Gaussian 09 GINC-KIMIK2032 CBGUSER 000210559 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 378.5717999999997 0 1 AuxInfo=1/0/N:22,23,24,25,16,17,20,21,13,14,11,12,7,8,9,10,18,19,6,15,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48ClClClOOCC3C3C3C3CCC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s9;s10;s7s9;s8s10;s1s2s3s6;s7;s8;s4s9;s5s10;s16s18;s17s19;s11;s11;s12;s12;s6;s11;s12;s13;s14;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11280.inp" -scrdir="/scratch/" chk=000210559.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210559 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 16 16 17 17 18 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 15 15 15 18 47 19 48 7 8 15 26 13 16 14 17 11 13 18 12 14 19 22 23 27 24 25 28 29 30 20 31 21 32 20 21 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.7619 1.7747 1.762 1.3772 0.9881 1.3777 0.9879 1.5138 1.5155 1.5383 1.1331 1.4061 1.4006 1.4042 1.4038 1.5147 1.3951 1.4136 1.5152 1.3972 1.4121 1.5339 1.5337 1.1243 1.5339 1.5335 1.1244 1.0929 1.091 1.3966 1.0904 1.3954 1.0904 1.4004 1.4002 1.0851 1.0854 1.0964 1.0951 1.0949 1.0961 1.0951 1.0952 1.095 1.0955 1.0959 1.0955 1.0951 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 7 7 7 8 8 15 6 6 13 6 6 14 11 11 13 12 12 14 9 9 9 22 22 23 10 10 10 24 24 25 7 7 9 8 8 10 1 1 1 2 2 3 7 7 20 8 8 21 4 4 9 5 5 10 16 16 18 17 17 19 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 41 41 42 12 12 12 44 44 45 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 47 48 8 15 26 15 26 26 13 16 16 14 17 17 13 18 18 14 19 19 22 23 27 23 27 27 24 25 28 25 28 28 9 29 29 10 30 30 2 3 6 3 6 6 20 31 31 21 32 32 9 20 20 10 21 21 18 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 111.8886 111.84 112.2501 109.0512 108.5171 114.8338 106.0579 105.7159 120.8786 119.2014 119.9139 123.5246 117.0728 119.3961 122.0234 120.622 117.3542 121.8543 120.548 117.5976 110.4212 110.5025 108.4126 111.4205 107.9785 107.9909 110.5093 110.4367 108.3952 111.4229 107.9689 107.9918 121.2972 119.5837 119.119 121.4348 120.9006 117.6645 106.4756 108.1492 113.5205 107.035 109.8118 111.5274 120.2985 120.3855 119.3129 120.7089 120.2316 119.0586 115.957 121.6017 122.4413 116.0739 121.7338 122.1922 118.6935 120.3665 120.9391 118.6679 120.3907 120.9414 111.0307 111.0664 112.0559 107.6317 107.3732 107.4711 111.0546 111.0601 112.0579 107.6361 107.3716 107.4475 112.0584 110.9722 111.1061 107.3283 107.5861 107.5777 112.1022 111.0941 111.0728 107.4195 107.3022 107.6307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 48 48 8 8 15 15 26 26 7 7 15 15 26 26 7 7 7 8 8 8 26 26 26 6 6 16 16 6 6 13 13 6 6 17 17 6 6 14 14 13 13 13 18 18 18 11 11 18 18 11 11 13 13 14 14 14 19 19 19 12 12 19 19 12 12 14 14 9 9 9 23 23 23 27 27 27 9 9 9 22 22 22 27 27 27 10 10 10 25 25 25 28 28 28 10 10 10 24 24 24 28 28 28 7 7 31 31 8 8 32 32 4 4 9 9 5 5 10 10 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 18 18 19 19 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 11 11 11 11 11 11 13 13 13 13 18 18 18 18 12 12 12 12 12 12 14 14 14 14 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 9 20 10 21 13 16 13 16 13 16 14 17 14 17 14 17 1 2 3 1 2 3 1 2 3 9 29 9 29 20 31 20 31 10 30 10 30 21 32 21 32 22 23 27 22 23 27 7 29 7 29 4 20 4 20 24 25 28 24 25 28 8 30 8 30 5 21 5 21 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 18 33 18 33 19 34 19 34 16 33 16 33 17 34 17 34 179.0923 -0.9494 -179.7124 0.4125 41.023 -139.8756 -87.3918 91.7096 157.9081 -22.9905 -93.4157 85.6533 31.89 -149.0411 148.2361 -32.6949 45.5326 -73.5167 168.0039 -81.4248 159.5259 41.0464 162.0333 42.9841 -75.4954 179.4304 -0.5548 0.3354 -179.6498 -179.5582 -0.2012 -0.448 178.909 179.6445 -0.4916 0.596 -179.54 -179.4815 0.1724 -0.3724 179.2816 61.6645 -62.0653 179.7685 -118.0763 118.1939 0.0278 -179.798 0.1872 -0.0492 179.9361 -0.4184 179.6238 179.8291 -0.1288 62.2116 -61.5369 -179.6556 -117.8732 118.3783 0.2596 179.5276 -0.3406 -0.39 179.7418 0.1702 -179.9553 -179.9111 -0.0366 55.4662 175.1923 -64.596 178.664 -61.6099 58.6019 -62.9036 56.8225 177.0343 -56.1697 -175.9131 63.9083 -179.3211 60.9355 -59.2431 62.254 -57.4894 -177.668 -64.7251 175.3086 55.6629 58.4528 -61.5135 178.8407 176.8817 56.9154 -62.7303 64.0676 -175.7357 -55.9645 -59.1517 61.045 -179.1838 -177.5669 -57.3702 62.401 0.2727 179.932 -179.0911 0.5681 -0.0396 179.9694 -179.6976 0.3114 -179.9376 0.4052 0.0179 -179.6393 -179.8841 0.1069 0.2484 -179.7606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 288 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 48 48 48 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= 21736 NPrTT= 106621 LenC2= 18630 LenP2D= 55919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.76D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00168 0.00215 0.00322 0.00329 0.00350 0.00421 0.00609 0.01039 0.01383 0.01417 0.01497 0.01582 0.01913 0.01966 0.01991 0.02000 0.02020 0.02046 0.02070 0.02094 0.02103 0.02105 0.02111 0.02119 0.02125 0.02149 0.02195 0.02395 0.03844 0.03991 0.04811 0.04826 0.05061 0.05386 0.05403 0.05461 0.05493 0.05546 0.05553 0.05558 0.05609 0.05640 0.05657 0.05896 0.06726 0.09189 0.09412 0.14617 0.15266 0.15545 0.15872 0.15982 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16008 0.16017 0.16031 0.16056 0.16073 0.16237 0.16258 0.16314 0.16770 0.18100 0.18842 0.19030 0.20173 0.22273 0.22389 0.22648 0.23310 0.23682 0.24209 0.24537 0.24665 0.24978 0.25017 0.25555 0.25716 0.27106 0.28089 0.28606 0.28927 0.28996 0.29115 0.29191 0.29558 0.30222 0.30573 0.30882 0.31071 0.31150 0.31865 0.32610 0.33961 0.34093 0.34097 0.34123 0.34158 0.34184 0.34201 0.34212 0.34231 0.34233 0.34249 0.34396 0.34572 0.34592 0.34788 0.35082 0.35351 0.35381 0.35843 0.38967 0.41218 0.41465 0.41707 0.42368 0.44186 0.44574 0.44814 0.45243 0.45615 0.45940 0.46333 0.47484 0.48708 0.49581 0.49863 0.49965 1.21725 RFO could not converge Lambda in 999 iterations. 1 2 0.00005406 0.00000000 0.00000000 0.00000000 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 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 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 3.53734 3.55566 3.53845 2.66588 1.86917 2.66694 1.86905 2.90791 2.90384 2.94460 2.09478 2.67588 2.67543 2.67630 2.67667 2.89184 2.66918 2.68630 2.89202 2.67261 2.68358 2.93644 2.93046 2.08730 2.93344 2.93406 2.08689 2.06755 2.06782 2.66209 2.07009 2.66118 2.07182 2.67363 2.67327 2.07501 2.07507 2.08758 2.09009 2.09095 2.08800 2.08984 2.09075 2.09120 2.08957 2.08878 2.09019 2.09014 2.08748 1.93015 1.92972 1.97034 1.96913 1.86167 2.01094 1.85022 1.77984 2.12912 2.08691 2.06685 2.17605 2.04425 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1.86917 2.66693 1.86905 2.90791 2.90384 2.94462 2.09478 2.67588 2.67544 2.67631 2.67667 2.89184 2.66918 2.68630 2.89202 2.67261 2.68359 2.93644 2.93046 2.08730 2.93345 2.93405 2.08689 2.06755 2.06782 2.66209 2.07009 2.66118 2.07182 2.67363 2.67327 2.07501 2.07507 2.08758 2.09009 2.09095 2.08800 2.08984 2.09076 2.09120 2.08957 2.08878 2.09019 2.09014 2.08748 1.93015 1.92973 1.97035 1.96913 1.86168 2.01094 1.85021 1.77984 2.12913 2.08691 2.06685 2.17606 2.04425 2.06153 2.11950 2.11484 2.04866 2.11421 2.11602 2.05294 1.92716 1.95803 1.87511 1.93670 1.87959 1.88395 1.94621 1.93845 1.87530 1.93530 1.88242 1.88311 2.14070 2.07980 2.06263 2.14031 2.08483 2.05783 1.85821 1.88692 1.99856 1.86327 1.91801 1.93270 2.10274 2.09512 2.08529 2.10795 2.09236 2.08286 2.04589 2.12187 2.11540 2.04819 2.12316 2.11183 2.09183 2.09307 2.09828 2.09180 2.09249 2.09888 1.93876 1.92834 1.93764 1.88981 1.88221 1.88522 1.94082 1.92233 1.95050 1.88886 1.88203 1.87691 1.94430 1.92462 1.94099 1.87784 1.88580 1.88808 1.94168 1.92636 1.93931 1.88290 1.88222 1.88935 -3.13987 -0.00512 3.13704 -0.00871 0.78041 -2.33431 -1.53744 1.63102 2.80560 -0.30913 -1.46491 1.61970 0.83241 -2.36617 2.78627 -0.41231 0.97484 -1.11530 3.11362 -1.32306 2.86999 0.81573 2.96519 0.87505 -1.17921 -3.13314 -0.00372 -0.01812 3.11130 3.12852 -0.02126 0.01284 -3.13694 3.08189 -0.08232 -0.00219 3.11678 -3.08508 0.05188 0.00338 3.14034 1.22878 -0.94139 -3.00920 -1.89149 2.22153 0.15372 -3.11436 0.03930 0.00669 -3.12285 -0.01712 3.13129 -3.13822 0.01019 1.03241 -1.13568 3.09172 -2.11424 2.00086 -0.05493 3.13571 0.01640 -0.00101 -3.12032 0.00387 -3.13359 3.14059 0.00313 1.00736 3.10505 -1.08694 -3.09347 -0.99578 1.09541 -1.03507 1.06262 -3.12937 -0.99157 -3.08543 1.11261 3.12675 1.03289 -1.05226 1.07101 -1.02286 -3.10800 -1.11008 3.08928 0.99477 1.05978 -1.02404 -3.11855 3.11808 1.03426 -1.06025 1.08753 -3.10604 -1.00987 -1.08674 1.00287 3.09904 3.13857 -1.05500 1.04117 0.00331 -3.14103 -3.13014 0.00870 -0.00136 -3.13977 -3.13834 0.00643 3.13350 -0.00534 -0.01521 3.12915 -3.13928 -0.00088 -0.00200 3.13640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000025 0.000222 0.000054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.644117e-10 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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 16 16 17 17 18 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 15 15 15 18 47 19 48 7 8 15 26 13 16 14 17 11 13 18 12 14 19 22 23 27 24 25 28 29 30 20 31 21 32 20 21 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.8719 1.8816 1.8725 1.4107 0.9891 1.4113 0.9891 1.5388 1.5366 1.5582 1.1085 1.416 1.4158 1.4162 1.4164 1.5303 1.4125 1.4215 1.5304 1.4143 1.4201 1.5539 1.5507 1.1045 1.5523 1.5526 1.1043 1.0941 1.0942 1.4087 1.0954 1.4082 1.0964 1.4148 1.4146 1.098 1.0981 1.1047 1.106 1.1065 1.1049 1.1059 1.1064 1.1066 1.1058 1.1053 1.1061 1.1061 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 7 7 7 8 8 15 6 6 13 6 6 14 11 11 13 12 12 14 9 9 9 22 22 23 10 10 10 24 24 25 7 7 9 8 8 10 1 1 1 2 2 3 7 7 20 8 8 21 4 4 9 5 5 10 16 16 18 17 17 19 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 41 41 42 12 12 12 44 44 45 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 47 48 8 15 26 15 26 26 13 16 16 14 17 17 13 18 18 14 19 19 22 23 27 23 27 27 24 25 28 25 28 28 9 29 29 10 30 30 2 3 6 3 6 6 20 31 31 21 32 32 9 20 20 10 21 21 18 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 110.5892 110.565 112.892 112.8231 106.6661 115.2185 106.0095 101.9772 121.9896 119.5713 118.4217 124.6787 117.1271 118.117 121.4383 121.1712 117.3798 121.1355 121.2392 117.6247 110.4179 112.1873 107.4356 110.9646 107.6925 107.9426 111.5102 111.0648 107.4469 110.8844 107.855 107.8943 122.6527 119.1637 118.18 122.6306 119.4521 117.9051 106.4678 108.1122 114.5095 106.7576 109.8939 110.7356 120.4781 120.0416 119.4787 120.7766 119.8835 119.3394 117.2208 121.5744 121.2037 117.3523 121.6481 120.9991 119.8532 119.9239 120.2228 119.8516 119.8911 120.2571 111.0824 110.4856 111.0183 108.2781 107.8425 108.0154 111.2005 110.1416 111.7557 108.2236 107.8323 107.5388 111.4006 110.2727 111.2103 107.5921 108.0482 108.1788 111.2498 110.3723 111.1142 107.8823 107.8436 108.2522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 47 47 48 48 8 8 15 15 26 26 7 7 15 15 26 26 7 7 7 8 8 8 26 26 26 6 6 16 16 6 6 13 13 6 6 17 17 6 6 14 14 13 13 13 18 18 18 11 11 18 18 11 11 13 13 14 14 14 19 19 19 12 12 19 19 12 12 14 14 9 9 9 23 23 23 27 27 27 9 9 9 22 22 22 27 27 27 10 10 10 25 25 25 28 28 28 10 10 10 24 24 24 28 28 28 7 7 31 31 8 8 32 32 4 4 9 9 5 5 10 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 18 18 19 19 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 11 11 11 11 11 11 13 13 13 13 18 18 18 18 12 12 12 12 12 12 14 14 14 14 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 9 20 10 21 13 16 13 16 13 16 14 17 14 17 14 17 1 2 3 1 2 3 1 2 3 9 29 9 29 20 31 20 31 10 30 10 30 21 32 21 32 22 23 27 22 23 27 7 29 7 29 4 20 4 20 24 25 28 24 25 28 8 30 8 30 5 21 5 21 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 18 33 18 33 19 34 19 34 16 33 16 33 17 34 17 -179.9019 -0.2937 179.7385 -0.5 44.7153 -133.7448 -88.088 93.4518 160.7499 -17.7103 -83.934 92.8001 47.6925 -135.5734 159.6409 -23.625 55.8542 -63.9019 178.3973 -75.8049 164.439 46.7381 169.893 50.1369 -67.5639 -179.5156 -0.2133 -1.0383 178.2639 179.2505 -1.2191 0.7355 -179.7341 176.5786 -4.7171 -0.1258 178.5785 -176.7614 2.9728 0.1938 179.9279 70.4052 -53.9363 -172.4133 -108.3724 127.2861 8.8091 -178.439 2.2522 0.3831 -178.9256 -0.9812 179.409 -179.8067 0.5836 59.1502 -65.0723 177.1402 -121.1397 114.6378 -3.1497 179.6624 0.9391 -0.0579 -178.7812 0.2222 -179.5409 179.9422 0.179 57.7188 177.9074 -62.2756 -177.2412 -57.0526 62.7644 -59.3038 60.8849 -179.2982 -56.8132 -176.783 63.7472 179.1493 59.1795 -60.2904 61.3639 -58.6059 -178.0757 -63.6031 177.0027 56.9963 60.7209 -58.6732 -178.6797 178.6525 59.2583 -60.7481 62.3098 -177.9642 -57.8623 -62.2672 57.4589 177.5607 179.8252 -60.4488 59.6531 0.1897 -179.9679 -179.3433 0.499 -0.0779 -179.8956 -179.8135 0.3688 179.5362 -0.3057 -0.8712 179.2869 -179.8672 -0.0501 -0.1143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 378.5717999999997 AuxInfo=1/0/N:22,23,24,25,16,17,20,21,13,14,11,12,7,8,9,10,18,19,6,15,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48ClClClOOCC3C3C3C3CCC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s9;s10;s7s9;s8s10;s1s2s3s6;s7;s8;s4s9;s5s10;s16s18;s17s19;s11;s11;s12;s12;s6;s11;s12;s13;s14;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833299 0.000000 2.853612 2.843648 0.000000 5.976529 6.495345 8.043969 0.000000 6.994600 8.137473 6.166149 9.400330 0.000000 2.762944 2.714091 2.731297 5.665720 5.675480 0.000000 2.983585 3.227481 4.061860 4.151990 6.394333 1.513767 0.000000 3.481562 4.085288 3.022851 6.398343 4.160917 1.515506 2.515073 0.000000 4.087036 5.238906 6.104747 2.366298 7.270800 3.829024 2.441638 4.309397 0.000000 4.675479 6.129985 4.165642 7.963523 2.366889 3.853518 4.640509 2.443408 5.662868 0.000000 4.906989 6.549210 7.136573 2.788765 7.581156 5.085238 3.841437 5.287567 1.514749 6.090145 0.000000 5.268660 7.131452 4.939523 8.901467 2.788527 5.118528 5.838949 3.841281 6.551732 1.515165 6.707580 0.000000 3.085873 4.308284 4.783963 3.633168 6.226264 2.540341 1.406086 2.959989 1.395139 4.454868 2.545994 5.443133 0.000000 3.368120 4.772403 3.082373 7.019019 3.637380 2.572787 3.425283 1.404212 4.727336 1.397159 5.382840 2.546026 3.402263 0.000000 1.761932 1.774698 1.761996 6.329272 6.507971 1.538252 2.485529 2.573160 4.525252 4.397350 5.682325 5.365124 3.302222 3.028304 0.000000 3.933136 3.321952 4.951768 3.680979 7.575306 2.514347 1.400594 3.709831 2.829397 5.970644 4.343927 7.220334 2.429603 4.774247 3.316711 0.000000 4.856376 5.055969 4.094326 6.832946 3.680983 2.490794 3.271063 1.403830 4.946680 2.822130 5.916472 4.337127 3.767073 2.424403 3.787722 4.190049 0.000000 4.805794 5.263188 6.702768 1.377249 8.314995 4.289287 2.775631 5.072924 1.413601 6.781306 2.544429 7.799567 2.399388 5.761543 5.000339 2.406146 5.568581 0.000000 5.755674 6.786165 4.976464 8.293536 1.377710 4.298127 5.059452 2.784172 6.140988 1.412069 6.630702 2.542543 5.004465 2.402896 5.176026 6.246990 2.404721 7.134214 0.000000 4.764141 4.445605 6.235987 2.424689 8.467681 3.804409 2.426079 4.857076 2.466396 6.932140 3.846968 8.106774 2.806445 5.803653 4.530966 1.396602 5.274798 1.400367 7.200142 0.000000 5.850657 6.352609 4.969250 7.790446 2.426536 3.791186 4.518429 2.432860 5.842255 2.461987 6.566057 3.843617 4.735428 2.805812 4.954066 5.500528 1.395447 6.608326 1.400236 6.482038 0.000000 4.451561 6.575708 6.982470 3.864511 7.913480 5.439436 4.407623 5.650283 2.503720 6.166993 1.533874 6.501952 3.103877 5.434950 5.650827 5.090266 6.545926 3.586779 6.989412 4.767461 7.172910 0.000000 5.682886 7.401104 7.534880 3.860620 6.693395 5.453174 4.414115 5.240150 2.504840 5.595914 1.533735 6.156279 3.108791 5.223104 6.282918 5.099612 5.615539 3.588700 5.940455 4.773633 5.961191 2.534455 0.000000 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2.152949 7.436708 1.124383 6.298162 3.446340 6.368278 8.057325 4.800243 8.597986 2.591984 8.924531 3.991837 7.325907 6.694345 2.163626 2.163558 6.670674 8.521586 0.000000 2.933735 4.718717 4.562132 4.512981 5.491823 2.744808 2.165366 2.682260 2.150529 3.616341 2.750000 4.449201 1.092891 2.679517 3.368263 3.417016 3.617820 3.394669 4.338751 3.899293 4.359465 2.975174 2.980276 4.042389 5.272266 3.785158 3.823424 5.321886 0.000000 2.602708 4.513284 2.816374 7.014782 4.499111 2.820576 3.565929 2.176166 4.700065 2.134918 5.268550 2.722322 3.416801 1.091027 2.748406 4.929745 3.421070 5.787850 3.385397 5.904330 3.896708 5.027726 5.320341 2.954039 2.946765 3.789568 6.367589 3.797327 2.619130 0.000000 4.381371 2.986492 4.882547 4.569979 7.969665 2.717489 2.166947 4.026819 3.919735 6.430312 5.434206 7.745259 3.420947 5.220922 3.403092 1.090415 4.386219 3.394579 6.625150 2.151892 5.756482 6.141304 6.158129 7.947535 8.191337 2.361503 5.872103 8.569620 4.320810 5.423630 0.000000 5.343055 5.024079 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7.023456 4.834877 5.873214 4.952717 4.204660 4.563179 2.867169 4.373966 2.213752 4.607215 2.885509 4.064182 5.748460 5.194683 5.269464 4.204264 5.105075 5.198520 5.514824 2.831548 1.106380 3.562342 5.757433 5.884665 3.100572 5.206539 2.289989 3.940636 6.209597 5.953449 6.213760 6.337723 3.858319 3.146741 2.666867 1.787076 1.784522 0.000000 4.281562 6.928769 5.743434 7.502487 4.770365 5.001113 5.173504 4.195895 5.152691 2.849718 4.943783 2.210855 4.333225 2.898083 5.208817 6.553223 5.155662 6.537267 4.151501 7.137572 5.144023 4.734725 4.280236 1.106616 2.828781 6.033538 6.000389 3.097989 3.239181 2.373601 7.325236 6.168367 8.235531 6.150808 5.589563 5.036087 3.817216 4.899146 4.645773 3.197854 0.000000 5.972951 8.615630 7.089136 8.981120 4.632477 6.569185 6.824012 5.524901 6.705469 3.505097 6.305047 2.195867 5.977665 4.161763 6.831199 8.197299 6.217145 8.103004 4.548941 8.761045 5.817501 6.137579 5.337380 1.105751 2.794707 7.531366 7.278551 2.497480 4.894572 3.888410 8.954392 7.289724 9.853450 6.679672 7.081503 6.203537 5.313393 5.847523 5.448017 4.297889 1.785202 0.000000 5.696972 7.995266 6.803734 7.619358 3.888481 5.627112 5.669756 4.546572 5.411904 2.794227 5.076308 2.207482 4.767433 3.408106 6.257640 6.961633 5.078768 6.760379 3.620336 7.433607 4.700375 5.307470 3.937097 1.105334 3.526122 6.542068 6.007270 2.521110 3.771265 3.440361 7.762448 6.086109 8.500258 5.523094 6.315840 5.488886 4.665198 4.243752 4.207764 2.908249 1.790052 1.790830 0.000000 4.179856 6.594328 4.427556 9.291442 4.680439 5.075696 5.942079 4.201365 6.881863 2.828760 7.111984 2.208831 5.692565 2.928041 4.804455 7.331299 5.115765 8.099894 4.084501 8.299207 5.075199 6.846050 6.686188 2.838866 1.106080 5.908302 8.214034 3.096924 4.741237 2.456225 7.787896 6.126589 9.351840 6.063620 7.468245 7.333454 5.804568 7.187861 7.216872 5.609611 2.661964 3.182046 3.857094 0.000000 5.893537 8.359220 6.113722 10.473570 4.567918 6.631725 7.409158 5.540620 8.065976 3.501879 8.058027 2.197655 6.993841 4.189301 6.540118 8.817471 6.204019 9.369565 4.511798 9.704350 5.781893 7.817084 7.344366 2.786767 1.106056 7.445987 9.127080 2.507864 5.960088 3.935297 9.332654 7.275398 10.778863 6.628422 8.581082 8.105785 6.820114 7.807630 7.685115 6.241174 3.150798 2.567528 3.803057 1.788319 0.000000 5.597603 7.556028 4.968407 10.398264 3.727590 5.780287 6.837128 4.600258 7.999361 2.790846 8.313605 2.206034 6.751661 3.487385 5.740612 8.181004 5.060643 9.162137 3.529154 9.245811 4.620401 8.284390 7.691975 3.524402 1.104647 6.399698 9.394178 2.513082 5.853701 3.562530 8.516910 6.066863 10.266114 5.405917 8.974635 8.776657 7.307733 7.990939 8.249772 6.603230 3.853582 3.802103 4.382551 1.786741 1.791352 0.000000 7.091712 6.754573 8.792391 0.989121 10.194736 6.212464 4.697107 7.077118 3.255547 8.702371 3.845190 9.623667 4.406302 7.722239 6.976987 3.914613 7.538587 1.987439 9.055542 2.514949 8.525649 4.744266 5.020572 9.018717 10.548237 6.466310 3.278359 10.348502 5.364535 7.691782 4.626317 7.345414 2.340427 9.061158 4.385745 5.424407 5.503136 4.889952 5.645478 5.779342 8.398231 9.903146 8.518726 10.071431 11.312389 11.142622 0.000000 7.808491 8.857428 6.925684 9.874492 0.989060 6.203331 6.908552 4.703411 7.892985 3.255504 8.309675 3.848171 6.905623 4.409994 7.191961 7.911212 3.915527 8.778911 1.987609 8.786793 2.516413 9.071411 7.305935 4.940651 4.847068 6.430498 9.133741 3.273659 6.342376 5.364841 8.195974 4.626463 9.643332 2.343209 9.908998 9.583641 8.505821 6.947692 7.946801 6.510636 5.705051 5.583486 4.736009 5.606267 5.513302 4.564005 10.491400 0.000000 0.1965787 0.1430140 0.1096061 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 310 310 310 310 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 106621 LenC2= 18538 LenP2D= 55409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.20D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 310 310 310 310 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2304.50923889924 -2303.68848592839 0.820752970852 -2304.60639113129 -0.917905202906 -2304.97780402990 -0.371412898607 -2304.98028197185 -0.002477941950 -2305.03522439131 -0.054942419465 -2305.03784660250 -0.002622211191 -2305.03819431745 -0.000347714940 -2305.03830120817 -0.000106890726 -2305.03830755615 -0.000006347984 -2305.03830874700 -0.000001190847 -2305.03843797403 -0.000129227032 -2305.03844591776 -0.000007943728 -2305.03844504482 0.000000872941 -2305.03844610190 -0.000001057077 -2305.03844611816 -0.000000016261 -2305.03844611878 -0.000000000626 -2305.03844611895 -0.000000000165 -2305.03844611897 -0.000000000024 -2305.03844612 19 2.297909560224e+03 -1.110982491521e+04 3.668929369304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 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. -3.25173848e-01 -2.64233309e-01 -1.39825453e+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 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014979044 -0.030381844 0.041635830 -0.029985374 0.040705881 -0.005622182 0.049971907 0.019675769 0.008122859 -0.024319723 -0.010622179 -0.002813705 0.019960096 -0.015819736 -0.007770530 0.001265679 0.007220373 -0.012425574 0.002708400 0.001804441 -0.006729258 -0.002869024 0.004341404 0.001304028 -0.005257199 -0.000511409 -0.000804494 0.004156877 -0.003307510 -0.004021139 -0.012722586 -0.004185322 -0.002027173 0.009895752 -0.007612762 -0.005602383 0.003902628 -0.002085595 -0.000962292 -0.001421143 -0.003427967 0.002880990 0.001393316 -0.007382082 -0.024925420 -0.000789135 0.005697528 -0.004036327 -0.003062992 0.003216876 -0.004188123 0.006148654 0.001067643 0.001667260 -0.004392118 0.002780741 0.004462329 0.001129292 0.000424816 0.000523681 -0.001558862 0.000521724 0.000543351 -0.002746779 -0.000135343 0.004680668 0.000153004 -0.003984654 -0.003361305 -0.000757471 -0.005084199 0.000955586 0.004366556 0.002336958 0.001865602 -0.002076052 -0.008774835 0.012685656 0.011436224 0.004006750 0.001649068 -0.009195962 0.007056622 0.004373733 0.000879604 -0.000731616 -0.001200690 -0.001004590 0.001018479 0.000875445 0.001686694 0.002625013 -0.001353736 -0.002585540 0.002911881 -0.001935631 -0.006798133 0.003456411 -0.003658848 0.002652223 -0.001191287 -0.007713762 -0.003514261 0.003849950 0.002650285 -0.001267803 -0.006910611 0.002011368 0.007446174 0.001603604 0.000660601 -0.001044711 0.000188716 -0.005947142 -0.001619324 -0.006593515 0.002980216 0.006789237 0.002242607 0.001828420 -0.005076602 0.004667963 0.003443284 0.003954858 -0.003339881 0.004847564 -0.002711023 -0.003985861 -0.004143326 -0.005417540 0.003367785 0.003000142 0.003543358 -0.004251673 0.004829585 0.003664873 0.003496055 -0.002954040 0.000048359 0.000063263 -0.000110833 0.000019229 -0.000029373 -0.000169641 0.049971907 0.009461204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2305.06584766730 -2305.06578397110 0.000063696200 -2305.06593522859 -0.000151257489 -2305.06594215872 -0.000006930135 -2305.06594154778 0.000000610948 -2305.06594227734 -0.000000729558 -2305.06594228460 -0.000000007268 -2305.06594228488 -0.000000000277 -2305.06594228509 -0.000000000214 -2305.06594228513 -0.000000000035 -2305.06594229 10 2.296402673106e+03 -1.097052398676e+04 3.600126856047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 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. (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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-0.00635 -0.00164 0.01229 -0.00097 0.01535 -0.01254 0.00036 0.00141 0.04642 -0.01905 0.02043 -0.02161 0.00543 -0.00386 -0.03602 0.03426 0.00950 0.03398 -0.04272 0.01542 -0.01200 0.01824 -0.00671 0.00253 -0.00814 -0.00142 -0.00034 0.00243 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74387 1.22397 0.97506 1.01036 1.09495 0.90764 1.80251 1.79694 1.78724 0.22715 0.22768 0.22885 0.92228 0.84986 0.72237 0.92529 0.81130 0.65754 0.74387 1.22397 0.97499 1.01062 1.09413 0.90688 1.79246 1.79119 1.80304 0.22830 0.22850 0.22721 0.79040 0.77338 0.92800 0.72537 0.71968 0.94929 0.74387 1.22397 0.97496 1.01078 1.09499 0.90427 1.78517 1.79848 1.80297 0.22910 0.22763 0.22713 0.69521 0.86919 0.92807 0.57799 0.85654 0.94381 1.13230 0.85945 0.94768 0.89694 1.01073 1.19156 1.25255 0.25114 0.42785 0.46544 1.13230 0.85945 0.94759 0.89689 1.15282 1.22151 1.08058 0.39812 0.46099 0.28618 1.17431 0.81383 0.71394 0.70708 0.89283 0.89251 0.84357 0.11790 0.13468 0.10684 1.17435 0.81388 0.74723 0.39579 0.86573 0.89150 0.83701 -0.12800 -0.23065 0.05843 1.17435 0.81391 0.74720 0.41111 0.84259 0.83905 0.91217 -0.03254 -0.00617 -0.26844 1.17437 0.81387 0.75141 0.41811 0.89196 0.88906 0.81117 -0.19736 -0.06954 0.09074 1.17437 0.81387 0.75120 0.42635 0.85665 0.84478 0.88940 -0.01436 0.06481 -0.22341 1.17429 0.81409 0.71939 0.61845 0.91894 0.84943 0.85813 0.15701 0.08550 0.04531 1.17429 0.81408 0.71920 0.62154 0.88892 0.87004 0.86783 0.11870 0.09594 0.07806 1.17435 0.81372 0.74962 0.59159 0.92350 0.89456 0.80463 0.15117 0.15426 0.26219 1.17433 0.81378 0.74728 0.57494 0.85740 0.83284 0.93788 0.17526 0.15575 0.26968 1.17503 0.81347 0.72323 1.00830 0.72495 0.77368 0.82592 0.22024 0.20705 0.17874 1.17439 0.81399 0.75191 0.56851 0.89521 0.90672 0.81029 0.10904 0.20474 0.21559 1.17438 0.81401 0.75115 0.56200 0.85429 0.84581 0.91422 0.17785 0.22505 0.13118 1.17446 0.81384 0.76968 0.39501 0.78703 0.88579 0.85349 0.02598 0.07367 0.14378 1.17445 0.81384 0.76868 0.39648 0.77628 0.80620 0.94609 0.10167 0.12505 0.02274 1.17431 0.81410 0.74274 0.53880 0.91582 0.88320 0.83989 0.17996 0.07433 0.23437 1.17431 0.81410 0.74312 0.54108 0.87234 0.85430 0.91090 0.18241 0.16212 0.14051 1.17428 0.81432 0.72701 0.69082 0.92115 0.92147 0.85295 0.23681 0.22467 0.12807 1.17427 0.81431 0.72554 0.69982 0.88793 0.89224 0.91857 0.16973 0.18501 0.23615 1.17428 0.81432 0.72643 0.69470 0.89229 0.89569 0.90847 0.17807 0.18869 0.22639 1.17428 0.81432 0.72675 0.69208 0.90893 0.90425 0.88416 0.21085 0.19147 0.18623 0.50957 0.21302 0.51479 0.22947 0.51488 0.22613 0.51748 0.22432 0.51490 0.22615 0.51616 0.24235 0.51642 0.25351 0.51354 0.26898 0.51347 0.26973 0.51096 0.25953 0.51117 0.27749 0.51139 0.27662 0.51075 0.26277 0.51095 0.27557 0.51262 0.27291 0.51204 0.28237 0.51095 0.27340 0.51070 0.26337 0.51157 0.27319 0.51104 0.27743 0.51088 0.26081 0.48437 0.15817 0.48443 0.15841 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 Cl Cl Cl O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.085149 0.088717 0.105866 -0.435641 -0.436453 -0.397509 0.574739 0.566779 0.426213 0.416353 -0.240548 -0.248591 -0.519586 -0.539134 -0.650624 -0.450402 -0.449932 0.077270 0.068508 -0.397515 -0.395193 -0.691530 -0.703570 -0.699329 -0.693313 0.277415 0.255734 0.258997 0.258196 0.258958 0.241494 0.230078 0.217486 0.216797 0.229504 0.211339 0.211991 0.226478 0.213478 0.214472 0.205586 0.215651 0.225925 0.215247 0.211532 0.228308 0.357460 0.357152 0.00000 -2.93570886e-01 -3.59591251e-01 -1.52974241e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7462 -0.9140 -3.8882 4.0633 -154.3151 -176.3540 -158.7522 -6.6214 -0.2066 -9.3829 8.8253 -13.2136 4.3882 -6.6214 -0.2066 -9.3829 -89.3478 -199.5006 -154.3055 -10.4426 -38.3170 -121.6406 32.1837 -69.2326 -53.3745 18.2671 -6527.0358 -4861.2586 -2095.3029 -96.5850 72.4435 69.1263 -213.9037 -213.3470 -125.8652 -2040.4328 -1287.6722 -1158.8160 -58.6557 -12.5296 -46.9863 0 -2305.0659423 7.53E-9 2.524E-5 6.5614089,-9.8239552,3.2625463,-4.9228845,-0.1535684,-6.9759521 C01 [X(C20H23Cl3O2)] -0.2935709 -0.3595913 -1.5297424 @ 0.000009810 -0.000025417 -0.000004764 -0.000006425 0.000008185 0.000008213 -0.000025205 -0.000012608 0.000012160 0.000014232 -0.000007513 0.000035188 -0.000018472 0.000009675 0.000004346 -0.000073449 -0.000125110 -0.000073198 0.000010467 0.000084540 0.000003112 0.000015563 0.000034290 0.000070891 0.000076466 -0.000034423 0.000049422 0.000017657 0.000002493 -0.000006797 -0.000041582 0.000038900 -0.000060997 -0.000007841 -0.000008573 0.000000291 -0.000018225 -0.000008899 0.000002765 -0.000015156 0.000011608 -0.000019770 0.000039899 0.000035970 -0.000006259 0.000000494 0.000009902 0.000011970 0.000025119 -0.000000319 -0.000014864 -0.000003879 -0.000005701 -0.000054341 0.000010406 -0.000016718 0.000014097 -0.000004241 -0.000001520 0.000016725 -0.000006693 0.000009134 -0.000011148 0.000015319 -0.000005525 0.000055861 -0.000023508 -0.000019761 -0.000027371 0.000008148 0.000010229 -0.000001286 0.000017593 0.000014591 0.000017187 -0.000002433 -0.000000577 0.000013812 -0.000018391 0.000003834 -0.000005305 -0.000001543 0.000000011 -0.000008520 0.000026610 0.000024215 -0.000040365 -0.000012548 0.000006545 0.000016874 0.000003488 -0.000003864 -0.000004818 -0.000000754 -0.000002192 -0.000000473 -0.000000296 -0.000007163 -0.000000557 -0.000003624 0.000002034 0.000003729 0.000004010 -0.000002500 0.000000670 0.000004793 -0.000005321 -0.000008894 -0.000017845 -0.000039223 -0.000048072 0.000005819 -0.000006637 -0.000000369 -0.000001939 0.000002298 0.000002981 0.000003921 0.000029166 0.000072232 -0.000003533 -0.000006387 -0.000006018 0.000005592 0.000008709 -0.000001261 -0.000001290 0.000002583 -0.000000038 -0.000002147 -0.000004602 -0.000000001 -0.000009065 -0.000000521 -0.000005984 -0.000008583 -0.000004733 -0.000000794 0.000008658 -0.000003943 -0.000004446 0.000004601 0.000010838 0.000004183 378.5717999999997 AuxInfo=1/0/N:22,23,24,25,16,17,20,21,13,14,11,12,7,8,9,10,18,19,6,15,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48ClClClOOCC3C3C3C3CCC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s9;s10;s7s9;s8s10;s1s2s3s6;s7;s8;s4s9;s5s10;s16s18;s17s19;s11;s11;s12;s12;s6;s11;s12;s13;s14;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000210559 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H23Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.5717999999997 0 1 AuxInfo=1/0/N:22,23,24,25,16,17,20,21,13,14,11,12,7,8,9,10,18,19,6,15,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48ClClClOOCC3C3C3C3CCC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s9;s10;s7s9;s8s10;s1s2s3s6;s7;s8;s4s9;s5s10;s16s18;s17s19;s11;s11;s12;s12;s6;s11;s12;s13;s14;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31909.inp" -scrdir="/scratch/" chk=000210559-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210559 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000059 0.098607 0.024843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.744841e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2768.9285276264 320 728 320 105 105 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.5717999999997 AuxInfo=1/0/N:22,23,24,25,16,17,20,21,13,14,11,12,7,8,9,10,18,19,6,15,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48ClClClOOCC3C3C3C3CCC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s9;s10;s7s9;s8s10;s1s2s3s6;s7;s8;s4s9;s5s10;s16s18;s17s19;s11;s11;s12;s12;s6;s11;s12;s13;s14;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006843 0.000000 3.031394 3.012985 0.000000 6.501365 6.561481 8.373785 0.000000 7.092333 8.412245 6.426985 9.518905 0.000000 2.889984 2.821999 2.828469 5.780199 5.781937 0.000000 3.285603 3.278446 4.240899 4.241445 6.493552 1.538801 0.000000 3.550948 4.235882 3.151694 6.530477 4.248086 1.536644 2.562970 0.000000 4.486586 5.279437 6.426541 2.417748 7.409951 3.896359 2.481616 4.415716 0.000000 4.716592 6.401675 4.582769 7.976211 2.418684 3.916900 4.655076 2.483144 5.658312 0.000000 5.235003 6.574376 7.494661 2.859513 7.753627 5.149805 3.884161 5.403817 1.530295 6.071209 0.000000 5.261421 7.437889 5.502028 8.810026 2.862733 5.179897 5.814384 3.883253 6.439570 1.530392 6.536657 0.000000 3.399934 4.346588 5.077897 3.697637 6.384594 2.584894 1.416013 3.059923 1.412468 4.474820 2.567420 5.377975 0.000000 3.413286 5.025673 3.526359 7.036154 3.701973 2.616003 3.415663 1.416239 4.702776 1.414283 5.338120 2.565262 3.384558 0.000000 1.871880 1.881572 1.872468 6.551870 6.660909 1.558217 2.579939 2.613371 4.689996 4.559222 5.835490 5.562141 3.429513 3.189299 0.000000 4.338586 3.395795 5.091346 3.744792 7.615195 2.553947 1.415779 3.737569 2.852588 5.966260 4.382765 7.189773 2.432671 4.770013 3.445052 0.000000 4.943174 5.154753 4.004059 7.077583 3.745285 2.520403 3.392310 1.416435 5.187709 2.846974 6.200992 4.377333 3.989657 2.429564 3.770499 4.250993 0.000000 5.283431 5.316644 6.986423 1.410724 8.405406 4.369756 2.831094 5.166916 1.421531 6.769540 2.571863 7.699692 2.421280 5.748521 5.185685 2.443449 5.767913 0.000000 5.824084 7.016975 5.189394 8.406594 1.411282 4.370818 5.131839 2.837170 6.259966 1.420091 6.778136 2.571566 5.135552 2.424741 5.286261 6.270037 2.442846 7.214067 0.000000 5.232735 4.501923 6.425351 2.466174 8.496598 3.855512 2.451960 4.899674 2.471117 6.902952 3.876876 8.025969 2.804475 5.781273 4.686436 1.408718 5.376995 1.414822 7.220124 0.000000 5.921859 6.491419 4.950710 8.001448 2.467382 3.832846 4.620113 2.455753 6.059498 2.467208 6.841329 3.874682 4.939117 2.804729 4.973521 5.537769 1.408234 6.772888 1.414632 6.548725 0.000000 4.816137 6.578869 7.502346 3.811251 8.389662 5.588026 4.494208 5.930974 2.532892 6.446820 1.553896 6.668626 3.207337 5.641263 5.876226 5.123488 6.971985 3.550003 7.406770 4.745352 7.644270 0.000000 5.781478 7.400796 7.763834 4.065326 6.754404 5.466803 4.448731 5.276881 2.557127 5.374245 1.550734 5.694765 3.100682 4.989182 6.327355 5.180678 5.902451 3.713405 5.984113 4.887949 6.231636 2.558065 0.000000 5.206579 7.693132 6.250885 8.126213 3.993605 5.519736 5.777320 4.454797 5.804264 2.548315 5.574212 1.552311 4.988848 3.125994 5.898800 7.149133 5.154809 7.173078 3.662885 7.756075 4.841739 5.566173 4.651840 0.000000 5.132418 7.418208 5.133874 9.751757 3.905092 5.601172 6.463128 4.478015 7.336337 2.541822 7.501267 1.552635 6.174060 3.168127 5.572389 7.856907 5.137388 8.580361 3.608388 8.810828 4.792367 7.382044 6.859822 2.557092 0.000000 3.780410 2.782896 2.966729 6.185166 6.159265 1.108510 2.138951 2.128297 4.604097 4.598622 5.974510 5.974933 3.431325 3.439684 2.091349 2.585104 2.540557 4.796560 4.773037 3.983108 3.941144 6.529955 6.320065 6.469140 6.375517 0.000000 6.203603 7.282445 8.452343 2.316298 8.639018 6.003967 4.618879 6.339381 2.138871 7.086231 1.104550 7.573660 3.439468 6.377084 6.733257 4.832389 7.032607 2.607919 7.698735 4.019414 7.678994 2.162835 2.163365 6.584957 8.584438 6.730423 0.000000 6.347242 8.407329 6.370824 9.537213 2.310788 6.030148 6.660739 4.621739 7.227248 2.138948 7.264106 1.104335 6.227362 3.441707 6.532726 7.992986 4.828555 8.468565 2.603678 8.805828 4.016173 7.505595 6.254485 2.163435 2.164235 6.735987 8.250427 0.000000 3.126054 4.769077 4.907438 4.570495 5.709132 2.786417 2.170733 2.807017 2.156784 3.666095 2.748938 4.391171 1.094101 2.669094 3.481993 3.423673 3.875495 3.410149 4.523581 3.898403 4.615944 3.136115 2.872087 3.918133 5.192607 3.799988 3.793362 5.274663 0.000000 2.608751 4.794665 3.452783 6.959962 4.570583 2.847044 3.505284 2.174183 4.572245 2.155486 5.085464 2.739321 3.290343 1.094243 2.962258 4.909948 3.423798 5.707167 3.410652 5.851511 3.898777 5.092046 4.892735 2.950263 3.024004 3.835188 6.171767 3.791067 2.444478 0.000000 4.763618 3.098336 4.941758 4.630620 7.977913 2.751494 2.181122 4.030662 3.948000 6.435035 5.478149 7.750714 3.431008 5.235694 3.514600 1.095447 4.368700 3.433474 6.618886 2.168705 5.725108 6.179798 6.243741 7.888967 8.320741 2.340941 5.904944 8.534327 4.336127 5.453922 0.000000 5.450412 5.046027 4.303633 7.020058 4.630771 2.696438 3.461173 2.180767 5.416035 3.943291 6.591650 5.473663 4.326462 3.428728 4.012105 3.964135 1.096361 5.729479 3.432822 5.108091 2.167517 7.465555 6.440944 6.216002 6.197664 2.274217 7.317875 5.901731 4.472568 4.338137 3.857883 0.000000 6.156345 5.013388 7.188330 2.718016 9.419987 4.728872 3.445309 5.832649 3.463714 7.920557 4.755143 9.087528 3.902509 6.804814 5.501908 2.175658 6.185749 2.184360 8.152699 1.098050 7.373969 5.621628 5.808928 8.845164 9.868537 4.664555 4.703417 9.847687 4.996389 6.906594 2.495564 5.765562 0.000000 6.965155 7.280873 5.787684 8.603218 2.720220 4.694742 5.424089 3.447914 6.836457 3.460752 7.634425 4.754833 5.810000 3.902806 5.891375 6.168459 2.174894 7.429339 2.184585 7.133220 1.098082 8.553609 6.972041 5.753017 5.684569 4.610238 8.393420 4.701474 5.581768 4.996826 6.257369 2.492673 7.862953 0.000000 4.851816 6.309753 7.633167 3.567212 9.242127 5.788317 4.624046 6.389764 2.777793 7.204343 2.206787 7.511900 3.543189 6.248555 5.916518 5.033163 7.477259 3.430583 8.171758 4.538270 8.297318 1.104700 3.524448 6.494569 8.110457 6.660010 2.508492 8.407481 3.711313 5.650086 6.033453 7.866814 5.296316 9.209804 0.000000 5.721713 7.652140 8.452201 4.489630 8.877710 6.611606 5.554348 6.825079 3.496417 7.042794 2.200196 7.069667 4.220160 6.394080 6.894638 6.193890 7.834317 4.466810 8.019637 5.744176 8.380980 1.106030 2.787029 5.798603 7.804321 7.576315 2.510580 7.834713 4.025342 5.825507 7.261144 8.385824 6.575255 9.276433 1.791667 0.000000 3.952576 6.088610 6.690029 4.588939 7.757659 5.055327 4.215499 5.306663 2.814017 5.676483 2.207317 5.811958 2.969592 4.853632 5.190038 5.093756 6.461999 4.021337 6.762547 5.020029 7.109130 1.106483 2.841258 4.746118 6.395285 6.080483 3.094440 6.714449 2.600000 4.179036 6.100035 7.059868 5.992955 8.087587 1.787097 1.790135 0.000000 6.383207 7.688462 8.037587 4.025161 6.528522 5.556765 4.522719 5.284462 2.804080 5.462624 2.205651 5.955918 3.353182 5.180348 6.637552 5.112214 5.652855 3.709116 5.811988 4.778481 5.906880 3.526659 1.104921 5.093303 7.254815 6.274256 2.524803 6.392037 3.298809 5.309950 6.123843 6.091153 5.623182 6.508787 4.381933 3.805875 3.855779 0.000000 6.576900 8.379931 8.704525 4.686483 7.369326 6.520336 5.522369 6.279253 3.510111 6.099210 2.192908 6.188519 4.146209 5.848365 7.298699 6.238451 6.909320 4.585351 6.744915 5.852436 7.127160 2.797755 1.105898 4.960249 7.344191 7.403602 2.491321 6.673091 3.838943 5.677655 7.312986 7.493227 6.722271 7.849706 3.801925 2.570304 3.192480 1.791122 0.000000 5.148541 7.038207 7.023456 4.834877 5.873214 4.952717 4.204660 4.563179 2.867170 4.373965 2.213752 4.607215 2.885509 4.064182 5.748459 5.194683 5.269464 4.204265 5.105074 5.198520 5.514824 2.831549 1.106380 3.562342 5.757432 5.884664 3.100572 5.206538 2.289989 3.940635 6.209597 5.953449 6.213761 6.337723 3.858319 3.146742 2.666867 1.787076 1.784522 0.000000 4.281561 6.928768 5.743433 7.502487 4.770366 5.001113 5.173504 4.195896 5.152691 2.849718 4.943783 2.210855 4.333225 2.898083 5.208816 6.553222 5.155662 6.537267 4.151500 7.137572 5.144023 4.734725 4.280236 1.106616 2.828780 6.033537 6.000389 3.097988 3.239181 2.373600 7.325236 6.168366 8.235532 6.150808 5.589563 5.036088 3.817216 4.899146 4.645773 3.197854 0.000000 5.972950 8.615630 7.089136 8.981120 4.632478 6.569185 6.824011 5.524901 6.705469 3.505097 6.305046 2.195867 5.977664 4.161763 6.831199 8.197299 6.217145 8.103004 4.548941 8.761045 5.817501 6.137579 5.337380 1.105751 2.794707 7.531366 7.278551 2.497480 4.894571 3.888410 8.954391 7.289725 9.853450 6.679673 7.081502 6.203537 5.313393 5.847523 5.448017 4.297889 1.785202 0.000000 5.696972 7.995266 6.803734 7.619358 3.888481 5.627112 5.669756 4.546572 5.411904 2.794227 5.076308 2.207482 4.767433 3.408105 6.257640 6.961633 5.078768 6.760379 3.620336 7.433607 4.700374 5.307470 3.937097 1.105334 3.526122 6.542068 6.007270 2.521110 3.771264 3.440361 7.762448 6.086109 8.500259 5.523094 6.315839 5.488886 4.665198 4.243753 4.207764 2.908249 1.790052 1.790830 0.000000 4.179856 6.594329 4.427556 9.291442 4.680439 5.075696 5.942079 4.201366 6.881863 2.828760 7.111984 2.208831 5.692565 2.928041 4.804455 7.331299 5.115766 8.099894 4.084501 8.299207 5.075198 6.846050 6.686188 2.838866 1.106080 5.908302 8.214034 3.096924 4.741237 2.456225 7.787896 6.126589 9.351841 6.063621 7.468245 7.333455 5.804568 7.187862 7.216872 5.609611 2.661964 3.182045 3.857094 0.000000 5.893537 8.359220 6.113721 10.473570 4.567918 6.631724 7.409158 5.540621 8.065976 3.501879 8.058027 2.197655 6.993840 4.189301 6.540118 8.817471 6.204019 9.369565 4.511797 9.704350 5.781893 7.817084 7.344366 2.786767 1.106056 7.445987 9.127080 2.507864 5.960089 3.935298 9.332653 7.275398 10.778864 6.628423 8.581082 8.105785 6.820115 7.807630 7.685116 6.241174 3.150798 2.567529 3.803057 1.788319 0.000000 5.597603 7.556028 4.968406 10.398264 3.727591 5.780287 6.837127 4.600258 7.999361 2.790846 8.313605 2.206034 6.751660 3.487385 5.740612 8.181004 5.060644 9.162137 3.529154 9.245811 4.620401 8.284390 7.691975 3.524402 1.104647 6.399698 9.394178 2.513083 5.853701 3.562531 8.516910 6.066863 10.266115 5.405918 8.974635 8.776658 7.307733 7.990940 8.249772 6.603230 3.853582 3.802103 4.382551 1.786741 1.791352 0.000000 7.091713 6.754572 8.792391 0.989121 10.194736 6.212464 4.697107 7.077118 3.255548 8.702371 3.845191 9.623667 4.406303 7.722239 6.976987 3.914613 7.538587 1.987439 9.055542 2.514949 8.525650 4.744266 5.020572 9.018718 10.548237 6.466309 3.278359 10.348502 5.364535 7.691782 4.626317 7.345414 2.340426 9.061158 4.385745 5.424407 5.503136 4.889952 5.645478 5.779343 8.398232 9.903146 8.518726 10.071431 11.312390 11.142622 0.000000 7.808490 8.857429 6.925684 9.874491 0.989060 6.203331 6.908552 4.703411 7.892985 3.255504 8.309675 3.848171 6.905623 4.409993 7.191961 7.911212 3.915527 8.778912 1.987610 8.786793 2.516413 9.071411 7.305934 4.940651 4.847067 6.430498 9.133740 3.273659 6.342376 5.364841 8.195974 4.626464 9.643332 2.343209 9.908997 9.583641 8.505821 6.947692 7.946800 6.510636 5.705051 5.583486 4.736009 5.606267 5.513302 4.564005 10.491400 0.000000 C20H23Cl3O2 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 0 378.5717999999997 AuxInfo=1/0/N:22,23,24,25,16,17,20,21,13,14,11,12,7,8,9,10,18,19,6,15,1,2,3,4,5/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48ClClClOOCC3C3C3C3CCC3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s9;s10;s7s9;s8s10;s1s2s3s6;s7;s8;s4s9;s5s10;s16s18;s17s19;s11;s11;s12;s12;s6;s11;s12;s13;s14;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1965787 0.1430140 0.1096061 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= 21736 NPrTT= 106621 LenC2= 18538 LenP2D= 55409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.20D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 310 310 310 310 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2304.56536915918 -2302.82366068663 1.741708472548 -2304.52302352845 -1.699362841816 -2305.01767818020 -0.494654651748 -2305.01708163127 0.000596548930 -2305.06388631933 -0.046804688066 -2305.06535398622 -0.001467666885 -2305.06550010003 -0.000146113815 -2305.06552437479 -0.000024274756 -2305.06552648249 -0.000002107700 -2305.06591775965 -0.000391277165 -2305.06592339555 -0.000005635899 -2305.06592035161 0.000003043939 -2305.06592737505 -0.000007023431 -2305.06592763776 -0.000000262718 -2305.06592766285 -0.000000025092 -2305.06592766302 -0.000000000166 -2305.06592766295 0.000000000070 -2305.06592766319 -0.000000000239 -2305.06592766 19 2.296402935978e+03 -1.097052426323e+04 3.600126871963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523292 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 5.28D+02 7.27D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.21D+02 2.23D+00. 144 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 5.71D-01 1.29D-01. 144 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 4.86D-04 2.02D-03. 94 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 1.04D-07 2.82D-05. 11 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 5.82D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 2.86D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 684 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.088 10.429 245.156 7.745 23.796 223.724 531.494 31.483 441.501 20.334 70.543 425.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9720.300S 2017-11-10T19:04:34.000+01:00 -100.71839 -100.71428 -100.71394 -18.79661 -18.79629 -10.07663 -9.96937 -9.96915 -9.95157 -9.92106 -9.91931 -9.91350 -9.91239 -9.91237 -9.91218 -9.91182 -9.91134 -9.90449 -9.90415 -9.90191 -9.90106 -9.88044 -9.87815 -9.87754 -9.87739 -9.19729 -9.19304 -9.19279 -7.02361 -7.01952 -7.01922 -7.00921 -7.00885 -7.00493 -7.00459 -7.00453 -7.00442 -0.97341 -0.97304 -0.85268 -0.79126 -0.78184 -0.75718 -0.75335 -0.73891 -0.72412 -0.71368 -0.67359 -0.66678 -0.66364 -0.64249 -0.60856 -0.60735 -0.58014 -0.57493 -0.56065 -0.55328 -0.52861 -0.50765 -0.50455 -0.49185 -0.49056 -0.45371 -0.44756 -0.43935 -0.42520 -0.41669 -0.40621 -0.39978 -0.39600 -0.39294 -0.38331 -0.38074 -0.37636 -0.37573 -0.37126 -0.36903 -0.34904 -0.34485 -0.34243 -0.34096 -0.33446 -0.33213 -0.33053 -0.32035 -0.31848 -0.31802 -0.30211 -0.29789 -0.29520 -0.29403 -0.29027 -0.28766 -0.28570 -0.28266 -0.28068 -0.27406 -0.27278 -0.26985 -0.26680 -0.25942 -0.22446 -0.22187 -0.20281 -0.19173 -0.08901 -0.04982 -0.04461 -0.04156 -0.03864 -0.03089 -0.01830 0.02748 0.02823 0.06717 0.08135 0.08665 0.08840 0.09394 0.09890 0.10928 0.11285 0.12110 0.12354 0.12758 0.13503 0.13711 0.14483 0.14660 0.14903 0.15459 0.15838 0.16300 0.17333 0.17827 0.18080 0.18586 0.18681 0.19170 0.19212 0.19547 0.19786 0.19957 0.20308 0.21591 0.21871 0.22214 0.22712 0.23051 0.24090 0.24601 0.25133 0.25617 0.26059 0.26923 0.27403 0.27913 0.28493 0.29102 0.29824 0.30603 0.31269 0.31896 0.32188 0.32377 0.32480 0.33301 0.33495 0.33863 0.34370 0.35199 0.35443 0.35973 0.36379 0.36771 0.37257 0.38137 0.38582 0.39528 0.39734 0.39849 0.40374 0.40591 0.41260 0.42297 0.42521 0.42694 0.43122 0.43808 0.44681 0.45105 0.45732 0.46227 0.46659 0.47639 0.47990 0.48881 0.49882 0.50716 0.52172 0.53257 0.53963 0.54460 0.56495 0.56892 0.57590 0.57821 0.58502 0.60290 0.61559 0.62060 0.63018 0.63330 0.64038 0.64671 0.65047 0.67823 0.68278 0.69963 0.70525 0.71420 0.72458 0.73033 0.74420 0.74869 0.75081 0.75926 0.77261 0.78058 0.78702 0.79693 0.81152 0.83218 0.84398 0.86468 0.87422 0.90349 0.90713 0.91614 0.91675 0.93114 0.94826 0.95011 0.96357 0.96994 0.97928 0.98614 0.99497 1.00299 1.02492 1.03414 1.04438 1.06340 1.07520 1.08582 1.08700 1.11124 1.11946 1.12411 1.13216 1.13617 1.14019 1.15025 1.15693 1.16788 1.18166 1.19167 1.21369 1.21786 1.22477 1.25227 1.26139 1.26775 1.28978 1.35599 1.38015 1.39893 1.42699 1.46235 1.54714 1.55925 1.72391 1.72879 5.86810 5.87120 5.88308 5.89992 5.91345 5.91665 5.93326 5.93931 5.94853 8.63281 8.75745 8.79346 22.29810 22.37774 22.45582 22.55605 22.56285 22.57392 22.58069 22.60378 22.62321 22.62950 22.63636 22.68325 22.68581 22.69445 22.70407 22.71076 22.73249 22.73758 22.80544 22.82645 41.51734 41.51837 217.51666 217.64444 217.68142 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 Cl Cl Cl O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.085177 0.088789 0.105810 -0.435658 -0.436438 -0.397713 0.574482 0.566946 0.426340 0.416420 -0.240443 -0.248241 -0.519473 -0.539090 -0.650521 -0.450284 -0.450120 0.077229 0.068260 -0.397506 -0.395054 -0.691720 -0.703609 -0.699539 -0.693436 0.277435 0.255723 0.258957 0.258197 0.258985 0.241462 0.230122 0.217476 0.216769 0.229529 0.211365 0.212029 0.226477 0.213482 0.214483 0.205600 0.215678 0.225929 0.215245 0.211518 0.228321 0.357457 0.357157 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 Cl Cl Cl O O C C C C C C C C C C C C C C C C C C C C 0.085177 0.088789 0.105810 -0.078201 -0.079282 -0.120278 0.574482 0.566946 0.426340 0.416420 0.015280 0.010716 -0.261276 -0.280105 -0.650521 -0.208822 -0.219998 0.077229 0.068260 -0.180030 -0.178285 -0.038798 -0.049167 -0.052332 -0.038353 0.00000 2.98516187e-01 -5.32158165e-01 1.47742357e+00 3.01088219e+02 1.04288309e+01 2.45155760e+02 7.74528108e+00 2.37956775e+01 2.23723553e+02 -35.3108 -5.3644 -4.8448 -0.0016 -0.0009 0.0015 4.2636 6.9252 17.4572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.9031 -3.4500 17.0261 26.4415 32.8676 47.0065 58.7060 75.1743 112.1963 115.3749 118.3979 144.7239 152.8013 166.4114 192.2435 199.7458 211.0087 218.0227 222.3098 239.1483 246.7602 249.0091 262.5163 276.1901 280.1906 295.6059 303.0812 320.3823 345.9089 352.9773 361.0463 367.3455 382.0382 397.4582 401.7390 475.6854 477.7304 502.9138 505.0977 508.8220 520.5743 553.7862 566.1599 594.4691 614.6345 636.4711 689.8775 691.4078 731.8600 732.9423 748.1548 755.7213 789.1398 798.3755 803.8845 811.2293 866.5835 876.6305 907.0625 916.8253 920.1568 921.5875 926.3902 928.9095 937.3444 949.3496 954.6608 956.1807 1008.4839 1066.2037 1068.1043 1086.7469 1090.1501 1111.6580 1116.2211 1139.0624 1142.1887 1157.7038 1166.8381 1176.6911 1182.1276 1214.2816 1219.1718 1244.8106 1248.8395 1252.9919 1286.3316 1301.0144 1320.3682 1321.6565 1324.1516 1350.7170 1352.9197 1375.2860 1377.0716 1392.4674 1393.8314 1399.2636 1402.4972 1428.7848 1431.4155 1465.2824 1466.2016 1467.0916 1468.6737 1479.2989 1480.7643 1483.3265 1484.0367 1493.7653 1495.8172 1602.4247 1603.6449 1613.5117 1616.0856 2971.2991 2971.3661 2974.2446 2975.8629 2997.9932 3027.8780 3030.9047 3063.1777 3063.4725 3073.8831 3074.0407 3075.0667 3076.8741 3081.1046 3081.7603 3108.8870 3110.1265 3137.2545 3144.8107 3152.0600 3153.5229 3582.4381 3583.8448 2.5483 2.6768 4.2403 4.5541 5.9059 12.2104 9.8734 5.9042 3.6483 3.7901 3.3217 6.7048 6.1676 7.3630 10.7028 1.2029 3.4287 3.2660 1.1811 1.2716 1.3394 2.3035 5.0823 12.5750 4.7228 3.3635 4.2961 4.3061 5.1193 1.2273 1.4171 2.2165 6.0636 2.9217 2.8504 3.1577 3.1695 4.7547 4.1424 4.3120 3.8721 3.8080 3.8348 5.3164 5.3352 5.0731 8.4715 5.0623 4.4160 4.1319 3.6398 3.7642 2.1731 4.1926 1.7661 2.6707 3.0412 2.7538 1.6444 1.3380 1.3659 1.2061 1.6876 1.9363 1.4910 2.4978 1.4127 1.4279 5.7039 2.4288 2.3546 1.5912 1.6455 2.6760 2.6770 1.6904 1.6812 1.6757 1.3249 1.4638 1.7735 1.6153 1.6597 1.7615 3.1632 2.3618 1.3775 1.7829 1.6532 1.2992 1.3229 1.5150 1.4940 1.1960 1.1963 1.6855 1.3639 2.1539 2.9029 2.7950 2.5979 1.0473 1.0470 1.0481 1.0560 1.0535 1.0656 1.1501 1.1541 2.1738 2.3756 6.5778 6.6183 6.3860 6.3881 1.0349 1.0349 1.0354 1.0353 1.0821 1.0854 1.0859 1.0999 1.0999 1.0982 1.0991 1.0992 1.1004 1.0993 1.0992 1.0876 1.0884 1.0961 1.0950 1.0905 1.0900 1.0660 1.0660 0.0018 0.0000 0.0007 0.0019 0.0038 0.0159 0.0200 0.0197 0.0271 0.0297 0.0274 0.0827 0.0848 0.1201 0.2331 0.0283 0.0899 0.0915 0.0344 0.0428 0.0481 0.0842 0.2064 0.5652 0.2185 0.1732 0.2325 0.2604 0.3609 0.0901 0.1088 0.1762 0.5214 0.2719 0.2710 0.4210 0.4262 0.7085 0.6227 0.6578 0.6183 0.6881 0.7242 1.1070 1.1875 1.2108 2.3755 1.4258 1.3936 1.3078 1.2004 1.2666 0.7973 1.5745 0.6724 1.0355 1.3456 1.2468 0.7971 0.6626 0.6814 0.6036 0.8533 0.9844 0.7718 1.3264 0.7586 0.7692 3.4179 1.6268 1.5827 1.1072 1.1522 1.9484 1.9652 1.2922 1.2923 1.3232 1.0628 1.1941 1.4602 1.4033 1.4535 1.6082 2.9066 2.1847 1.3429 1.7780 1.6981 1.3371 1.3666 1.6285 1.6112 1.3328 1.3366 1.9255 1.5612 2.4847 3.3643 3.3618 3.1362 1.3248 1.3261 1.3291 1.3420 1.3583 1.3767 1.4909 1.4975 2.8578 3.1317 9.9515 10.0280 9.7955 9.8299 5.3832 5.3836 5.3966 5.4021 5.7306 5.8629 5.8772 6.0807 6.0819 6.1138 6.1192 6.1240 6.1378 6.1486 6.1508 6.1935 6.2032 6.3563 6.3804 6.3839 6.3867 8.0603 8.0667 0.0343 0.0298 0.2042 0.2078 0.3610 0.0267 0.0705 0.3165 1.5755 0.9073 1.6079 0.4590 0.3686 0.3009 0.4977 0.0405 0.9902 2.0793 0.0810 0.9065 0.5888 3.1085 0.7291 0.4289 0.6997 1.0149 2.9478 1.0072 11.3180 86.6092 107.7433 44.8552 1.4811 3.0557 3.8404 7.5544 4.2879 21.6351 18.7322 26.4561 18.2314 11.4728 18.5838 33.4268 63.9043 11.9006 87.5584 63.7539 7.3153 11.8237 0.9078 16.9472 5.9943 30.7456 37.4816 81.1285 4.5672 2.0689 5.3054 7.7238 1.7402 2.8621 9.6774 18.1292 3.8684 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