866 1.407008 1.480638 1.579109 1.894885 1.722820 1.700647 1.843514 1.648212 1.839653 1.823394 1.613935 1.635460 1.799273 1.580537 1.887822 1.715256 2.518239 1.862641 2.197658 1.802918 2.074754 1.788850 2.033247 1.975313 1.931925 2.029214 2.363412 2.002898 2.070542 2.197565 2.009050 2.173633 2.121665 2.259516 2.114296 2.044405 2.161465 2.192381 2.238077 2.262725 2.483467 2.053410 2.610948 2.126647 2.424395 2.555376 2.617601 2.530016 2.151827 2.194866 2.410848 2.097190 2.017115 2.466043 2.777369 2.248100 2.483389 2.233343 2.477149 2.219096 2.772419 2.787313 2.347256 2.383034 2.382439 2.530996 2.687266 2.365556 2.719975 2.631525 2.295347 2.430878 2.534990 2.611728 2.745932 2.749440 2.709862 2.758961 2.557693 2.766799 2.829663 2.717662 2.777251 2.915763 2.862672 2.940895 2.909390 2.936574 2.879746 2.852569 2.848451 2.874778 2.961568 3.010247 2.979988 3.050703 2.989397 2.990911 3.103091 3.111841 3.051589 2.939731 3.108888 2.732811 2.759247 2.782880 2.793769 2.884209 2.965371 2.887524 2.934660 2.759007 2.743949 2.832329 2.944524 2.857521 2.844769 2.828772 2.882816 2.970726 2.963221 2.913378 2.848736 2.864026 2.951821 3.004015 2.969755 3.006517 3.027259 3.681895 3.602446 5.170110 5.185994 16.518528 16.528186 16.570935 16.551954 16.509036 16.508502 34.883663 34.884107 57.407597 57.407570 57.412241 57.405867 57.408417 57.408486 57.406251 57.406119 57.409205 57.404455 57.402352 57.409705 57.399135 57.396976 57.396548 57.390717 57.389108 57.382732 57.370264 57.389098 57.382800 57.383022 80.073775 80.073610 105.843397 105.842864 561.978706 561.977880 2.022958846510D+03 PT15869.400S 2017-06-13T07:23:47.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22402 0.97478 1.00907 1.09231 0.92480 1.79061 1.80361 1.79438 0.22783 0.22660 0.22778 0.77413 0.94147 0.81932 0.68506 0.92871 0.77972 0.74382 1.22404 0.97461 1.00931 1.09093 0.92165 1.79580 1.80136 1.79161 0.22732 0.22743 0.22765 0.84104 0.90567 0.78825 0.78367 0.93088 0.69798 1.13243 0.85924 0.96964 0.84170 1.26500 1.06456 1.08175 0.41358 0.36939 0.22681 1.13244 0.85925 0.97058 0.83860 1.25345 1.11698 1.03928 0.40506 0.25443 0.35737 1.15913 0.83112 0.82380 0.69656 0.97783 1.15099 0.99977 0.08491 0.44325 0.17571 1.15916 0.83110 0.82720 0.69160 0.96912 0.98912 1.16378 0.10039 0.16974 0.46265 1.17422 0.81401 0.72147 0.61052 0.88811 0.90205 0.87913 0.10288 0.09405 0.04979 1.17422 0.81400 0.72426 0.59050 0.89249 0.88679 0.89188 0.09767 0.04099 0.06930 1.17424 0.81415 0.72228 0.63060 0.91526 0.88366 0.88122 0.18798 0.09252 0.15915 1.17425 0.81417 0.72288 0.64012 0.86185 0.89121 0.92631 0.08785 0.15313 0.17178 1.17422 0.81417 0.72076 0.63807 0.86341 0.89258 0.93077 0.08423 0.11956 0.21953 1.17423 0.81416 0.72184 0.63407 0.91535 0.88336 0.88698 0.19078 0.13293 0.13157 1.17448 0.81400 0.78955 0.21195 0.86589 0.76022 0.88751 0.06339 0.14831 0.05945 1.17447 0.81392 0.78997 0.21467 0.86520 0.90373 0.74707 0.06268 0.06310 0.15141 1.17417 0.81419 0.72430 0.71954 0.86898 0.89779 0.92663 0.13708 0.12805 0.18815 1.17418 0.81420 0.72655 0.69402 0.84751 0.86995 0.97530 0.04635 0.10677 0.23875 1.17432 0.81389 0.75735 0.30372 0.87128 0.90617 0.84285 -0.06550 -0.29777 0.05115 1.17431 0.81388 0.75384 0.33425 0.90616 0.80527 0.91155 -0.09805 0.16449 -0.33724 1.17433 0.81382 0.74399 0.70153 0.81673 0.96890 0.82424 0.08772 0.13364 0.14963 1.17434 0.81381 0.74372 0.70300 0.88464 0.84857 0.87553 0.09661 0.23642 0.02850 1.17435 0.81403 0.75388 0.52206 0.86174 0.94281 0.83293 0.12412 0.20448 0.16431 1.17435 0.81402 0.75420 0.52470 0.90608 0.78946 0.94034 0.06295 0.22123 0.20528 1.17435 0.81403 0.75476 0.49780 0.86349 0.93712 0.83153 0.09428 0.12356 0.13124 1.17435 0.81403 0.75465 0.49633 0.88891 0.78895 0.95466 -0.00273 0.19402 0.15906 1.17437 0.81412 0.75520 0.50444 0.87172 0.92003 0.83690 0.19517 -0.03601 0.20690 1.17437 0.81412 0.75528 0.50552 0.91077 0.78263 0.93472 0.08761 0.21295 0.06254 1.17438 0.81413 0.75663 0.51540 0.85635 0.94061 0.82824 0.10447 0.08123 0.15516 1.17438 0.81413 0.75672 0.51623 0.92049 0.78442 0.91990 0.15188 0.22408 -0.03560 0.51936 0.24769 0.52226 0.28096 0.52139 0.27716 0.51949 0.28025 0.52004 0.28943 0.51425 0.25327 0.51883 0.27562 0.51266 0.22718 0.51231 0.19793 0.52002 0.28117 0.50052 0.19664 0.49820 0.19093 0.51973 0.25253 0.50703 0.21717 0.51935 0.25134 0.50843 0.22320 0.52036 0.23666 0.51935 0.22905 0.51575 0.22741 0.51578 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97504 1.00960 1.09282 0.93224 1.78416 1.80344 1.79951 0.22858 0.22689 0.22780 0.68848 0.93561 0.87904 0.59730 0.95080 0.91310 0.74384 1.22401 0.97489 1.00973 1.09099 0.92931 1.78975 1.80212 1.79543 0.22809 0.22769 0.22783 0.75994 0.91148 0.83069 0.70618 0.96612 0.81463 1.13251 0.85919 0.97109 0.86114 1.23343 1.10435 1.04238 0.44141 0.40775 0.22686 1.13252 0.85918 0.97295 0.85596 1.23442 1.10649 1.03738 0.41608 0.28263 0.36760 1.15918 0.83111 0.82533 0.71293 1.01947 1.11058 0.97666 0.18920 0.38478 0.15755 1.15920 0.83110 0.82681 0.71140 0.96790 0.98499 1.14903 0.11786 0.17983 0.44623 1.17432 0.81405 0.72030 0.61962 0.86763 0.90008 0.85621 0.07785 0.12355 0.02905 1.17431 0.81404 0.72165 0.61506 0.88154 0.86399 0.88215 0.10193 0.03485 0.07936 1.17430 0.81419 0.71965 0.65820 0.90174 0.87841 0.87419 0.18167 0.10719 0.14910 1.17429 0.81421 0.72159 0.65126 0.84882 0.88054 0.92956 0.08627 0.13876 0.19055 1.17427 0.81419 0.71947 0.65218 0.85831 0.88342 0.92299 0.09575 0.11520 0.20521 1.17429 0.81418 0.72161 0.64635 0.92022 0.87433 0.86434 0.20561 0.11903 0.11070 1.17458 0.81404 0.78921 0.27980 0.82832 0.76375 0.87491 0.08167 0.12993 0.04759 1.17457 0.81393 0.79012 0.26601 0.84309 0.89136 0.73505 0.04185 0.05989 0.14785 1.17425 0.81420 0.72665 0.69469 0.88487 0.87187 0.90261 0.15923 0.10110 0.14971 1.17425 0.81421 0.72608 0.69738 0.86525 0.84157 0.95361 0.06865 0.10618 0.23823 1.17438 0.81395 0.75326 0.37707 0.89675 0.89231 0.79998 -0.20809 -0.22392 0.17103 1.17439 0.81395 0.75446 0.37451 0.91239 0.79566 0.87896 -0.11590 0.14390 -0.29634 1.17450 0.81379 0.74234 0.74819 0.76437 0.94971 0.81773 0.02299 0.08750 0.21961 1.17450 0.81380 0.74266 0.74694 0.82082 0.84323 0.86618 0.04623 0.23243 0.04353 1.17441 0.81405 0.75433 0.54762 0.89598 0.93101 0.77997 0.10818 0.17351 0.22423 1.17441 0.81405 0.75442 0.54701 0.90992 0.78401 0.91314 0.03283 0.24730 0.22377 1.17439 0.81407 0.75531 0.51347 0.90992 0.91816 0.78634 0.06171 0.09161 0.19119 1.17439 0.81408 0.75517 0.51326 0.89441 0.79109 0.92939 -0.04485 0.21833 0.17474 1.17440 0.81417 0.75480 0.51862 0.92024 0.90359 0.78440 0.15636 -0.02044 0.22681 1.17441 0.81416 0.75505 0.51936 0.92866 0.77858 0.90063 0.10510 0.20505 0.05048 1.17442 0.81416 0.75659 0.53390 0.89053 0.93229 0.77864 0.01722 0.11138 0.21905 1.17442 0.81417 0.75664 0.53376 0.92858 0.77779 0.89521 0.11566 0.21434 0.01775 0.51198 0.25657 0.51601 0.30100 0.51780 0.30320 0.51312 0.28076 0.51468 0.29727 0.50918 0.24262 0.51466 0.28552 0.50832 0.23501 0.51000 0.23409 0.51449 0.27814 0.49529 0.19758 0.49594 0.20548 0.51409 0.26114 0.50076 0.22309 0.51429 0.26015 0.50031 0.22516 0.51517 0.24692 0.51501 0.24638 0.51102 0.22894 0.51124 0.23096 0.51525 0.25215 0.51510 0.25115 0.51477 0.24915 0.51463 0.24825 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.012248 -0.032720 -0.280133 -0.265205 -0.366796 -0.374350 -0.182664 -0.168874 -0.458639 -0.435849 -0.440982 -0.450654 0.216202 0.236279 -0.479189 -0.485414 0.553276 0.564031 -0.340716 -0.330328 -0.403284 -0.400871 -0.216177 -0.220001 -0.232951 -0.231466 -0.228197 -0.228319 0.231450 0.182982 0.179009 0.206116 0.188056 0.248206 0.199818 0.256668 0.255914 0.207375 0.307127 0.298576 0.224766 0.276146 0.225567 0.274531 0.237911 0.238617 0.260037 0.257807 0.232607 0.233752 0.236078 0.237123 0.00000 -5.35473282e-01 -3.47356304e-01 2.27229989e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3610 -0.8829 5.7756 5.9991 -119.9510 -177.5224 -179.6174 6.6543 4.6558 -5.1499 39.0793 -18.4921 -20.5872 6.6543 4.6558 -5.1499 -55.9884 26.2734 53.1399 39.9163 26.1991 74.2589 -44.5685 5.8594 49.2437 -24.2102 -16110.5765 -2963.0390 -1512.9068 222.2435 197.3517 289.8192 -17.4672 -46.6722 8.7784 -3724.8314 -3455.8975 -810.1661 209.0662 43.7136 26.3653 0 -2031.2194594 3.877E-9 1.581E-5 29.0545004,-13.7484339,-15.3060665,4.9473067,3.4614737,-3.8288294 C01 [X(C22H24Cl2N2O2)] -0.5354733 -0.3473563 2.2722999 @ 0.000005759 -0.000009594 0.000013001 0.000000344 0.000012241 0.000002362 -0.000017624 0.000006451 -0.000052380 0.000001280 0.000029737 0.000000230 -0.000016295 0.000037563 -0.000021503 -0.000046176 0.000024723 -0.000023491 -0.000019792 0.000014840 0.000039237 0.000006240 -0.000049279 -0.000013429 -0.000014140 -0.000003487 0.000000128 -0.000014423 -0.000029521 -0.000011413 0.000020602 -0.000004885 -0.000000395 -0.000019266 0.000023091 0.000006011 0.000064202 -0.000004963 0.000024503 0.000000111 -0.000009543 0.000001882 0.000023422 -0.000042306 -0.000035247 0.000039158 -0.000014310 0.000027312 0.000003584 -0.000004101 0.000007858 0.000011695 0.000006011 -0.000006844 -0.000011784 0.000029005 -0.000012822 0.000007187 -0.000007718 -0.000009121 0.000007283 0.000010858 0.000021546 -0.000027086 -0.000001228 -0.000010339 0.000020952 0.000000161 0.000020767 -0.000025304 0.000009268 0.000010471 0.000010036 -0.000005729 0.000007932 0.000002886 0.000008492 0.000011265 -0.000008606 -0.000010989 0.000008678 0.000006461 0.000003030 -0.000007951 -0.000002157 -0.000012498 -0.000019021 -0.000005313 0.000003179 0.000002944 -0.000003041 -0.000009416 0.000013938 -0.000000362 -0.000004443 -0.000013917 0.000004725 0.000006770 -0.000008808 0.000001584 0.000010850 -0.000014729 -0.000006262 -0.000005970 -0.000000843 -0.000002832 -0.000005125 0.000001765 0.000005365 -0.000001725 -0.000006838 0.000004420 0.000004044 -0.000003201 -0.000011812 -0.000024668 -0.000004591 0.000016839 -0.000005510 0.000008306 -0.000005345 0.000017869 0.000010386 -0.000007898 0.000007247 0.000007570 -0.000013649 -0.000008497 0.000002821 0.000000377 0.000007092 0.000005397 0.000000479 -0.000009170 -0.000005588 0.000008205 0.000000599 0.000006262 -0.000003032 -0.000002847 0.000010051 0.000008996 0.000011995 -0.000006615 -0.000001627 -0.000006526 0.000009191 0.000002748 0.000000959 0.000000934 -0.000002911 0.000000683 0.000013414 0.000001797 0.000007290 -0.000007076 395.1535999999997 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,9,10,11,12,15,16,7,8,17,18,19,20,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:52ClClO1O1NNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s3s5s7;s4s6s8;s5;s6;s15;s16;s1s17;s2s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000081709 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H24Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.1535999999997 0 1 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,9,10,11,12,15,16,7,8,17,18,19,20,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:52ClClO1O1NNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s3s5s7;s4s6s8;s5;s6;s15;s16;s1s17;s2s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17216.inp" -scrdir="/scratch/" chk=000081709-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081709 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000037 0.074817 0.023970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.248848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2819.1372759476 344 792 344 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C22H24Cl2N2O2 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 0 395.1535999999997 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,9,10,11,12,15,16,7,8,17,18,19,20,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:52ClClO1O1NNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s3s5s7;s4s6s8;s5;s6;s15;s16;s1s17;s2s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3122738 0.0633767 0.0591007 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= 25200 NPrTT= 125908 LenC2= 19394 LenP2D= 57278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 8.13D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 315 316 316 316 316 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2030.66020445247 -2029.76857437847 0.891630073998 -2030.80223990324 -1.033665524774 -2031.10658647790 -0.304346574660 -2031.14588095908 -0.039294481177 -2031.21138703517 -0.065506076084 -2031.21749678523 -0.006109750060 -2031.21829506464 -0.000798279417 -2031.21849381410 -0.000198749453 -2031.21850452496 -0.000010710860 -2031.21943554796 -0.000931023004 -2031.21944670345 -0.000011155493 -2031.21944172452 0.000004978935 -2031.21944806866 -0.000006344147 -2031.21944834417 -0.000000275502 -2031.21944835448 -0.000000010309 -2031.21944835693 -0.000000002459 -2031.21944835704 -0.000000000101 -2031.21944835702 0.000000000018 -2031.21944836 19 2.022958892132e+03 -1.041248044888e+04 3.539164832441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 402653184 MDV= 402410147 LenX= 402410147 LenY= 402291370 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652316 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= 640000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 5.83D+02 8.41D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 1.56D+02 2.22D+00. 156 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 6.80D-01 6.52D-02. 156 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 3.84D-04 1.00D-03. 109 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 6.06D-08 2.06D-05. 8 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 6.05D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 2.34D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 744 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.148 -17.041 230.838 -10.443 25.032 210.021 609.827 -43.615 409.781 -24.835 60.736 418.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11152.200S 2017-06-13T08:10:33.000+02:00 -100.70379 -100.69709 -18.72148 -18.72045 -14.02260 -14.02069 -9.98851 -9.98775 -9.97268 -9.96705 -9.94088 -9.93774 -9.93748 -9.93303 -9.92642 -9.92519 -9.92489 -9.92219 -9.92114 -9.92075 -9.92071 -9.91787 -9.90987 -9.90691 -9.90240 -9.88819 -9.88515 -9.88417 -9.18271 -9.17593 -7.00843 -7.00170 -6.99494 -6.99425 -6.98814 -6.98745 -0.93497 -0.93467 -0.84160 -0.83939 -0.81192 -0.80740 -0.76409 -0.75894 -0.75720 -0.71626 -0.70980 -0.68877 -0.67571 -0.67099 -0.66660 -0.63811 -0.62751 -0.57587 -0.56267 -0.55813 -0.54868 -0.54423 -0.53942 -0.53451 -0.52144 -0.50055 -0.47522 -0.46802 -0.45396 -0.44375 -0.43729 -0.43046 -0.42494 -0.42042 -0.41490 -0.41099 -0.40545 -0.39214 -0.38971 -0.38525 -0.38404 -0.38248 -0.37324 -0.37290 -0.35740 -0.35302 -0.35095 -0.34535 -0.34150 -0.33762 -0.33021 -0.32660 -0.32258 -0.32090 -0.31866 -0.31214 -0.30856 -0.30338 -0.29583 -0.29352 -0.28666 -0.27506 -0.26829 -0.26742 -0.25952 -0.25614 -0.24463 -0.24023 -0.22702 -0.22114 -0.21083 -0.20954 -0.19066 -0.18975 -0.05754 -0.05464 -0.05333 -0.04995 -0.01819 -0.01388 -0.01020 -0.00719 0.05250 0.06003 0.07675 0.08003 0.09780 0.10186 0.10563 0.10848 0.11036 0.11409 0.11910 0.12050 0.12290 0.12628 0.12717 0.12845 0.13194 0.13816 0.14197 0.14750 0.14872 0.15161 0.15846 0.16035 0.16576 0.16895 0.17413 0.17861 0.18051 0.18544 0.19085 0.19610 0.20313 0.20777 0.21129 0.21617 0.21937 0.22653 0.23020 0.23392 0.23864 0.24113 0.24858 0.25285 0.26010 0.26215 0.26757 0.26962 0.27264 0.27862 0.28799 0.29231 0.29650 0.30732 0.31052 0.32128 0.32318 0.32615 0.32852 0.33275 0.33734 0.33899 0.34239 0.34272 0.34560 0.34742 0.35277 0.35489 0.35867 0.36072 0.36593 0.37223 0.37666 0.38074 0.38931 0.39080 0.39375 0.39510 0.39911 0.40122 0.40973 0.41157 0.42130 0.42235 0.42673 0.42902 0.43620 0.44392 0.44934 0.45243 0.45871 0.47095 0.47401 0.47561 0.48813 0.48880 0.49823 0.50096 0.50496 0.51400 0.52276 0.53189 0.53814 0.54102 0.55107 0.55879 0.57288 0.59277 0.59506 0.59833 0.59897 0.60650 0.60832 0.61479 0.62333 0.64515 0.65391 0.67375 0.67891 0.68662 0.68921 0.71433 0.72637 0.73689 0.74764 0.75390 0.75608 0.77060 0.77381 0.78884 0.79010 0.80266 0.80740 0.82562 0.83681 0.85497 0.85903 0.86950 0.88210 0.89323 0.89817 0.90304 0.90840 0.91663 0.91904 0.92137 0.93234 0.95361 0.96174 0.97440 0.99616 1.00282 1.01452 1.02310 1.03138 1.03838 1.04670 1.05338 1.05976 1.08026 1.11083 1.11374 1.11927 1.13209 1.14433 1.15001 1.15302 1.15891 1.16950 1.17087 1.19299 1.19613 1.19790 1.22354 1.23849 1.25644 1.26700 1.27010 1.29180 1.30804 1.33119 1.41443 1.43685 1.44461 1.45712 1.47520 1.51848 1.56237 1.74615 1.76482 5.89347 5.91044 5.91820 5.93389 5.96525 5.97535 8.85559 8.86120 22.28618 22.29382 22.42417 22.48142 22.51188 22.51700 22.55521 22.55980 22.58158 22.61121 22.61649 22.62095 22.64662 22.65277 22.65641 22.66049 22.66273 22.68386 22.69285 22.70096 22.76320 22.76858 31.50282 31.51066 41.58638 41.58958 217.76219 217.76786 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.012234 -0.032703 -0.280117 -0.265212 -0.366800 -0.374332 -0.182761 -0.168898 -0.458615 -0.435701 -0.440913 -0.450780 0.216221 0.236306 -0.479191 -0.485418 0.553313 0.564107 -0.340737 -0.330398 -0.403309 -0.400917 -0.216192 -0.219987 -0.232930 -0.231458 -0.228215 -0.228330 0.231456 0.182985 0.178992 0.206110 0.188022 0.248193 0.199807 0.256647 0.255921 0.207396 0.307130 0.298569 0.224767 0.276150 0.225571 0.274528 0.237912 0.238628 0.260049 0.257805 0.232597 0.233752 0.236090 0.237129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C -0.012234 -0.032703 -0.280117 -0.265212 -0.059670 -0.075763 0.048694 0.014087 -0.073514 0.000513 0.015541 0.012537 0.216221 0.236306 0.021726 0.014681 0.553313 0.564107 -0.340737 -0.330398 -0.165397 -0.162290 0.043857 0.037818 -0.000333 0.002294 0.007874 0.008800 0.00000 -5.16653858e-01 4.11896171e-01 -2.26580183e+00 3.75147680e+02 -1.70414938e+01 2.30838277e+02 -1.04430566e+01 2.50321486e+01 2.10021427e+02 0.0015 0.0019 0.0024 2.4507 7.6821 9.3382 12.8066 18.9693 22.5239 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9216 15.1795 21.6328 30.9001 34.0267 42.2692 44.9205 54.0537 63.2365 110.1377 129.3190 134.8655 150.3627 169.5875 182.7990 192.0931 214.3009 228.7808 238.2546 248.0756 254.5869 265.5719 292.5932 336.5827 349.3688 358.1923 370.7004 378.5293 409.5672 424.2692 426.6732 448.9934 452.5611 486.2665 490.5181 528.5652 537.4702 542.4486 550.7438 555.8340 576.5420 589.8400 594.6765 661.4432 663.1180 696.9630 718.8389 728.9935 730.0134 752.8601 760.9160 761.5080 790.9001 800.1451 822.3653 831.2174 858.5892 871.6990 873.4362 906.4995 914.5216 920.0285 938.4975 946.9064 948.4390 972.9616 982.3200 987.2225 987.6586 1015.2587 1024.3980 1026.6934 1037.2161 1038.0870 1049.1617 1051.6186 1063.8573 1068.3465 1098.5460 1107.6983 1128.0980 1128.2841 1152.0139 1172.4126 1172.6670 1175.4486 1183.3204 1209.9146 1211.5666 1213.1942 1217.6954 1219.1164 1231.9103 1267.9822 1274.1487 1274.8596 1282.9236 1290.4133 1300.3379 1316.2910 1331.6260 1339.8196 1345.7214 1350.3710 1356.4318 1367.1541 1378.0743 1378.1377 1427.0911 1427.2373 1452.2298 1461.6225 1462.2354 1464.0043 1464.5153 1468.1018 1477.2458 1485.2694 1486.5036 1496.3093 1576.9069 1577.3858 1593.4026 1604.1651 1604.6215 1613.6559 2937.8476 2952.4920 2966.3263 2977.8655 2979.6779 2982.5688 2992.0591 2994.4445 3005.9818 3045.3454 3046.3627 3053.4642 3059.5233 3069.7483 3124.2196 3124.7164 3141.8653 3142.1751 3159.7585 3159.8231 3174.8303 3175.0384 3549.4833 3561.5078 6.6914 7.5956 8.1729 8.4540 6.3290 8.6340 6.9729 7.2212 5.2956 4.8273 4.2546 4.1142 3.8871 4.7009 5.9826 6.5748 4.4649 4.9551 3.3256 4.2216 4.6739 3.2785 5.2740 3.3048 3.9692 3.2866 4.2284 2.6901 2.9449 3.9925 3.6881 3.1498 3.4353 3.2511 3.3401 2.8479 3.4757 2.5708 3.2633 1.1985 1.8332 3.8573 4.2362 6.4202 6.3222 5.4289 5.2048 4.1886 4.4619 3.9846 1.2384 1.2507 1.4996 3.5716 3.0766 3.6615 2.3571 1.4421 1.5983 2.5288 2.3554 2.3396 1.4637 1.4042 1.3950 2.1668 2.0229 1.3405 1.3969 3.6999 6.8939 4.5446 2.4603 2.2614 2.0679 2.6518 2.8069 1.9568 1.1976 2.0245 1.5969 1.5980 2.2828 1.0666 1.0715 1.5309 1.5312 1.4942 1.4952 1.7695 1.7257 1.6199 1.4278 1.3290 1.3516 1.3381 1.3887 1.5481 1.4463 1.4645 1.3933 1.3931 1.5084 1.5201 1.4428 1.6598 5.6571 5.9114 2.1624 2.1597 1.0988 2.0102 2.1053 1.7790 2.0192 1.2076 1.0895 1.1358 1.1377 1.1579 6.1050 6.1576 7.3513 7.1906 7.0764 6.4575 1.0826 1.0719 1.0678 1.0647 1.0635 1.0700 1.0645 1.0634 1.0944 1.0976 1.0964 1.1017 1.1010 1.0971 1.0880 1.0880 1.0890 1.0890 1.0946 1.0948 1.0997 1.0996 1.0778 1.0775 0.0005 0.0010 0.0023 0.0048 0.0043 0.0091 0.0083 0.0124 0.0125 0.0345 0.0419 0.0441 0.0518 0.0797 0.1178 0.1429 0.1208 0.1528 0.1112 0.1531 0.1785 0.1362 0.2660 0.2206 0.2854 0.2484 0.3424 0.2271 0.2911 0.4234 0.3956 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