Gaussian 09 GINC-KIMIK2101 CBGUSER 000005516 EM64L-G09RevD.01 14-Apr-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 377.7372999999997 0 1 AuxInfo=1/0/N:28,29,27,26,24,25,22,23,18,19,16,17,10,11,14,15,7,12,20,21,9,8,6,13,5,4,1,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ClONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s1s7;s2;s10s13;s11s13;s8;s8;s9;s9;s3;s2s20;s16;s17;s18;s19;s22s23;s24s25;s3;s3;s7;s7;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9308.inp" -scrdir="/scratch/" chk=000005516.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005516 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 12 13 21 20 28 29 5 6 8 7 9 10 11 12 30 31 16 17 18 19 14 32 15 33 34 35 14 15 36 37 22 38 23 39 24 40 25 41 21 42 43 44 45 26 46 26 47 27 48 27 49 50 51 52 53 54 55 56 57 1.7803 1.3705 1.4216 1.4625 1.4623 1.4625 1.3774 1.4545 1.4987 1.5228 1.4844 1.395 1.3947 1.5266 1.097 1.0983 1.3733 1.3733 1.3803 1.3802 1.3949 1.0874 1.3948 1.0874 1.0938 1.093 1.3901 1.3901 1.0857 1.0863 1.3949 1.086 1.3949 1.086 1.3949 1.0865 1.3949 1.0865 1.5204 1.0977 1.0986 1.0966 1.0945 1.3947 1.086 1.395 1.0861 1.3947 1.0861 1.395 1.0861 1.086 1.086 1.0958 1.0961 1.0958 1.0945 1.0962 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 13 20 20 28 5 5 6 4 4 7 4 4 10 5 5 5 12 12 30 4 4 16 5 5 18 6 6 14 6 6 15 1 1 1 7 7 34 2 2 14 10 10 13 11 11 13 8 8 22 8 8 23 9 9 24 9 9 25 3 3 3 21 21 42 2 2 2 20 20 44 16 16 26 17 17 26 18 18 27 19 19 27 22 22 23 24 24 25 3 3 3 52 52 53 3 3 3 55 55 56 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 21 28 29 29 6 8 8 7 9 9 10 11 11 12 30 31 30 31 31 16 17 17 18 19 19 14 32 32 15 33 33 7 34 35 34 35 35 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110.5855 108.3636 106.5053 108.3523 111.9533 112.6575 110.2997 109.5742 104.5513 107.3993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 13 13 13 28 28 28 29 29 29 20 20 20 29 29 29 20 20 20 28 28 28 6 6 8 8 5 5 8 8 5 5 6 6 4 4 4 9 9 9 4 4 7 7 4 4 11 11 4 4 10 10 5 5 5 30 30 30 31 31 31 4 4 17 17 4 4 16 16 5 5 19 19 5 5 18 18 6 6 32 32 6 6 33 33 2 2 15 15 2 2 14 14 8 8 38 38 8 8 39 39 9 9 40 40 9 9 41 41 3 3 3 42 42 42 43 43 43 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 13 13 21 21 21 20 20 20 20 20 20 28 28 28 28 28 28 29 29 29 29 29 29 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 14 15 20 44 45 21 42 43 21 42 43 52 53 54 52 53 54 55 56 57 55 56 57 7 9 7 9 10 11 10 11 16 17 16 17 12 30 31 12 30 31 18 19 18 19 14 32 14 32 15 33 15 33 1 34 35 1 34 35 1 34 35 22 38 22 38 23 39 23 39 24 40 24 40 25 41 25 41 13 36 13 36 13 37 13 37 10 36 10 36 11 37 11 37 26 46 26 46 26 47 26 47 27 48 27 48 27 49 27 49 2 44 45 2 44 45 2 44 45 23 50 23 50 22 50 22 50 25 51 25 51 24 51 24 51 -29.9974 150.0004 -150.916 88.4367 -31.4768 179.2715 59.3349 -58.2342 -58.2286 -178.1651 64.2657 -176.5964 62.2575 -58.8398 60.9085 -60.2376 178.665 74.4555 -49.5788 -169.5727 -163.0434 72.9223 -47.0717 2.6806 -179.8771 -177.4373 0.005 89.854 -90.124 -90.0245 89.9975 -89.8755 90.1255 90.0081 -89.9908 -90.2597 31.741 146.897 92.1419 -145.8574 -30.7014 89.9907 -89.9924 -92.2494 87.7675 -179.9837 0.4249 -0.0057 -179.5971 179.99 0.0911 0.012 -179.8869 179.3908 -61.7001 59.8972 57.2847 176.1937 -62.209 -57.6923 61.2168 -177.1859 -179.9869 -0.0775 0.012 179.9214 179.9935 0.0714 -0.0054 -179.9274 -179.9771 -0.0591 0.0054 179.9235 179.9854 -0.1846 0.0028 179.8328 0.003 -178.1989 179.602 1.4001 -0.0156 -179.9599 179.8852 -0.0591 179.9911 -1.9024 -0.0067 178.0998 -179.9848 -0.0409 0.013 179.9569 -0.0118 179.9971 -179.9237 0.0852 -0.0014 179.9984 179.9228 -0.0774 -0.0108 179.9568 -179.9309 0.0367 -0.0057 179.9887 -179.8398 0.1547 179.262 -60.8789 60.2546 -59.7851 60.074 -178.7925 55.5595 175.4186 -63.448 0.0054 -179.9901 179.9965 0.001 0.0013 179.9968 -179.9985 -0.003 0.008 179.9941 -179.9596 0.0265 0.0004 -179.9858 -179.9941 0.0197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 138242 LenC2= 21571 LenP2D= 64790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.32D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00362 0.00412 0.00504 0.00665 0.00859 0.00871 0.00940 0.01152 0.01261 0.01636 0.01894 0.02001 0.02032 0.02103 0.02128 0.02150 0.02156 0.02157 0.02157 0.02158 0.02159 0.02163 0.02165 0.02176 0.02177 0.02186 0.02195 0.02203 0.02206 0.02219 0.02224 0.02250 0.02269 0.02287 0.02295 0.02337 0.02345 0.02385 0.02425 0.02907 0.04405 0.04479 0.04718 0.05115 0.05498 0.05637 0.05692 0.05705 0.05828 0.07064 0.07088 0.07457 0.07541 0.09156 0.09241 0.11022 0.12528 0.12990 0.13339 0.15228 0.15585 0.15800 0.15985 0.15995 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16009 0.16015 0.16022 0.16028 0.16036 0.16068 0.16081 0.16105 0.16295 0.17606 0.18385 0.19966 0.21355 0.21778 0.21946 0.22000 0.22011 0.22027 0.22212 0.22232 0.22351 0.22986 0.23244 0.23590 0.23985 0.24309 0.24947 0.25106 0.25186 0.25968 0.26324 0.29801 0.30075 0.30270 0.31377 0.31977 0.33561 0.33821 0.33931 0.33952 0.34027 0.34059 0.34103 0.34132 0.34154 0.34200 0.34298 0.34320 0.34419 0.34478 0.34804 0.35103 0.35120 0.35188 0.35242 0.35248 0.35267 0.35269 0.35271 0.35273 0.35275 0.35279 0.35358 0.35405 0.35606 0.36615 0.36679 0.36942 0.37556 0.38651 0.41818 0.42403 0.42435 0.42488 0.43223 0.43512 0.43784 0.46085 0.46277 0.46428 0.46466 0.46507 0.46684 0.47299 0.47829 0.48345 0.48704 0.49403 0.50725 0.52234 0.54126 0.55834 RFO step: Lambda=-1.00099522D-07. 1 2 3 0.00145531 0.00000118 0.00000000 0.00000049 0.00000005 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 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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0.00009 0.00006 -0.00050 -0.00073 -0.00034 -0.00049 -0.00072 -0.00033 -0.00056 -0.00079 -0.00040 -0.00007 -0.00011 -0.00008 -0.00013 0.00002 0.00007 0.00000 0.00005 -0.00004 0.00000 -0.00005 -0.00001 0.00008 0.00004 0.00011 0.00007 3.58760 2.64631 2.78707 2.79894 2.79154 2.79362 2.62058 2.83197 2.84025 2.89378 2.83460 2.68199 2.69524 2.90137 2.08056 2.09313 2.68848 2.68773 2.69170 2.69001 2.66802 2.07055 2.65284 2.06988 2.07769 2.07912 2.67809 2.68118 2.06679 2.06790 2.66733 2.07108 2.66571 2.06918 2.66448 2.06935 2.66846 2.07164 2.90045 2.08756 2.11177 2.09235 2.09479 2.67305 2.07110 2.67397 2.07094 2.67404 2.07092 2.67203 2.07107 2.07090 2.07055 2.08807 2.11552 2.08660 2.08548 2.11622 2.08722 2.05806 1.97076 1.97533 1.94992 2.13980 2.13798 2.00450 2.13094 2.14601 2.00623 2.13139 2.10127 2.04994 1.95753 1.93570 1.90636 1.91555 1.87944 1.86609 2.09822 2.12077 2.06312 2.10553 2.11956 2.05674 2.12796 2.08082 2.07403 2.11981 2.07958 2.08375 1.92108 1.83455 1.83284 1.96719 1.97041 1.92799 2.17574 2.01723 2.09018 2.08355 2.08443 2.11516 2.09448 2.11829 2.07041 2.11128 2.08009 2.09181 2.10986 2.08026 2.09303 2.11388 2.07771 2.09160 2.11380 2.09181 2.07737 1.93332 1.89940 1.96915 1.88631 1.90463 1.86818 1.85281 1.92871 1.91130 1.91959 1.94967 1.90163 2.09774 2.09009 2.09533 2.09990 2.08871 2.09457 2.10040 2.08797 2.09481 2.09953 2.08836 2.09530 2.08415 2.09964 2.09935 2.08183 2.10100 2.10033 1.91068 1.98102 1.91689 1.88133 1.88364 1.88757 1.93048 1.97160 1.91177 1.88262 1.87784 1.88664 -0.02095 3.12976 -3.12599 1.07630 -1.01861 2.66501 0.59361 -1.47714 -1.38105 2.83074 0.75999 -3.04471 1.13574 -0.97948 0.98818 -1.11456 3.05341 0.96935 -1.14283 3.03632 -3.06594 1.10506 -0.99898 0.19224 -2.95351 -2.90140 0.23604 0.89540 -2.28375 -2.29076 0.81328 -2.40354 0.78873 0.78256 -2.30835 -2.03843 0.11020 2.16256 1.10701 -3.02755 -0.97518 0.82592 -2.37260 -2.31955 0.76511 3.12794 0.01618 0.02285 -3.08891 -3.13776 0.01435 -0.03200 3.12010 -3.08108 -1.03925 1.16041 1.04217 3.08400 -0.99953 -0.98317 1.05866 -3.02487 -3.12057 0.02454 -0.02800 3.11710 3.11049 -0.02286 0.01859 -3.11476 3.10122 -0.03720 0.01455 -3.12387 -3.10752 0.05627 -0.02132 -3.14071 0.00113 -3.12999 3.11300 -0.01812 0.01711 -3.12466 -3.13502 0.00640 3.13414 -0.01812 -0.01693 3.11400 3.14094 -0.00047 0.00799 -3.13343 0.01795 -3.12917 -3.12718 0.00889 0.00090 -3.13659 3.13419 -0.00330 -0.00088 -3.13877 3.13751 -0.00038 0.01446 -3.12784 3.13404 -0.00826 3.12067 -1.07565 1.03826 -1.08320 1.00366 3.11757 0.94258 3.02944 -1.13983 0.00214 3.13445 -3.13391 -0.00159 -0.01147 3.13940 3.12601 -0.00631 -0.00649 3.14100 3.13139 -0.00431 -0.00022 3.13548 -3.14110 -0.00540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000013 0.006012 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165620e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 12 13 21 20 28 29 5 6 8 7 9 10 11 12 30 31 16 17 18 19 14 32 15 33 34 35 14 15 36 37 22 38 23 39 24 40 25 41 21 42 43 44 45 26 46 26 47 27 48 27 49 50 51 52 53 54 55 56 57 1.8981 1.4003 1.4747 1.4811 1.4771 1.4783 1.3867 1.4986 1.503 1.5314 1.5 1.4193 1.4262 1.5354 1.101 1.1076 1.4227 1.4223 1.4244 1.4235 1.4118 1.0957 1.4038 1.0953 1.0995 1.1002 1.4172 1.4188 1.0937 1.0943 1.4115 1.096 1.4106 1.095 1.41 1.0951 1.4121 1.0963 1.5349 1.1047 1.1175 1.1073 1.1085 1.4145 1.096 1.415 1.0959 1.415 1.0959 1.414 1.096 1.0959 1.0957 1.105 1.1195 1.1042 1.1036 1.1199 1.1045 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 13 20 20 28 5 5 6 4 4 7 4 4 10 5 5 5 12 12 30 4 4 16 5 5 18 6 6 14 6 6 15 1 1 1 7 7 34 2 2 14 10 10 13 11 11 13 8 8 22 8 8 23 9 9 24 9 9 25 3 3 3 21 21 42 2 2 2 20 20 44 16 16 26 17 17 26 18 18 27 19 19 27 22 22 23 24 24 25 3 3 3 52 52 53 3 3 3 55 55 56 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 21 28 29 29 6 8 8 7 9 9 10 11 11 12 30 31 30 31 31 16 17 17 18 19 19 14 32 32 15 33 33 7 34 35 34 35 35 14 15 15 13 36 36 13 37 37 22 38 38 23 39 39 24 40 40 25 41 41 21 42 43 42 43 43 20 44 45 44 45 45 26 46 46 26 47 47 27 48 48 27 49 49 23 50 50 25 51 51 52 53 54 53 54 54 55 56 57 56 57 57 117.9277 112.935 113.1793 111.736 122.611 122.4827 114.8546 122.1044 122.9536 114.9416 122.1284 120.3932 117.4454 112.1522 110.9104 109.2236 109.7559 107.6797 106.9273 120.2184 121.5159 118.2049 120.6345 121.4469 117.8418 121.9255 119.2225 118.8301 121.4623 119.1519 119.383 110.0794 105.1262 105.0243 112.6972 112.8897 110.4559 124.6587 115.5868 119.7524 119.3827 119.4321 121.1824 120.0055 121.3603 118.6343 120.9695 119.1766 119.8536 120.8869 119.1875 119.9239 121.1177 119.0385 119.8436 121.1115 119.8477 119.0287 110.7615 108.8314 112.8217 108.0774 109.1358 107.0387 106.1685 110.5169 109.514 109.9754 111.7032 108.9451 120.1913 119.7538 120.0541 120.3163 119.6758 120.0075 120.3425 119.6307 120.0264 120.2952 119.6525 120.0522 119.413 120.3017 120.2832 119.2813 120.3793 120.3386 109.4707 113.508 109.8316 107.7903 107.9254 108.1481 110.6068 112.9719 109.5385 107.8596 107.5931 108.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 13 13 13 28 28 28 29 29 29 20 20 20 29 29 29 20 20 20 28 28 28 6 6 8 8 5 5 8 8 5 5 6 6 4 4 4 9 9 9 4 4 7 7 4 4 11 11 4 4 10 10 5 5 5 30 30 30 31 31 31 4 4 17 17 4 4 16 16 5 5 19 19 5 5 18 18 6 6 32 32 6 6 33 33 2 2 15 15 2 2 14 14 8 8 38 38 8 8 39 39 9 9 40 40 9 9 41 41 3 3 3 42 42 42 43 43 43 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 13 13 21 21 21 20 20 20 20 20 20 28 28 28 28 28 28 29 29 29 29 29 29 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 14 15 20 44 45 21 42 43 21 42 43 52 53 54 52 53 54 55 56 57 55 56 57 7 9 7 9 10 11 10 11 16 17 16 17 12 30 31 12 30 31 18 19 18 19 14 32 14 32 15 33 15 33 1 34 35 1 34 35 1 34 35 22 38 22 38 23 39 23 39 24 40 24 40 25 41 25 41 13 36 13 36 13 37 13 37 10 36 10 36 11 37 11 37 26 46 26 46 26 47 26 47 27 48 27 48 27 49 27 49 2 44 45 2 44 45 2 44 45 23 50 23 50 22 50 22 50 25 51 25 51 24 51 24 -1.1372 179.3857 -179.1291 61.6437 -58.3826 152.5982 33.919 -84.7268 -79.1875 162.1334 43.4875 -174.4252 65.0986 -56.0963 56.6129 -63.8633 174.9417 55.5002 -65.5147 173.9301 -175.6667 63.3183 -57.2368 10.9849 -169.2578 -166.2662 13.4911 51.299 -130.8445 -131.2565 46.6 -137.6553 45.2325 44.8965 -132.2157 -116.7787 6.3302 123.9316 63.4459 -173.4452 -55.8438 47.3746 -135.8818 -132.8521 43.8915 179.227 0.9496 1.3104 -176.967 -179.7924 0.8121 -1.8378 178.7667 -176.5355 -59.5321 66.4684 59.7075 176.711 -57.2885 -56.3442 60.6593 -173.3403 -178.8113 1.3877 -1.6047 178.5943 178.2362 -1.2897 1.0677 -178.4582 177.6813 -2.1435 0.823 -179.0018 -178.0441 3.2316 -1.2128 -179.9371 0.0705 -179.3326 178.3544 -1.0487 0.9809 -179.032 -179.625 0.3621 179.5638 -1.0438 -0.9794 178.4129 179.9688 -0.0186 0.4642 -179.5232 1.0255 -179.292 -179.1748 0.5077 0.0492 -179.7169 179.5717 -0.1944 -0.045 -179.8333 179.7784 -0.0099 0.8275 -179.2112 179.5621 -0.4766 178.8302 -61.5883 59.5077 -62.035 57.5466 178.6425 54.0382 173.6198 -65.2843 0.1262 179.5975 -179.5553 -0.084 -0.6584 179.8702 179.1069 -0.3645 -0.3695 179.9662 179.418 -0.2463 -0.0169 179.6476 -179.978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.7372999999997 AuxInfo=1/0/N:28,29,27,26,24,25,22,23,18,19,16,17,10,11,14,15,7,12,20,21,9,8,6,13,5,4,1,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ClONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s1s7;s2;s10s13;s11s13;s8;s8;s9;s9;s3;s2s20;s16;s17;s18;s19;s22s23;s24s25;s3;s3;s7;s7;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2520031 0.0722797 0.0606800 -9.94190 -9.91542 -9.90939 -9.90726 -9.90703 -9.90659 -9.90626 -9.90523 -9.90493 -9.90471 -9.90406 -9.90155 -9.90132 -9.90077 -9.89976 -9.89972 -9.89864 -9.89857 -9.89842 -9.89780 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -0.4846 -0.3868 0.4029 0.7395 -158.1193 -193.9129 -164.6601 8.3096 -1.2464 3.3103 14.1114 -21.6821 7.5707 8.3096 -1.2464 3.3103 -26.9837 -185.4519 -9.7995 -52.7664 11.1965 -31.3046 -66.5873 -42.3412 3.3595 0.3867 -16470.1250 -4800.4114 -1048.6160 201.3468 -254.2837 18.3148 -24.6772 -40.5723 -10.5160 -3611.9471 -3147.5231 -892.4737 73.3391 -17.8509 -22.9068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.7372999999997 AuxInfo=1/0/N:28,29,27,26,24,25,22,23,18,19,16,17,10,11,14,15,7,12,20,21,9,8,6,13,5,4,1,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ClONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s1s7;s2;s10s13;s11s13;s8;s8;s9;s9;s3;s2s20;s16;s17;s18;s19;s22s23;s24s25;s3;s3;s7;s7;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2224902 0.0673053 0.0540851 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= 326 326 326 329 329 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 138242 LenC2= 20941 LenP2D= 62580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.89D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 330 330 330 330 330 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1595.43900981983 -1595.60350140930 -0.164491589468 -1595.85996123485 -0.256459825549 -1595.85399828110 0.005962953749 -1595.88284751629 -0.028849235188 -1595.88744975058 -0.004602234287 -1595.88756896306 -0.000119212488 -1595.88761282626 -0.000043863201 -1595.88750512145 0.000107704816 -1595.88750458958 0.000000531865 -1595.88750599765 -0.000001408071 -1595.88750623589 -0.000000238238 -1595.88750631538 -0.000000079488 -1595.88750631802 -0.000000002639 -1595.88750631849 -0.000000000467 -1595.88750631855 -0.000000000062 -1595.88750631852 0.000000000029 -1595.88750632 17 1.590718255849e+03 -9.209615108163e+03 3.285262254666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1996918858. IVT= 399568 IEndB= 399568 NGot= 2818572288 MDV= 844022691 LenX= 844022691 LenY= 843896934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90644703e-01 -1.52198419e-01 1.58528412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022437239 0.035365349 -0.009658090 0.008129452 -0.015599700 -0.033350058 0.002032433 -0.002066900 0.006079437 -0.028324828 0.029917676 -0.001670622 0.006027233 -0.005205024 -0.002868586 -0.005147442 -0.000288870 0.002157438 0.006307105 -0.011394052 -0.004514860 0.039148233 0.035008520 -0.009649712 0.035106063 -0.008810561 -0.000061318 0.005157107 0.000138148 0.006808396 0.005820718 -0.005065022 -0.009302893 -0.017888190 -0.024347203 0.009807176 0.004777813 -0.000635724 0.006869098 -0.009813266 0.004504441 0.019346040 -0.001457909 -0.004946473 -0.017574945 -0.007907550 -0.010769095 0.025511928 -0.012471040 -0.018002313 -0.018314556 -0.011303838 0.007101002 0.018615535 -0.015164191 0.001215063 -0.017660533 -0.000920324 -0.013451276 0.002558501 0.011554275 0.005388763 0.010626028 -0.003193628 -0.003281384 0.013710060 -0.005876625 -0.007616678 -0.010679439 -0.005702840 0.003812297 0.011860232 -0.007364694 -0.000381867 -0.010879838 -0.008658852 -0.010000090 0.002500868 -0.013381334 0.002156365 0.001363623 0.007258163 -0.006063941 0.006057425 0.005600007 0.006597465 0.015238601 0.008113701 -0.001484161 -0.000197443 -0.005010851 0.003429507 0.000729331 -0.004258460 0.000965439 0.003990025 -0.004396491 0.000303736 -0.003155906 -0.005082925 0.001178633 0.002248544 0.003214909 -0.004695012 0.000738673 0.006117985 -0.000357080 0.002418905 0.005290068 -0.001218105 -0.003513991 0.003875540 0.004642425 0.002388069 0.003136693 0.003477334 -0.004566047 0.005549209 -0.001042121 0.003444405 0.004914612 -0.001808384 -0.003966642 0.003759622 -0.004738214 0.000360735 -0.004597402 0.007944876 -0.011494758 0.003757932 -0.000632067 0.008634688 -0.003367524 0.005648911 0.004147034 -0.001999144 -0.001776673 0.006456617 -0.003201934 -0.003696109 -0.004887484 -0.003089847 0.001461847 0.005988822 -0.004346293 -0.000584376 -0.005331567 -0.004372491 -0.004991666 0.001345191 -0.006717390 0.001000453 0.000567586 0.002265088 0.003665748 0.004080512 0.001266379 0.007739999 -0.012788331 0.000571347 -0.005900214 -0.002248104 -0.006190217 -0.001415881 0.001431385 -0.005982133 0.008060207 -0.010619808 0.006000727 0.001542028 0.000874624 0.039148233 0.010294039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1595.93592301010 -1595.93598585310 -0.000062843001 -1595.93606257443 -0.000076721333 -1595.93606156687 0.000001007566 -1595.93606388893 -0.000002322064 -1595.93606389692 -0.000000007987 -1595.93606403230 -0.000000135386 -1595.93606404200 -0.000000009696 -1595.93606404221 -0.000000000213 -1595.93606404234 -0.000000000126 -1595.93606404 10 1.588641022971e+03 -9.054875685147e+03 3.209168155781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1996918858. IVT= 399568 IEndB= 399568 NGot= 2818572288 MDV= 844022691 LenX= 844022691 LenY= 843896934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.675728 -18.792710 -13.996358 -9.966856 -9.952599 -9.949437 -9.925298 -9.919594 -9.918850 -9.918511 -9.915897 -9.914789 -9.914525 -9.913440 -9.911019 -9.908853 -9.908301 -9.907451 -9.907289 -9.906805 -9.906732 -9.906670 -9.905945 -9.905281 -9.904603 -9.904556 -9.904300 -9.902911 -9.902681 -9.154440 -6.979979 -6.966697 -6.966521 -0.969167 -0.840949 -0.794541 -0.779366 -0.772817 -0.762981 -0.737525 -0.705803 -0.692821 -0.679132 -0.675814 -0.672732 -0.670174 -0.660080 -0.640488 -0.630479 -0.597215 -0.575219 -0.557510 -0.553408 -0.543005 -0.542472 -0.535409 -0.525674 -0.520697 -0.492623 -0.481064 -0.469773 -0.449417 -0.442198 -0.434197 -0.430469 -0.422739 -0.412564 -0.410528 -0.405259 -0.403442 -0.399832 -0.399183 -0.393972 -0.390860 -0.381338 -0.376974 -0.374613 -0.371017 -0.369049 -0.360785 -0.352613 -0.350998 -0.341064 -0.337788 -0.330048 -0.328834 -0.327701 -0.324667 -0.322848 -0.320464 -0.312118 -0.310817 -0.303896 -0.301639 -0.296353 -0.288108 -0.280210 -0.276986 -0.251362 -0.243630 -0.242295 -0.234689 -0.231889 -0.226335 -0.222047 -0.205671 -0.179220 -0.166476 -0.074230 -0.045830 -0.042255 -0.034972 -0.032447 -0.027594 -0.015806 0.020858 0.042139 0.069687 0.080417 0.086361 0.089210 0.094798 0.096734 0.100980 0.102620 0.103583 0.107490 0.109570 0.117470 0.125530 0.128798 0.131271 0.132640 0.134105 0.139025 0.140262 0.141173 0.143364 0.148577 0.152201 0.156754 0.157803 0.160796 0.164000 0.167083 0.169301 0.178211 0.181102 0.185264 0.189703 0.196614 0.197925 0.204265 0.205863 0.208802 0.211641 0.213399 0.216809 0.219534 0.223969 0.226032 0.239516 0.241222 0.248601 0.252994 0.256757 0.259193 0.263345 0.269290 0.272987 0.275891 0.279734 0.281118 0.290331 0.292581 0.297444 0.301179 0.308176 0.313376 0.316909 0.320342 0.327300 0.328214 0.331196 0.335671 0.339401 0.343467 0.348459 0.351939 0.354948 0.358879 0.364110 0.365701 0.367920 0.372874 0.373660 0.377096 0.381067 0.382688 0.392005 0.394207 0.395525 0.402181 0.406162 0.407308 0.411163 0.412700 0.419492 0.421141 0.423541 0.427067 0.434343 0.439327 0.446533 0.448037 0.448336 0.454700 0.460724 0.463876 0.467934 0.472993 0.481837 0.493905 0.502304 0.505712 0.512193 0.524593 0.536742 0.543037 0.551935 0.566586 0.573577 0.580937 0.594742 0.598634 0.608628 0.612123 0.619238 0.622809 0.625163 0.632772 0.635184 0.640231 0.644141 0.647353 0.655789 0.666129 0.675137 0.686901 0.697481 0.700715 0.720362 0.730036 0.734565 0.742674 0.748912 0.765495 0.787907 0.792448 0.814369 0.840533 0.853185 0.861457 0.871591 0.878429 0.890472 0.895796 0.904371 0.914592 0.915628 0.926107 0.930058 0.936872 0.943541 0.955975 0.965938 0.970561 0.976027 0.984516 0.987692 0.999662 1.011611 1.018762 1.034645 1.045636 1.051564 1.058415 1.067023 1.077486 1.096205 1.107533 1.110539 1.117864 1.127654 1.132005 1.139836 1.144567 1.155107 1.167264 1.171812 1.185406 1.199284 1.204812 1.217742 1.232397 1.241398 1.252526 1.265085 1.286904 1.303320 1.310868 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1.244687 1.026515 1.197707 1.317772 1.196697 1.335979 1.291177 1.292269 1.307286 1.337120 1.116266 1.297652 1.386395 1.248273 1.203444 1.219337 1.224110 1.435333 1.296985 1.252690 1.114086 1.228028 1.414954 1.511194 1.401022 1.147112 1.207151 1.267495 1.066934 1.400836 1.268352 1.410734 1.362388 1.385287 1.560689 1.986417 1.492063 1.470586 2.084776 2.234799 1.216825 1.130105 1.184134 1.170398 1.529145 1.476199 1.676026 1.481607 1.330231 1.412490 1.460669 1.484467 1.570524 2.271253 1.723827 1.942936 1.157642 1.124049 1.319247 1.244251 1.439226 1.558133 1.321888 1.412424 1.398600 1.314107 1.199223 1.338690 1.204045 1.156601 1.232698 1.140119 1.366294 1.277985 1.170541 1.191709 1.223456 1.264216 1.456129 1.193496 1.127892 1.273594 1.422693 1.393793 1.346138 1.323246 1.138293 1.424151 1.292703 1.393844 1.091867 1.361435 1.250370 1.442433 1.068033 1.480986 1.309209 1.298431 1.328326 1.326874 1.543654 1.460228 1.339625 1.214966 1.305045 1.211175 1.392068 1.480644 1.456245 1.368302 1.494693 1.630340 1.342261 1.699611 1.542230 1.403521 1.446846 1.432626 1.519581 1.478513 1.650499 1.478255 1.644429 1.384986 1.567065 1.559300 2.100494 1.754674 1.568187 1.598392 1.607814 1.643093 1.913096 1.952697 1.757041 2.119172 1.675864 1.575114 2.074393 1.777624 2.033327 1.640832 1.999840 1.899307 2.057807 2.139454 1.783880 1.890248 1.844824 2.193135 1.958148 2.025719 1.955027 2.168303 1.858466 1.773140 1.981929 2.116313 2.108322 1.888054 2.232703 1.864802 2.069132 2.096786 2.368827 2.303655 2.107926 2.210397 2.029965 2.562600 1.998884 2.398725 2.120370 1.977455 2.204676 2.313142 2.738015 2.348002 2.729731 2.658206 2.362903 2.433531 2.581272 2.095578 2.165041 2.239152 2.322837 2.033345 2.331374 2.592514 2.828959 2.749377 2.470164 2.731372 2.469208 2.639156 2.490051 2.259534 2.384584 2.763235 2.706452 2.760667 2.579433 2.861144 2.812923 2.854830 2.861842 2.879059 2.857184 2.912630 2.768599 2.880199 2.884840 2.878628 2.773286 2.824277 2.990157 2.840530 2.975593 2.960273 2.922226 2.827618 2.878773 2.831046 3.023239 3.043720 2.641151 2.950542 2.666134 2.841868 2.703501 2.599626 2.625212 2.656745 2.721628 2.704062 2.718479 2.664642 2.864436 2.866481 2.702312 2.734294 2.844895 2.888303 3.001376 2.680293 2.696645 2.719569 2.971996 2.820827 2.849957 3.310461 2.826279 2.831555 2.957513 3.456337 2.947161 3.065060 2.928525 5.366496 16.522430 16.533087 16.562422 34.778362 57.409892 57.406353 57.406127 57.398938 57.412822 57.404200 57.393402 57.405638 57.405713 57.406464 57.404685 57.397406 57.401545 57.401748 57.386980 57.381564 57.397597 57.398128 57.397187 57.402604 57.404347 57.399924 57.381398 57.378840 57.382601 57.405974 80.072586 105.841366 561.752290 1.588641022971D+03 PT21351.700S 2017-04-14T04:02:09.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74380 1.22407 0.97370 1.01175 1.08092 0.91635 1.79769 1.78996 1.80127 0.22784 0.22831 0.22764 0.85800 0.76129 0.90243 0.84993 0.68462 0.93899 1.13218 0.85950 0.93388 0.89167 1.00391 1.24166 1.23661 0.17515 0.41213 0.36783 1.15938 0.83092 0.83611 0.71680 0.90576 0.99352 1.12446 0.04194 0.14108 0.29955 1.17431 0.81373 0.74373 0.52666 0.91148 0.90952 0.78907 -0.09940 0.02920 0.30103 1.17440 0.81380 0.74785 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0.15439 0.10720 0.21474 1.17433 0.81392 0.75185 0.52992 0.93045 0.78414 0.93084 0.09516 0.22960 0.18012 1.17433 0.81395 0.75146 0.53215 0.92671 0.78230 0.93637 0.05490 0.22638 0.20854 1.17429 0.81411 0.73435 0.61458 0.85486 0.92562 0.87739 0.06297 0.20517 0.13398 1.17432 0.81410 0.74652 0.61763 0.85495 0.91276 0.85855 0.06045 0.16357 0.12863 1.17438 0.81407 0.75534 0.51279 0.82959 0.85269 0.94308 0.13665 0.09262 0.13500 1.17438 0.81407 0.75532 0.51413 0.83212 0.85752 0.93556 0.16750 0.14508 0.05128 1.17438 0.81408 0.75565 0.51110 0.92620 0.76423 0.93513 0.00475 0.23888 0.11866 1.17438 0.81409 0.75579 0.51061 0.93009 0.76245 0.93224 0.04777 0.22791 0.08222 1.17437 0.81413 0.75463 0.52137 0.84094 0.86720 0.92026 0.19919 0.18318 -0.02506 1.17437 0.81413 0.75467 0.52075 0.94110 0.77299 0.91422 0.14779 0.23030 -0.01978 1.17425 0.81430 0.73648 0.67327 0.82868 0.95129 0.91875 0.10847 0.23005 0.19768 1.17424 0.81431 0.73458 0.68937 0.93619 0.82900 0.93858 0.21364 0.11538 0.21223 0.51372 0.23325 0.51424 0.23438 0.52041 0.24089 0.51953 0.23855 0.51644 0.19662 0.51640 0.19187 0.52018 0.22230 0.51573 0.22909 0.52098 0.24313 0.52074 0.24140 0.52115 0.23768 0.52038 0.23427 0.51826 0.23985 0.51751 0.29006 0.51976 0.25302 0.52308 0.24808 0.52151 0.24798 0.52143 0.24785 0.52141 0.24734 0.52130 0.24758 0.52066 0.24798 0.52061 0.24767 0.51670 0.25291 0.51819 0.28806 0.51684 0.25202 0.51958 0.24300 0.51701 0.28112 0.51599 0.25887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.018562 -0.254527 -0.049515 -0.099333 0.157055 0.378999 -0.496691 0.413837 0.380947 -0.430811 -0.385860 -0.681849 0.348329 -0.389316 -0.389003 -0.399865 -0.395827 -0.420322 -0.407085 -0.397323 -0.331479 -0.246204 -0.246967 -0.243055 -0.237557 -0.250215 -0.250539 -0.633203 -0.657517 0.253025 0.251378 0.238701 0.241924 0.286940 0.291728 0.257520 0.255178 0.235894 0.237858 0.241173 0.245349 0.241886 0.192435 0.227218 0.228846 0.230513 0.230727 0.231250 0.231124 0.231368 0.231722 0.230391 0.193751 0.231141 0.237421 0.201865 0.225133 0.00000 -9.94944 -9.92530 -9.91959 -9.91885 -9.91851 -9.91590 -9.91479 -9.91452 -9.91344 -9.91102 -9.90885 -9.90830 -9.90745 -9.90729 -9.90681 -9.90673 -9.90667 -9.90594 -9.90528 -9.90460 -9.90456 -9.90430 -9.90291 -9.90268 -9.15444 -6.97998 -6.96670 -6.96652 -0.96917 -0.84095 -0.79454 -0.77937 -0.77282 -0.76298 -0.73752 -0.70580 -0.69282 -0.67913 -0.67581 -0.67273 -0.67017 -0.66008 -0.64049 -0.63048 -0.59722 -0.57522 -0.55751 -0.55341 -0.54301 -0.54247 -0.53541 -0.52567 -0.52070 -0.49262 -0.48106 -0.46977 -0.44942 -0.44220 -0.43420 -0.43047 -0.42274 -0.41256 -0.41053 -0.40526 -0.40344 -0.39983 -0.39918 -0.39397 -0.39086 -0.38134 -0.37697 -0.37461 -0.37102 -0.36905 -0.36078 -0.35261 -0.35100 -0.34106 -0.33779 -0.33005 -0.32883 -0.32770 -0.32467 -0.32285 -0.32046 -0.31212 -0.31082 -0.30390 -0.30164 -0.29635 -0.28811 -0.28021 -0.27699 -0.25136 -0.24363 -0.24230 -0.23469 -0.23189 -0.22634 -0.22205 -0.20567 -0.17922 -0.16648 -0.07423 -0.04583 -0.04225 -0.03497 -0.03245 -0.02759 -0.01581 0.02086 0.04214 0.06969 0.08042 0.08636 0.08921 0.09480 0.09673 0.10098 0.10262 0.10358 0.10749 0.10957 0.11747 0.12553 0.12880 0.13127 0.13264 0.13411 0.13903 0.14026 0.14117 0.14336 0.14858 0.15220 0.15675 0.15780 0.16080 0.16400 0.16708 0.16930 0.17821 0.18110 0.18526 0.18970 0.19661 0.19792 0.20426 0.20586 0.20880 0.21164 0.21340 0.21681 0.21953 0.22397 0.22603 0.23952 0.24122 0.24860 0.25299 0.25676 0.25919 0.26335 0.26929 0.27299 0.27589 0.27973 0.28112 0.29033 0.29258 0.29744 0.30118 0.30818 0.31338 0.31691 0.32034 0.32730 0.32821 0.33120 0.33567 0.33940 0.34347 0.34846 0.35194 0.35495 0.35888 0.36411 0.36570 0.36792 0.37287 0.37366 0.37710 0.38107 0.38269 0.39201 0.39421 0.39553 0.40218 0.40616 0.40731 0.41116 0.41270 0.41949 0.42114 0.42354 0.42707 0.43434 0.43933 0.44653 0.44804 0.44834 0.45470 0.46072 0.46388 0.46793 0.47299 0.48184 0.49390 0.50230 0.50571 0.51219 0.52459 0.53674 0.54304 0.55194 0.56659 0.57358 0.58094 0.59474 0.59863 0.60863 0.61212 0.61924 0.62281 0.62516 0.63277 0.63518 0.64023 0.64414 0.64735 0.65579 0.66613 0.67514 0.68690 0.69748 0.70071 0.72036 0.73004 0.73457 0.74267 0.74891 0.76549 0.78791 0.79245 0.81437 0.84053 0.85319 0.86146 0.87159 0.87843 0.89047 0.89580 0.90437 0.91459 0.91563 0.92611 0.93006 0.93687 0.94354 0.95597 0.96594 0.97056 0.97603 0.98452 0.98769 0.99966 1.01161 1.01876 1.03464 1.04564 1.05156 1.05841 1.06702 1.07749 1.09621 1.10753 1.11054 1.11786 1.12765 1.13201 1.13984 1.14457 1.15511 1.16726 1.17181 1.18541 1.19928 1.20481 1.21774 1.23240 1.24140 1.25253 1.26508 1.28690 1.30332 1.31087 1.35319 1.37765 1.39978 1.42296 1.46296 1.47466 1.49555 1.51565 1.52312 1.81313 5.91705 5.91811 5.93925 8.70497 22.27645 22.39846 22.42486 22.49473 22.51294 22.54105 22.54727 22.55559 22.56215 22.57367 22.58130 22.58756 22.59560 22.61580 22.63927 22.64558 22.65971 22.67862 22.68364 22.69516 22.69730 22.72750 22.77872 22.78207 22.79144 22.80113 31.51079 41.56822 217.58369 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74382 1.22405 0.97397 1.01214 1.08018 0.92773 1.79874 1.78865 1.80014 0.22822 0.22894 0.22808 0.86602 0.73788 0.88398 0.90418 0.71808 0.93850 1.13232 0.85936 0.94319 0.90945 0.98519 1.21764 1.22909 0.19329 0.39517 0.40159 1.15938 0.83100 0.83086 0.72068 0.94218 0.90174 1.16903 0.12910 0.05199 0.35941 1.17436 0.81374 0.74565 0.47851 0.89340 0.90974 0.78469 -0.09204 -0.06032 0.25599 1.17439 0.81383 0.74135 0.49549 0.88100 0.89805 0.79066 -0.11041 -0.07671 0.22380 1.17432 0.81383 0.74339 0.50200 0.89813 0.86301 0.84682 -0.10892 0.00130 -0.02119 1.17425 0.81410 0.71924 0.71613 0.94095 0.85925 0.88173 0.21512 0.08329 0.12870 1.17437 0.81378 0.74793 0.50222 0.86255 0.88064 0.84873 -0.02861 -0.05331 -0.02893 1.17438 0.81381 0.74848 0.49328 0.89787 0.81559 0.87844 -0.11215 0.11411 -0.13104 1.17439 0.81388 0.74884 0.57664 0.91783 0.84663 0.84453 0.07205 0.20882 0.20043 1.17440 0.81396 0.75273 0.56041 0.92639 0.84868 0.83200 0.06972 0.18287 0.21013 1.17450 0.81404 0.73390 0.79317 0.92155 0.74670 0.90160 0.24835 0.10400 0.16375 1.17447 0.81401 0.77594 0.31827 0.76682 0.88541 0.87691 -0.05104 0.05029 0.04996 1.17430 0.81409 0.74337 0.54827 0.92560 0.85971 0.85636 0.05749 0.18991 0.20042 1.17434 0.81408 0.74769 0.55715 0.92064 0.86199 0.84768 0.06315 0.20026 0.19323 1.17439 0.81396 0.75181 0.56105 0.87515 0.88859 0.84604 0.20520 0.07085 0.21551 1.17439 0.81393 0.75254 0.56390 0.84650 0.90613 0.85518 0.14011 0.11404 0.23177 1.17440 0.81393 0.75329 0.55965 0.91753 0.80568 0.88308 0.09370 0.21286 0.17398 1.17437 0.81400 0.74940 0.56081 0.91291 0.81196 0.88956 0.06152 0.21669 0.22474 1.17433 0.81414 0.73117 0.64531 0.82868 0.89819 0.90649 0.04201 0.14540 0.19461 1.17443 0.81409 0.74914 0.61693 0.81829 0.87557 0.88629 0.04933 0.14880 0.15363 1.17441 0.81413 0.75417 0.52759 0.85498 0.89886 0.85175 0.07911 0.11146 0.16477 1.17441 0.81413 0.75426 0.52793 0.86515 0.89040 0.85065 0.19534 0.01675 0.14085 1.17441 0.81412 0.75477 0.52600 0.90949 0.80234 0.89307 0.01925 0.18538 0.15052 1.17441 0.81412 0.75398 0.53147 0.91338 0.80675 0.88426 0.05797 0.21516 0.08851 1.17442 0.81415 0.75464 0.54349 0.85559 0.90617 0.83857 0.12312 0.14760 0.09192 1.17442 0.81416 0.75450 0.54337 0.92829 0.80055 0.87259 0.14445 0.17298 0.04274 1.17431 0.81435 0.73498 0.68304 0.83154 0.90865 0.93104 0.12793 0.19833 0.20950 1.17430 0.81434 0.73435 0.68882 0.94158 0.82040 0.91190 0.21693 0.10757 0.20292 0.51128 0.21133 0.51130 0.25112 0.51771 0.25124 0.51515 0.22995 0.51103 0.19961 0.51333 0.22641 0.51607 0.23194 0.51183 0.23803 0.51557 0.23243 0.51615 0.22814 0.51604 0.22838 0.51731 0.25115 0.51421 0.26081 0.50984 0.28775 0.51290 0.26285 0.51610 0.27439 0.51620 0.25892 0.51618 0.25773 0.51602 0.25689 0.51611 0.25819 0.51595 0.25657 0.51580 0.25535 0.51298 0.26408 0.50926 0.29976 0.51379 0.25744 0.51538 0.26370 0.50819 0.29872 0.51294 0.26017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.083305 -0.266291 -0.095349 0.096267 0.168567 0.287298 -0.532747 0.280607 0.307237 -0.404034 -0.371280 -0.601561 0.338969 -0.369514 -0.380212 -0.402549 -0.398508 -0.388102 -0.415957 -0.380337 -0.286492 -0.231224 -0.229890 -0.229352 -0.240019 -0.249681 -0.248038 -0.613669 -0.613128 0.277398 0.237579 0.231055 0.254893 0.289354 0.260266 0.251996 0.250136 0.251998 0.255713 0.255576 0.231539 0.224977 0.202405 0.224249 0.209515 0.224876 0.226091 0.227093 0.225695 0.227475 0.228847 0.222933 0.190976 0.228767 0.220916 0.193092 0.226886 0.00000 3.56540319e-01 -7.28987397e-01 2.94653610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9062 -1.8529 0.7489 2.1944 -142.3360 -189.7023 -175.6839 2.6653 2.5700 -0.9466 26.9047 -20.4616 -6.4432 2.6653 2.5700 -0.9466 111.1946 -277.8131 5.4111 -22.6184 -16.2880 -4.0288 -37.2501 -51.3555 11.8616 6.8844 -16948.8371 -5889.2588 -835.5441 109.1604 -201.8924 346.3999 28.3630 -279.2748 58.4682 -3981.5866 -3428.4233 -1021.2324 -39.5725 -32.8381 22.5724 0 -1595.936064 7.813E-9 2.466E-5 20.0030081,-15.2126751,-4.7903329,1.9815918,1.910695,-0.7037877 C01 [X(C26H28Cl1N1O1)] 0.3565403 -0.7289874 0.2946536 @ 0.000039686 0.000081875 -0.000031460 -0.000007779 -0.000073218 -0.000034402 -0.000032656 0.000023538 0.000025707 -0.000019099 0.000012500 -0.000007854 -0.000014759 0.000033635 -0.000033602 0.000055905 0.000022686 0.000017072 -0.000010258 -0.000003132 0.000045312 -0.000024084 -0.000064881 0.000018271 -0.000017127 -0.000008610 0.000028550 -0.000075578 -0.000009212 0.000006863 0.000003083 -0.000017197 -0.000019327 -0.000051310 -0.000137914 0.000036161 -0.000043810 0.000054712 0.000034815 0.000076104 -0.000034458 -0.000022654 -0.000022193 -0.000008980 -0.000015334 0.000024675 0.000029049 -0.000020363 0.000036296 0.000047445 -0.000001951 0.000019737 -0.000001444 -0.000022789 0.000036436 -0.000007723 0.000007588 -0.000022440 -0.000012570 -0.000002478 0.000054449 0.000074555 0.000045354 0.000003438 -0.000006754 -0.000001321 -0.000011368 -0.000031362 0.000002590 0.000008685 -0.000004392 0.000000549 -0.000010100 -0.000000145 -0.000004231 -0.000004624 0.000013020 -0.000012866 -0.000010250 0.000003867 0.000000921 0.000035667 -0.000009403 -0.000012753 0.000008458 0.000022287 -0.000017867 0.000012692 -0.000003326 -0.000004677 0.000006305 -0.000002269 -0.000010000 -0.000006973 0.000010334 -0.000004530 -0.000004159 0.000005507 0.000003097 0.000000724 0.000019739 0.000001121 0.000005917 0.000006426 -0.000008405 -0.000005997 0.000006700 0.000004238 0.000012551 0.000007239 -0.000001541 -0.000001868 -0.000004710 -0.000003103 -0.000004206 -0.000004199 0.000006318 -0.000009198 0.000005176 0.000008584 -0.000007760 0.000007821 0.000003315 0.000001425 -0.000000661 0.000003582 -0.000006732 -0.000003153 -0.000011698 -0.000009036 -0.000013170 -0.000013871 -0.000001558 -0.000007535 -0.000004053 -0.000002707 -0.000003649 -0.000001587 0.000001634 0.000001296 -0.000004859 -0.000004551 -0.000005490 -0.000000144 -0.000001465 0.000000663 0.000003350 0.000004034 -0.000004967 -0.000004576 -0.000001372 -0.000005480 0.000002104 0.000000776 -0.000002928 0.000002524 -0.000002074 0.000001962 -0.000001522 0.000000068 0.000002753 0.000002525 -0.000000310 0.000002869 0.000009703 -0.000000091 -0.000007278 0.000009051 -0.000001255 0.000002557 0.000006557 377.7372999999997 AuxInfo=1/0/N:28,29,27,26,24,25,22,23,18,19,16,17,10,11,14,15,7,12,20,21,9,8,6,13,5,4,1,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ClONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s1s7;s2;s10s13;s11s13;s8;s8;s9;s9;s3;s2s20;s16;s17;s18;s19;s22s23;s24s25;s3;s3;s7;s7;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000005516 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C26H28ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.7372999999997 0 1 AuxInfo=1/0/N:28,29,27,26,24,25,22,23,18,19,16,17,10,11,14,15,7,12,20,21,9,8,6,13,5,4,1,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ClONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s1s7;s2;s10s13;s11s13;s8;s8;s9;s9;s3;s2s20;s16;s17;s18;s19;s22s23;s24s25;s3;s3;s7;s7;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11382.inp" -scrdir="/scratch/" chk=000005516-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005516 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000035 0.090469 0.017531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.398880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2661.1305256253 354 820 354 108 108 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C26H28ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.7372999999997 AuxInfo=1/0/N:28,29,27,26,24,25,22,23,18,19,16,17,10,11,14,15,7,12,20,21,9,8,6,13,5,4,1,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ClONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s1s7;s2;s10s13;s11s13;s8;s8;s9;s9;s3;s2s20;s16;s17;s18;s19;s22s23;s24s25;s3;s3;s7;s7;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2224902 0.0673053 0.0540851 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= 27495 NPrTT= 138242 LenC2= 20941 LenP2D= 62580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.89D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 330 330 330 330 330 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1595.53718061857 -1595.67977575038 -0.142595131813 -1595.90753442325 -0.227758672869 -1595.91099613716 -0.003461713910 -1595.93356297390 -0.022566836740 -1595.93569312502 -0.002130151121 -1595.93581328457 -0.000120159548 -1595.93584551479 -0.000032230218 -1595.93605626347 -0.000210748682 -1595.93605392834 0.000002335129 -1595.93605708683 -0.000003158491 -1595.93605718348 -0.000000096647 -1595.93605726708 -0.000000083604 -1595.93605727006 -0.000000002978 -1595.93605727029 -0.000000000235 -1595.93605727035 -0.000000000055 -1595.93605727037 -0.000000000024 -1595.93605727 17 1.588641094224e+03 -9.054875834567e+03 3.209168157448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1996919446. IVT= 400156 IEndB= 400156 NGot= 2818572288 MDV= 844022103 LenX= 844022103 LenY= 843896346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1996536216. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 8.79D+02 1.67D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 1.88D+02 1.90D+00. 171 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 6.91D-01 8.69D-02. 171 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 3.39D-04 1.24D-03. 107 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 5.99D-08 2.43D-05. 12 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 6.24D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 2.92D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 806 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.126 -7.723 319.879 3.359 -9.712 209.689 718.816 -36.768 580.523 21.974 -29.650 426.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7276.400S 2017-04-14T04:17:41.000+02:00 -100.67573 -18.79271 -13.99636 -9.96686 -9.95260 -9.94944 -9.92530 -9.91959 -9.91885 -9.91851 -9.91590 -9.91479 -9.91453 -9.91344 -9.91102 -9.90885 -9.90830 -9.90745 -9.90729 -9.90680 -9.90673 -9.90667 -9.90595 -9.90529 -9.90460 -9.90456 -9.90430 -9.90291 -9.90269 -9.15444 -6.97998 -6.96670 -6.96652 -0.96917 -0.84095 -0.79454 -0.77937 -0.77282 -0.76298 -0.73753 -0.70580 -0.69282 -0.67913 -0.67581 -0.67273 -0.67017 -0.66008 -0.64048 -0.63048 -0.59722 -0.57522 -0.55751 -0.55341 -0.54301 -0.54247 -0.53541 -0.52567 -0.52070 -0.49262 -0.48106 -0.46978 -0.44942 -0.44220 -0.43420 -0.43047 -0.42274 -0.41257 -0.41053 -0.40526 -0.40344 -0.39983 -0.39918 -0.39397 -0.39086 -0.38134 -0.37698 -0.37461 -0.37101 -0.36905 -0.36079 -0.35261 -0.35099 -0.34106 -0.33779 -0.33005 -0.32883 -0.32770 -0.32467 -0.32285 -0.32046 -0.31212 -0.31082 -0.30390 -0.30164 -0.29635 -0.28811 -0.28021 -0.27699 -0.25136 -0.24363 -0.24230 -0.23469 -0.23189 -0.22634 -0.22205 -0.20567 -0.17922 -0.16647 -0.07423 -0.04583 -0.04225 -0.03497 -0.03245 -0.02759 -0.01581 0.02086 0.04214 0.06969 0.08042 0.08636 0.08921 0.09480 0.09673 0.10098 0.10262 0.10359 0.10749 0.10957 0.11747 0.12553 0.12880 0.13128 0.13264 0.13411 0.13903 0.14026 0.14117 0.14337 0.14858 0.15220 0.15675 0.15780 0.16080 0.16400 0.16708 0.16930 0.17821 0.18110 0.18527 0.18971 0.19662 0.19793 0.20427 0.20586 0.20880 0.21164 0.21340 0.21681 0.21953 0.22397 0.22604 0.23952 0.24122 0.24860 0.25299 0.25675 0.25919 0.26335 0.26929 0.27299 0.27589 0.27972 0.28112 0.29033 0.29259 0.29744 0.30118 0.30818 0.31337 0.31691 0.32034 0.32730 0.32822 0.33119 0.33566 0.33940 0.34347 0.34846 0.35194 0.35495 0.35888 0.36410 0.36569 0.36792 0.37287 0.37366 0.37710 0.38107 0.38270 0.39202 0.39422 0.39553 0.40219 0.40615 0.40731 0.41116 0.41270 0.41950 0.42115 0.42354 0.42707 0.43434 0.43932 0.44653 0.44804 0.44834 0.45470 0.46074 0.46388 0.46794 0.47299 0.48184 0.49390 0.50231 0.50572 0.51220 0.52460 0.53675 0.54304 0.55193 0.56659 0.57356 0.58094 0.59476 0.59863 0.60861 0.61213 0.61925 0.62280 0.62517 0.63277 0.63519 0.64023 0.64414 0.64735 0.65578 0.66613 0.67514 0.68688 0.69747 0.70071 0.72036 0.73003 0.73457 0.74267 0.74891 0.76548 0.78790 0.79244 0.81438 0.84053 0.85319 0.86146 0.87159 0.87843 0.89047 0.89579 0.90438 0.91459 0.91563 0.92611 0.93006 0.93686 0.94354 0.95597 0.96594 0.97056 0.97602 0.98452 0.98769 0.99966 1.01161 1.01876 1.03464 1.04564 1.05156 1.05842 1.06703 1.07748 1.09620 1.10753 1.11054 1.11787 1.12766 1.13201 1.13984 1.14457 1.15511 1.16726 1.17182 1.18541 1.19928 1.20481 1.21775 1.23240 1.24140 1.25253 1.26508 1.28691 1.30331 1.31087 1.35318 1.37765 1.39977 1.42297 1.46297 1.47466 1.49554 1.51566 1.52312 1.81313 5.91703 5.91810 5.93925 8.70497 22.27645 22.39846 22.42486 22.49473 22.51294 22.54105 22.54727 22.55559 22.56215 22.57368 22.58130 22.58756 22.59560 22.61580 22.63927 22.64559 22.65971 22.67862 22.68364 22.69516 22.69730 22.72750 22.77872 22.78207 22.79144 22.80113 31.51079 41.56822 217.58369 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.083313 -0.266286 -0.095422 0.096134 0.168724 0.287409 -0.532714 0.280743 0.307367 -0.403992 -0.371320 -0.601571 0.338936 -0.369584 -0.380208 -0.402697 -0.398547 -0.388136 -0.416013 -0.380312 -0.286503 -0.231216 -0.229858 -0.229366 -0.239989 -0.249682 -0.248073 -0.613703 -0.613032 0.277367 0.237553 0.231024 0.254902 0.289348 0.260261 0.252032 0.250139 0.251987 0.255732 0.255561 0.231542 0.224977 0.202408 0.224250 0.209522 0.224872 0.226090 0.227093 0.225687 0.227474 0.228857 0.222946 0.190984 0.228772 0.220888 0.193082 0.226874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.083313 -0.266286 -0.095422 0.096134 0.168724 0.287409 -0.017794 0.280743 0.307367 -0.172968 -0.116418 -0.051962 0.338936 -0.117552 -0.130069 -0.150710 -0.142816 -0.132575 -0.184471 0.047073 0.147270 -0.006344 -0.003768 -0.002273 -0.014302 -0.022208 -0.019216 0.028999 0.027812 0.00000 3.83820628e-01 -7.27272865e-01 2.62697223e-01 4.49126283e+02 -7.72283755e+00 3.19879112e+02 3.35876766e+00 -9.71178703e+00 2.09689099e+02 -2.9429 0.0007 0.0010 0.0017 1.2277 5.6753 15.5601 20.5853 28.7587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5469 20.5020 28.7302 38.7614 43.3294 47.9760 54.7700 55.4075 58.6990 68.5597 72.0353 100.7589 105.7202 125.8669 138.7438 155.6278 177.7009 186.6759 197.8201 214.8323 217.1207 233.6753 237.5129 260.0167 289.5916 308.8037 316.1271 346.6709 364.1313 394.1638 403.4094 406.9979 416.4939 426.5650 441.7661 473.8995 501.5052 505.4817 525.9856 551.9383 594.6903 613.2481 614.7314 618.2283 627.7766 661.3566 669.6631 699.4478 703.8874 712.7298 736.1183 757.8253 769.3493 782.5863 783.7984 806.7493 814.9707 830.6875 841.2306 844.5164 852.6149 855.7160 903.8682 923.9529 928.5068 945.1314 970.2313 974.7730 977.5348 980.2306 984.4685 987.8996 989.8147 994.5843 995.6318 1002.9057 1020.5829 1027.8169 1033.7720 1035.0625 1046.6012 1057.7970 1063.7354 1082.5868 1087.1507 1090.5006 1095.7473 1116.5280 1133.4518 1138.9036 1168.1308 1171.5908 1172.2198 1177.1461 1184.3115 1190.9084 1192.8342 1229.3360 1245.6271 1248.7407 1259.7002 1267.9958 1274.9678 1287.0849 1294.2494 1305.2550 1313.8899 1321.9356 1325.2996 1332.5054 1356.5054 1369.0287 1373.5576 1391.1339 1418.9845 1422.1847 1431.2957 1432.8350 1443.3440 1454.3869 1461.9429 1467.2607 1469.3814 1471.6490 1476.4527 1477.7293 1480.5927 1483.3672 1485.6799 1497.4472 1566.3324 1571.5747 1579.6357 1589.5205 1605.5537 1606.5150 1616.6516 2855.2372 2864.7008 2891.3742 2970.3283 2992.9480 3021.7635 3027.7734 3032.6255 3057.3456 3057.8128 3080.4724 3085.1634 3087.4686 3120.6621 3121.9916 3127.8836 3129.4095 3136.0636 3140.2920 3140.5839 3142.0491 3142.6947 3151.0913 3151.2797 3164.5735 3164.9192 3165.0427 3168.6536 5.4841 5.9984 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