Gaussian 09 GINC-KIMIK2104 CBGUSER 000147063 EM64L-G09RevD.01 20-Jul-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 455.0961699999998 0 1 AuxInfo=1/0/N:18,12,11,23,25,13,22,19,15,20,24,17,10,26,14,21,16,1,9,8,7,2,5,6,3,4/CRV:4.3,5.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,24.1,26.1/rA:47IO1OO1OO1ONNCCCCC3CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s2s8;s9s14;s3s4s10;s9;s15;s17;s19;s5s6s17;s20;s20;s1s22;s23;s7s24s25;s10;s11;s11;s12;s12;s13;s13;s15;s9;s17;s18;s18;s18;s19;s19;s3;s22;s23;s25;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17239.inp" -scrdir="/scratch/" chk=000147063.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 000147063 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 47 127 16 16 16 16 16 16 14 14 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 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 17 17 17 18 18 18 19 19 19 20 20 22 22 23 23 24 25 25 24 14 16 42 16 21 46 21 26 47 10 13 14 15 17 35 11 16 27 12 28 29 13 30 31 32 33 15 18 34 19 21 36 37 38 39 20 40 41 22 23 24 43 25 44 26 26 45 2.0899 1.2322 1.3554 0.9809 1.2221 1.3585 0.9809 1.2246 1.3635 0.9728 1.4571 1.4607 1.3861 1.453 1.458 1.0197 1.5243 1.4991 1.0953 1.5269 1.0942 1.0968 1.5213 1.0936 1.0964 1.0948 1.0921 1.5078 1.5155 1.0918 1.5367 1.5189 1.0946 1.0968 1.0956 1.0946 1.5114 1.0994 1.0985 1.385 1.3851 1.395 1.0871 1.3948 1.0861 1.3949 1.3949 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 21 26 10 10 13 15 15 17 8 8 8 11 11 16 10 10 10 12 12 28 11 11 11 13 13 30 8 8 8 12 12 32 2 2 8 9 9 9 14 14 18 3 3 4 9 9 9 19 19 21 15 15 15 37 37 38 17 17 17 20 20 40 19 19 22 5 5 6 20 20 24 20 20 25 1 1 22 23 23 26 7 7 24 3 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 42 46 47 13 14 14 17 35 35 11 16 27 16 27 27 12 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 8 15 15 14 18 34 18 34 34 4 10 10 19 21 36 21 36 36 37 38 39 38 39 39 20 40 41 40 41 41 22 23 23 6 17 17 24 43 43 25 44 44 22 26 26 26 45 45 24 25 25 111.9304 111.8796 108.1848 111.1448 122.4976 125.9409 111.0972 110.3395 110.4229 104.7184 107.144 109.5816 111.7979 113.29 109.9904 103.4397 113.7468 109.7408 112.2235 109.238 108.3318 103.2817 112.8868 109.9042 112.6049 110.1115 108.0044 104.8674 108.3198 111.522 110.3979 112.2985 109.3075 124.1311 120.343 115.524 106.872 111.0779 110.2538 109.9813 112.0948 106.6171 124.2667 110.681 125.0521 109.7685 106.6194 112.9283 112.0992 107.0125 108.4901 111.4207 111.0655 111.8102 107.7979 106.7503 107.7766 112.8652 109.9768 111.1638 107.7289 109.4915 105.2827 119.3289 119.2345 121.4366 122.767 112.3602 124.8527 119.2831 119.9728 120.744 119.2769 121.2583 119.4646 118.4968 121.5042 119.9989 120.008 119.58 120.4119 121.8441 118.1594 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 46 46 47 47 13 13 13 14 14 14 10 10 10 14 14 14 10 10 13 13 17 17 17 35 35 35 15 15 15 35 35 35 8 8 8 16 16 16 27 27 27 8 8 11 11 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 2 2 2 8 8 8 9 9 9 14 14 14 34 34 34 9 9 9 21 21 21 36 36 36 9 9 19 19 36 36 17 17 40 40 41 41 19 19 23 23 19 19 22 22 20 20 43 43 20 20 44 44 1 1 22 22 23 23 45 45 3 3 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 16 16 21 21 26 26 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 10 6 17 24 25 11 16 27 11 16 27 12 32 33 12 32 33 2 15 2 15 14 18 34 14 18 34 19 21 36 19 21 36 12 28 29 12 28 29 12 28 29 3 4 3 4 3 4 13 30 31 13 30 31 13 30 31 8 32 33 8 32 33 8 32 33 9 18 34 9 18 34 37 38 39 37 38 39 37 38 39 20 40 41 20 40 41 20 40 41 5 6 5 6 5 6 22 23 22 23 22 23 24 43 24 43 25 44 25 44 1 26 1 26 26 45 26 45 7 25 7 25 7 24 7 24 0.0296 179.9072 -0.4105 -178.849 -0.0124 179.9997 -11.2564 107.6133 -133.082 161.7382 -79.3922 39.9125 -11.1954 106.6936 -132.9773 176.104 -66.007 54.3221 8.0777 -172.4176 -179.9991 -0.4944 -59.5471 -179.5196 62.5176 177.6394 57.6669 -60.2959 177.7035 -60.6636 58.3893 -59.5311 62.1018 -178.8453 28.9362 150.9397 -87.5304 -86.741 35.2625 156.7923 148.299 -89.6975 31.8323 150.3404 -29.7832 -95.4719 84.4045 31.2991 -148.8245 -35.509 -157.402 81.9563 -158.5263 79.5807 -41.061 81.3123 -40.5807 -161.2223 28.8729 -87.594 150.1456 150.9551 34.4881 -87.7722 -88.4468 155.0863 32.8259 -31.5374 89.1371 -152.4375 148.9377 -90.3878 28.0376 57.983 -62.2134 177.3532 -60.1233 179.6803 59.2469 178.1284 57.932 -62.5014 -159.774 -39.447 76.7509 81.9347 -157.7383 -41.5404 -36.8937 83.4333 -160.3688 116.571 -61.829 -123.2867 58.3133 -5.3335 176.2664 -89.9997 90.0118 148.3941 -31.5944 34.3962 -145.5924 179.9956 -0.0346 -0.0161 179.9537 179.9865 -0.1974 -0.0018 179.8143 -179.9577 0.0239 0.0728 -179.9456 0.0118 179.9538 -179.8077 0.1343 -0.0208 179.9669 179.9981 -0.0142 179.9843 -0.0039 0.0428 -179.9454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 282 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 47 47 47 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= 19503 NPrTT= 98940 LenC2= 16609 LenP2D= 51378. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 303 RedAO= T EigKep= 5.62D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00289 0.00532 0.00561 0.00607 0.00643 0.00744 0.00764 0.00835 0.00931 0.00991 0.01580 0.01623 0.02042 0.02153 0.02157 0.02159 0.02169 0.02176 0.02185 0.02203 0.02224 0.02257 0.02271 0.02299 0.02740 0.03097 0.03325 0.03972 0.04123 0.04290 0.04683 0.04850 0.04950 0.05165 0.05264 0.05391 0.05445 0.05551 0.05641 0.05680 0.05829 0.05968 0.06223 0.06501 0.06609 0.06838 0.06883 0.06960 0.07046 0.08381 0.09089 0.09382 0.10728 0.12856 0.13737 0.13870 0.14246 0.15505 0.15943 0.15980 0.16001 0.16002 0.16007 0.16034 0.16082 0.16453 0.17142 0.17669 0.18196 0.18581 0.19621 0.21497 0.21901 0.22345 0.23394 0.23597 0.23905 0.24513 0.24711 0.24868 0.24979 0.24991 0.25027 0.25216 0.25424 0.26098 0.26897 0.27833 0.28672 0.28961 0.29676 0.30574 0.30801 0.31896 0.32191 0.32961 0.33762 0.33933 0.34040 0.34058 0.34102 0.34177 0.34220 0.34241 0.34312 0.34347 0.34360 0.34395 0.34555 0.34671 0.35154 0.35190 0.35257 0.35754 0.36284 0.37649 0.41699 0.42490 0.43585 0.44195 0.46099 0.46426 0.47839 0.48204 0.48299 0.50451 0.51233 0.51737 0.52465 0.53073 0.53281 0.86913 0.92383 0.94007 RFO step: Lambda=-7.60639619D-08. 1 2 0.00076948 0.00000060 0.00000099 0.00000097 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 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 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 4.08992 2.40225 2.64258 1.88122 2.35901 2.66517 1.88429 2.36838 2.63728 1.88191 2.78729 2.81523 2.61500 2.77060 2.78028 1.93686 2.94096 2.90071 2.08195 2.92884 2.08219 2.08762 2.92832 2.08341 2.08635 2.09329 2.08576 2.93006 2.92801 2.10526 2.92705 2.90632 2.08339 2.08435 2.09070 2.08518 2.87560 2.08649 2.09063 2.67864 2.68397 2.66230 2.06729 2.65718 2.07198 2.68151 2.67774 2.06731 1.91129 1.89948 1.92673 1.96530 2.08138 2.23645 2.09590 2.00294 2.00271 1.80344 1.93129 1.93739 1.94154 1.97327 1.87750 1.80020 1.96171 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-0.00022 0.00081 0.00065 0.00057 0.00078 0.00062 0.00055 0.00063 0.00047 0.00040 -0.00013 0.00046 -0.00013 0.00047 -0.00004 0.00056 0.00027 0.00041 0.00048 0.00063 0.00049 0.00063 0.00009 0.00007 -0.00005 -0.00007 -0.00007 -0.00016 0.00007 -0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00005 -0.00006 0.00003 0.00002 0.00005 0.00005 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 4.08994 2.40223 2.64258 1.88121 2.35902 2.66512 1.88428 2.36841 2.63722 1.88190 2.78730 2.81522 2.61503 2.77073 2.78047 1.93690 2.94104 2.90061 2.08195 2.92879 2.08219 2.08762 2.92830 2.08341 2.08636 2.09331 2.08574 2.93010 2.92796 2.10531 2.92708 2.90625 2.08335 2.08436 2.09070 2.08517 2.87557 2.08648 2.09064 2.67866 2.68396 2.66226 2.06729 2.65719 2.07197 2.68150 2.67772 2.06731 1.91120 1.89946 1.92664 1.96529 2.08141 2.23644 2.09563 2.00257 2.00241 1.80344 1.93127 1.93742 1.94146 1.97324 1.87759 1.80021 1.96172 1.89772 1.98053 1.93394 1.88802 1.81170 1.96774 1.92197 1.95416 1.91667 1.89083 1.80791 1.92170 1.94463 1.94797 1.94739 1.89392 2.10933 2.14537 2.02806 1.92287 1.90163 1.95581 1.89249 1.88826 1.90166 2.14304 1.92316 2.21597 1.93044 1.90101 1.88488 1.94296 1.90359 1.89982 1.91033 1.92977 1.94271 1.90243 1.88952 1.88817 1.97415 1.84472 1.89831 1.93009 1.92580 1.88724 2.11106 2.10556 2.06642 2.11797 1.94276 2.21764 2.09826 2.08271 2.10213 2.11656 2.08381 2.08279 2.08897 2.07580 2.11842 2.10197 2.12611 2.05508 2.17425 2.04419 2.06474 0.03730 3.13337 -0.03087 -3.07416 -0.01181 3.12712 -0.25935 1.82026 -2.37951 2.89150 -1.31208 0.77133 -0.14125 1.94387 -2.23704 2.99008 -1.20799 0.89429 -0.04005 3.07122 3.11241 -0.05951 -1.03222 -3.10633 1.07110 2.75449 0.68038 -1.42538 2.75624 -1.38625 0.67439 -1.03041 1.11028 -3.11226 0.55153 2.69122 -1.50218 -1.52103 0.61866 2.70845 2.64735 -1.49614 0.59364 2.78437 -0.40513 -1.50466 1.58903 0.66524 -2.52425 -0.64455 -2.76294 1.40626 -2.77163 1.39317 -0.72082 1.38353 -0.73485 -2.84884 0.48526 -1.58175 2.57918 2.61272 0.54570 -1.57656 -1.56923 2.64694 0.52468 -0.54322 1.53647 -2.68668 2.62938 -1.57411 0.48592 1.02147 -1.07448 3.10952 -1.07154 3.11570 1.01651 -3.12302 1.06421 -1.03498 -2.98296 -0.86881 1.15408 1.18418 -2.98486 -0.96197 -0.91244 1.20171 -3.05859 1.46537 -1.57100 -2.68467 0.56215 -0.58583 2.66099 -1.64774 1.47531 2.57029 -0.58984 0.48309 -2.67704 3.12664 -0.00127 0.00318 -3.12473 -3.12743 0.02299 -0.00391 -3.13667 3.13843 0.00075 -0.01700 3.12851 0.00068 -3.13303 3.13344 -0.00027 -0.00278 3.14150 3.13492 -0.00398 -3.13585 0.00325 -0.00183 3.13727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.004388 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.889641e-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 1 2 3 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 17 17 17 18 18 18 19 19 19 20 20 22 22 23 23 24 25 25 24 14 16 42 16 21 46 21 26 47 10 13 14 15 17 35 11 16 27 12 28 29 13 30 31 32 33 15 18 34 19 21 36 37 38 39 20 40 41 22 23 24 43 25 44 26 26 45 2.1643 1.2712 1.3984 0.9955 1.2483 1.4103 0.9971 1.2533 1.3956 0.9959 1.475 1.4898 1.3838 1.4661 1.4713 1.0249 1.5563 1.535 1.1017 1.5499 1.1018 1.1047 1.5496 1.1025 1.104 1.1077 1.1037 1.5505 1.5494 1.1141 1.5489 1.538 1.1025 1.103 1.1064 1.1034 1.5217 1.1041 1.1063 1.4175 1.4203 1.4088 1.094 1.4061 1.0964 1.419 1.417 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 21 26 10 10 13 15 15 17 8 8 8 11 11 16 10 10 10 12 12 28 11 11 11 13 13 30 8 8 8 12 12 32 2 2 8 9 9 9 14 14 18 3 3 4 9 9 9 19 19 21 15 15 15 37 37 38 17 17 17 20 20 40 19 19 22 5 5 6 20 20 24 20 20 25 1 1 22 23 23 26 7 7 24 3 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 42 46 47 13 14 14 17 35 35 11 16 27 16 27 27 12 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 8 15 15 14 18 34 18 34 34 4 10 10 19 21 36 21 36 36 37 38 39 38 39 39 20 40 41 40 41 41 22 23 23 6 17 17 24 43 43 25 44 44 22 26 26 26 45 45 24 25 25 109.5091 108.8322 110.3937 112.6035 119.2544 128.1394 120.0864 114.7601 114.7468 103.3294 110.6547 111.0044 111.242 113.06 107.5728 103.1437 112.3979 108.7336 113.4737 110.8074 108.1758 103.8062 112.7417 110.1205 111.9637 109.8176 108.3364 103.586 110.1074 111.4196 111.6131 111.5705 108.5145 120.855 122.9121 116.2087 110.1654 108.9607 112.0578 108.4254 108.1981 108.9589 122.7844 110.1891 126.967 110.6093 108.9216 108.0012 111.3144 109.0696 108.8483 109.4553 110.5675 111.3036 109.0045 108.2628 108.1841 113.1048 105.705 108.7615 110.5905 110.3349 108.1314 120.9525 120.6417 118.3974 121.3543 111.3088 127.0637 120.2232 119.3312 120.4409 121.2687 119.3942 119.3351 119.6897 118.9363 121.3736 120.4347 121.8175 117.7463 124.5766 117.1215 118.3017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 46 46 47 47 13 13 13 14 14 14 10 10 10 14 14 14 10 10 13 13 17 17 17 35 35 35 15 15 15 35 35 35 8 8 8 16 16 16 27 27 27 8 8 11 11 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 2 2 2 8 8 8 9 9 9 14 14 14 34 34 34 9 9 9 21 21 21 36 36 36 9 9 19 19 36 36 17 17 40 40 41 41 19 19 23 23 19 19 22 22 20 20 43 43 20 20 44 44 1 1 22 22 23 23 45 3 3 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 16 16 21 21 26 26 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 10 6 17 24 25 11 16 27 11 16 27 12 32 33 12 32 33 2 15 2 15 14 18 34 14 18 34 19 21 36 19 21 36 12 28 29 12 28 29 12 28 29 3 4 3 4 3 4 13 30 31 13 30 31 13 30 31 8 32 33 8 32 33 8 32 33 9 18 34 9 18 34 37 38 39 37 38 39 37 38 39 20 40 41 20 40 41 20 40 41 5 6 5 6 5 6 22 23 22 23 22 23 24 43 24 43 25 44 25 44 1 26 1 26 26 45 26 45 7 25 7 25 7 24 7 2.1477 179.5218 -1.7605 -176.1601 -0.6733 179.1739 -14.8828 104.2759 -136.36 165.6654 -75.1759 44.1882 -8.0664 111.4063 -128.1389 171.3255 -69.2018 51.2531 -2.2769 175.9838 178.3666 -3.3728 -59.1162 -177.9452 61.3997 157.7556 38.9266 -81.7285 157.9233 -79.4316 38.6341 -58.9439 63.7012 -178.2331 31.609 154.2013 -86.0613 -87.1433 35.449 155.1864 151.6895 -85.7182 34.0192 159.5811 -23.182 -86.1589 91.078 38.1687 -144.5945 -36.9239 -158.2975 80.5814 -158.7941 79.8322 -41.2888 79.2793 -42.0943 -163.2154 27.7841 -90.6514 147.7537 149.6771 31.2416 -90.3533 -89.9316 151.6329 30.038 -31.1334 88.0224 -153.9436 150.6452 -90.1989 27.8351 58.5379 -61.5561 178.1731 -61.3735 178.5324 58.2617 -178.9224 60.9836 -59.2871 -170.9572 -49.8162 66.0911 67.8037 -171.0553 -55.1479 -52.3152 68.8258 -175.2668 83.9671 -90.0381 -153.8129 32.1819 -33.5633 152.4315 -94.424 84.5056 147.2392 -33.8312 27.6512 -153.4192 179.1381 -0.0768 0.185 -179.0299 -179.1844 1.3262 -0.2279 -179.7173 179.8205 0.0421 -0.9734 179.2483 0.0418 -179.5063 179.5314 -0.0166 -0.1624 179.992 179.6176 -0.228 -179.6719 0.1852 -0.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 455.0961699999998 AuxInfo=1/0/N:18,12,11,23,25,13,22,19,15,20,24,17,10,26,14,21,16,1,9,8,7,2,5,6,3,4/CRV:4.3,5.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,24.1,26.1/rA:47IO1OO1OO1ONNCCCCC3CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s2s8;s9s14;s3s4s10;s9;s15;s17;s19;s5s6s17;s20;s20;s1s22;s23;s7s24s25;s10;s11;s11;s12;s12;s13;s13;s15;s9;s17;s18;s18;s18;s19;s19;s3;s22;s23;s25;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.449012 0.000000 10.813715 3.852519 0.000000 11.418110 3.609732 2.279529 0.000000 5.789315 4.073071 6.462971 6.261966 0.000000 6.040447 4.994135 8.141154 7.511120 2.268434 0.000000 3.266459 7.769201 9.670878 10.776063 6.641560 7.430242 0.000000 8.949797 2.314380 3.522843 2.727832 3.547980 4.895022 8.811593 0.000000 7.566376 2.656379 6.373620 5.628440 3.334129 2.929687 7.752986 3.586394 0.000000 9.257464 2.872316 2.349394 2.417693 4.302563 6.032481 8.769583 1.457106 4.785331 0.000000 9.599557 4.297129 3.228707 3.222481 4.574092 6.452857 9.413111 2.361230 5.808179 1.524341 0.000000 10.150490 4.657722 4.228428 3.318088 4.646410 6.148954 10.335363 2.363946 5.656178 2.395196 1.526898 0.000000 9.357189 3.669455 4.552335 3.402071 3.633595 4.827544 9.661397 1.460717 4.209799 2.406741 2.390172 1.521259 0.000000 8.497186 1.232201 4.101581 3.374888 3.427707 4.342424 8.260215 1.386132 2.378300 2.492949 3.676611 3.716733 2.536121 0.000000 8.426556 2.380950 5.560992 4.483870 3.300231 3.390721 8.643195 2.448662 1.452983 3.823830 4.734473 4.371065 2.898687 1.507799 0.000000 10.559399 3.225691 1.355443 1.222135 5.679292 7.207403 9.794641 2.378685 5.490619 1.499075 2.503579 3.137089 3.312719 3.129118 4.484512 0.000000 6.171887 2.928575 6.441857 6.146253 2.392222 2.435689 6.399924 3.790520 1.457963 4.743704 5.662570 5.773260 4.460900 2.788698 2.400387 5.721736 0.000000 9.850909 3.182208 6.000347 4.448540 4.755391 4.516572 10.032575 3.239922 2.447802 4.590883 5.496459 4.878679 3.497809 2.476264 1.515500 4.840924 3.749851 0.000000 5.501055 3.991954 7.581333 7.468817 3.521557 3.058797 5.644185 5.262882 2.450007 6.104486 7.083886 7.291630 5.997121 4.167238 3.754985 7.012404 1.536675 4.896111 0.000000 4.323395 4.652586 7.809518 8.110554 3.822105 3.915160 4.132889 5.903908 3.775791 6.456106 7.365446 7.829132 6.714562 4.977681 4.908727 7.451868 2.539778 6.187502 1.511368 0.000000 5.834663 3.970623 7.042571 6.622185 1.358507 1.224554 6.753307 3.976712 2.387385 4.994325 5.527235 5.443945 4.166981 3.408031 2.803017 6.197522 1.518936 4.183773 2.534715 3.261152 0.000000 3.015861 5.747139 8.696352 9.029324 3.874109 3.908039 3.675048 6.628633 4.695779 7.159646 7.843913 8.285061 7.236501 5.885053 5.729099 8.316194 3.351009 7.082927 2.500584 1.384959 3.478988 0.000000 4.879354 4.611136 7.441498 8.054478 4.698517 5.160282 3.646091 6.170406 4.443617 6.476379 7.516957 8.192732 7.201782 5.238974 5.496655 7.312932 3.349947 6.716863 2.499477 1.385073 4.339317 2.416092 0.000000 2.089878 6.651236 9.208788 9.833212 4.795080 5.170522 2.410805 7.515742 5.967553 7.827889 8.439352 9.060134 8.168690 6.885842 6.927557 8.997888 4.576839 8.325881 3.782261 2.398758 4.683635 1.394978 2.789888 0.000000 4.368045 5.698513 8.034633 8.946580 5.482803 6.171651 2.366505 7.115038 5.771175 7.208474 8.136612 8.975985 8.138097 6.342639 6.736611 8.079942 4.576030 8.016769 3.781371 2.398661 5.353754 2.789743 1.394840 2.416009 0.000000 3.059408 6.630355 8.903261 9.795418 5.524502 6.176018 1.363545 7.735013 6.421860 7.850377 8.576922 9.383565 8.582547 7.086153 7.366929 8.889714 5.079704 8.739083 4.281185 2.769817 5.496987 2.416080 2.416110 1.394886 1.394931 0.000000 8.519163 2.696451 2.443312 3.233439 4.103721 5.974665 7.793488 2.095825 4.750282 1.095258 2.200779 3.332620 3.220105 2.679587 4.089058 2.137616 4.442159 5.069155 5.649479 5.782752 4.828809 6.489677 5.657914 7.032838 6.273762 6.934300 0.000000 10.424208 5.077428 3.053104 3.363803 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2.577985 2.748922 4.209437 2.745611 4.969346 5.162473 6.342239 6.497174 7.022953 5.937737 7.869183 7.042236 7.209159 6.937811 4.953776 4.822363 2.647528 0.000000 6.650107 2.620960 6.157346 5.891467 2.514410 3.310368 6.290146 3.509470 2.093468 4.355146 5.340854 5.604139 4.368726 2.590546 2.667885 5.388629 1.102483 4.113559 2.174971 2.746453 2.162482 3.792641 3.086135 4.797966 4.267976 5.018439 4.004315 6.325412 5.145045 6.224598 6.325554 4.079326 4.835393 2.997290 2.989816 0.000000 10.358232 3.069484 5.816732 4.167671 5.372830 5.807294 10.327813 3.718775 2.688174 4.768741 5.964152 5.587840 4.378365 2.751860 2.180778 4.683992 4.085999 1.102992 4.836339 6.244471 5.053693 7.329158 6.732749 8.613599 8.114349 8.983416 5.172098 6.725820 6.547986 6.488305 5.552809 4.911297 3.924657 3.094455 2.790428 4.327114 0.000000 10.166091 4.252767 7.072453 5.263882 4.822409 5.102014 10.662233 4.229211 2.730776 5.570358 6.450455 5.712959 4.330984 3.489909 2.197548 5.786256 4.144869 1.106352 5.095019 6.530825 4.578756 7.346380 7.308989 8.688322 8.658218 9.296828 6.099665 7.331434 6.928972 6.387509 5.756745 4.602622 3.628499 2.532697 2.440232 4.647542 1.798713 0.000000 11.039599 3.633476 5.580336 3.593324 5.179327 6.129206 11.090880 3.060758 3.423129 4.230607 5.048755 4.291336 3.155620 2.754143 2.204678 4.239621 4.717422 1.103428 5.862988 7.171041 5.306455 8.154138 7.662981 9.394052 8.972992 9.784318 4.957975 5.809388 5.717899 5.089705 4.148980 3.804548 2.405002 2.531232 3.640898 4.814774 1.788001 1.789835 0.000000 6.500240 3.555471 7.359446 7.020416 4.537809 3.990814 6.238147 5.367639 2.594930 6.139253 7.418465 7.695247 6.409257 4.072538 3.862397 6.726583 2.131696 4.714539 1.104124 2.171737 3.461806 3.409373 2.720396 4.581415 4.100581 4.881731 5.724857 8.304363 7.396998 8.456098 8.216549 6.325529 6.623089 4.615593 2.907938 2.508118 4.428336 5.049619 5.691852 0.000000 5.591233 4.838461 8.748244 8.153467 4.111323 2.704538 6.268331 6.168367 2.773726 7.193478 8.288043 8.319163 6.887098 4.951512 4.226541 7.943053 2.173799 5.076881 1.106313 2.170149 2.739518 2.695199 3.428372 4.084091 4.605267 4.886613 6.911635 9.279321 8.182884 8.930779 8.904330 6.585356 6.980416 4.679930 2.618762 3.080359 5.053215 5.053663 6.127286 1.789770 0.000000 13.246229 4.525887 0.995499 2.409649 8.386967 9.964573 11.727018 4.410548 7.185534 3.281768 4.039108 4.899365 5.357024 4.881454 6.264596 1.968839 7.677804 6.330607 8.481588 9.125582 8.757333 10.442754 8.620537 11.193793 9.520511 10.795654 3.442430 3.664214 4.859091 5.864410 4.582522 6.277526 5.767916 6.784595 7.995868 6.922240 6.060107 7.414839 5.879093 7.909826 9.347036 0.000000 3.176492 6.547502 10.234561 9.936647 4.355536 2.664927 4.664306 7.545093 4.713572 8.475907 9.312649 9.431700 8.087753 6.578177 5.982672 9.515586 3.544696 7.120206 2.758472 2.173751 3.197872 1.093964 3.429883 2.177904 3.918531 3.455780 8.059385 10.329889 8.921529 9.835366 10.217465 7.492666 8.366917 6.087284 4.708959 4.139303 7.299116 7.076294 8.078751 3.730744 2.483026 10.971416 0.000000 6.062980 3.995073 6.989781 7.446442 5.138766 5.218833 4.564481 5.728077 4.396217 5.990870 7.147883 7.876992 6.913470 4.782293 5.254675 6.752138 3.396250 6.419320 2.756944 2.179010 4.489624 3.432213 1.096442 3.898706 2.165639 3.438480 5.189261 7.901104 6.875912 8.580586 8.553107 6.759917 7.489288 5.846636 5.068718 2.927653 6.196646 7.012376 7.180388 2.526650 3.760239 7.661824 4.337544 0.000000 5.264296 6.276651 8.661655 9.525839 6.536198 6.572618 2.577129 7.679257 6.674484 7.732901 8.622350 9.531015 8.742645 6.979255 7.507146 8.645522 5.424345 8.804579 4.745068 3.463190 6.049170 3.918340 2.189964 3.416539 1.093975 2.155934 6.786556 9.288952 8.091627 10.074644 10.340050 8.415468 9.474908 7.902433 7.317716 4.917908 8.674091 9.368942 9.522941 4.825926 5.569896 9.398052 5.012223 2.520182 0.000000 6.581740 5.527600 8.412414 7.747420 0.997121 2.387897 7.470554 4.943466 3.926059 6.080745 6.284625 5.920709 4.679694 4.725177 4.049304 7.387627 3.300168 5.340510 4.482448 4.798164 1.972620 4.831330 5.618778 5.665968 6.354225 6.391457 6.132122 7.371830 5.852766 5.970346 6.800846 3.734084 4.965061 3.298335 4.252757 3.483854 6.137258 5.355014 5.811227 5.364753 4.686283 9.251357 4.573174 5.977895 7.170177 0.000000 2.687563 8.992879 11.770199 12.358807 7.437437 6.836376 0.995866 10.039759 8.424954 10.391001 11.040414 11.694607 10.761980 9.363106 9.445163 11.537808 6.991809 10.822694 6.235252 4.729706 6.891374 3.957601 4.422811 2.558742 3.243696 1.976874 9.586562 11.841995 10.336303 12.007131 12.635726 10.128741 11.425713 9.558299 8.810394 6.859608 10.903422 11.103670 11.636899 6.804767 6.590717 12.587707 4.683814 5.375510 3.554951 7.648305 0.000000 0.3296195 0.0510105 0.0486590 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 292 292 292 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19503 NPrTT= 98940 LenC2= 16200 LenP2D= 49737. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 303 RedAO= T EigKep= 6.31D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1230.56594498242 -1229.86741602711 0.698528955314 -1230.69316835739 -0.825752330281 -1231.03212283193 -0.338954474544 -1231.10274183193 -0.070619000003 -1231.14683350451 -0.044091672574 -1231.15077159953 -0.003938095022 -1231.15149192176 -0.000720322227 -1231.15156433452 -0.000072412762 -1231.15157578227 -0.000011447750 -1231.15157705740 -0.000001275131 -1231.15157723810 -0.000000180701 -1231.15157727388 -0.000000035781 -1231.15157728014 -0.000000006255 -1231.15157728335 -0.000000003215 -1231.15157728348 -0.000000000126 -1231.15157728353 -0.000000000049 -1231.15157728 17 1.219451711810e+03 -7.673058313308e+03 2.823048822297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1074945989. IVT= 298313 IEndB= 298313 NGot= 2818572288 MDV= 1757673380 LenX= 1757673380 LenY= 1757581130 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= 46056 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.06994267e+00 8.40130676e-02 -1.73811815e+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 53 8 8 8 8 8 8 7 7 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 -0.013865869 0.001917262 -0.017268132 -0.010090440 -0.041083440 0.031430377 -0.008470280 -0.027836534 -0.000367502 0.034365980 0.022293304 0.016278569 0.010212618 -0.027123611 -0.010732881 -0.008607509 0.044490282 -0.012554949 -0.005676147 -0.024048724 0.010014983 -0.010283166 0.005155078 0.001490507 -0.000565550 -0.002044991 0.010716017 -0.012965131 -0.000285708 0.010332099 -0.000012180 -0.004157068 -0.012846512 0.010859894 0.001172226 -0.001556073 -0.002576150 0.011145136 -0.004268004 0.025355155 0.012369787 -0.033843181 0.005505483 0.010193252 0.006199272 -0.017284322 -0.007395473 -0.007515327 -0.014805554 0.000822572 0.005359976 0.009091315 0.005443407 0.010591856 -0.010830899 0.002939479 0.002561656 0.020947144 0.027716702 0.007281750 -0.013458282 -0.021959371 0.018061289 -0.007283188 0.002808255 -0.010757641 -0.004424716 -0.017528154 0.005609119 0.008782172 0.012399929 0.000441057 0.008181462 -0.006137859 0.012861234 -0.000614393 -0.003732456 0.001642772 -0.001754693 -0.005678219 0.001621957 0.001312695 -0.005546605 0.000335935 -0.004853576 -0.003176553 -0.001944252 0.000046704 0.001906448 -0.005415646 0.004730414 0.000727925 0.001854439 -0.004660466 0.006904180 -0.007304744 0.003379723 0.006240163 0.001097067 0.003512519 0.001071239 -0.016163682 -0.003852517 0.009532730 0.003482559 0.006448774 -0.000923654 0.004180080 -0.002446504 -0.002863668 0.003868588 -0.001440772 0.006950776 -0.000472906 0.005595449 -0.000277056 -0.003651123 0.009327653 -0.001154480 0.002267948 0.000956201 0.006755375 -0.003392001 0.008459015 -0.003016332 0.008154362 -0.000129272 0.004504702 -0.002114493 0.004050599 0.000660098 0.004381004 -0.003995928 -0.005620168 -0.000545268 -0.001035377 0.006248972 -0.012554483 -0.015138085 -0.000779154 -0.016847674 0.044490282 0.011726734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.18874874910 -1231.18878966098 -0.000040911888 -1231.18878898151 0.000000679473 -1231.18879003677 -0.000001055257 -1231.18879007525 -0.000000038488 -1231.18879011375 -0.000000038493 -1231.18879011478 -0.000000001030 -1231.18879011488 -0.000000000108 -1231.18879011486 0.000000000026 -1231.18879011 9 1.217525950742e+03 -7.508998795391e+03 2.742438366853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1074945989. IVT= 298313 IEndB= 298313 NGot= 2818572288 MDV= 1757673380 LenX= 1757673380 LenY= 1757581130 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= 46056 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.03756 0.96584 0.84593 1.00306 0.98225 0.51226 0.76221 0.73374 0.01931 0.02403 0.02611 1.13251 0.85917 0.97139 0.86593 1.11908 1.19016 1.06778 0.39317 0.35802 0.30699 1.13237 0.85936 0.95483 0.88897 1.18868 1.10390 1.15212 0.41622 0.33511 0.37919 1.13254 0.85914 0.97816 0.85063 1.08885 1.16115 1.12378 0.32634 0.33490 0.37222 1.13239 0.85934 0.95425 0.89432 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0.51049 0.21151 0.51392 0.23177 0.51026 0.23422 0.47295 0.15497 0.47486 0.18389 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 I O O O O O O N N 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 0.087691 -0.264209 -0.410747 -0.227713 -0.428484 -0.244888 -0.405302 -0.166237 -0.337557 -0.136473 -0.475809 -0.475172 -0.375104 0.217926 -0.148394 0.188222 -0.139463 -0.724331 -0.626291 0.498151 0.168635 -0.342136 -0.393821 -0.532330 -0.317176 0.390131 0.312511 0.249202 0.240845 0.234852 0.245343 0.240673 0.238370 0.244635 0.271169 0.283931 0.258919 0.212950 0.230544 0.252378 0.223328 0.380063 0.278002 0.254308 0.255519 0.372079 0.341257 0.00000 1.78020239e+00 2.96346194e-01 -1.49685675e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5248 0.7532 -3.8046 5.9596 -163.6681 -162.5681 -160.4558 -4.9735 -7.3226 -1.0299 -1.4374 -0.3374 1.7749 -4.9735 -7.3226 -1.0299 353.7421 -62.3835 13.5579 179.3158 -67.2172 -51.2509 126.6597 -19.3337 38.3475 -20.2482 -16392.1456 -2749.1999 -1451.4872 28.7287 -7.6353 440.2462 100.6975 -318.0176 22.4376 -3249.7347 -2989.6441 -619.3170 -66.6174 -61.3577 77.5238 0 -1231.1887901 7.822E-9 1.772E-5 -1.068693,-0.2508683,1.3195613,-3.6976694,-5.4441587,-0.7657386 C01 [X(C17H21I1N2O6)] 1.7802024 0.2963462 -1.4968567 @ -0.000001278 0.000006875 0.000005216 -0.000001358 -0.000013790 -0.000029225 -0.000018097 -0.000031925 -0.000002742 -0.000014067 -0.000008951 -0.000005291 -0.000018284 0.000023022 0.000026997 0.000000900 0.000027526 -0.000007919 0.000005515 0.000016780 -0.000002392 -0.000005424 0.000009009 -0.000030323 0.000002701 -0.000013286 0.000103505 -0.000007533 -0.000004491 0.000041003 0.000019007 0.000011347 -0.000017406 -0.000017040 -0.000014996 -0.000007603 0.000019023 -0.000007396 0.000009775 0.000015348 0.000004294 0.000060672 0.000045049 -0.000016378 -0.000010738 0.000025572 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-0.000010211 0.000006100 -0.000002420 0.000004805 0.000000465 0.000000460 -0.000003619 -0.000000469 0.000000814 -0.000002504 0.000002208 0.000007359 0.000006145 0.000011056 0.000007933 0.000009166 455.0961699999998 AuxInfo=1/0/N:18,12,11,23,25,13,22,19,15,20,24,17,10,26,14,21,16,1,9,8,7,2,5,6,3,4/CRV:4.3,5.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,24.1,26.1/rA:47IO1OO1OO1ONNCCCCC3CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s2s8;s9s14;s3s4s10;s9;s15;s17;s19;s5s6s17;s20;s20;s1s22;s23;s7s24s25;s10;s11;s11;s12;s12;s13;s13;s15;s9;s17;s18;s18;s18;s19;s19;s3;s22;s23;s25;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000147063 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H21IN2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 455.0961699999998 0 1 AuxInfo=1/0/N:18,12,11,23,25,13,22,19,15,20,24,17,10,26,14,21,16,1,9,8,7,2,5,6,3,4/CRV:4.3,5.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,24.1,26.1/rA:47IO1OO1OO1ONNCCCCC3CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s2s8;s9s14;s3s4s10;s9;s15;s17;s19;s5s6s17;s20;s20;s1s22;s23;s7s24s25;s10;s11;s11;s12;s12;s13;s13;s15;s9;s17;s18;s18;s18;s19;s19;s3;s22;s23;s25;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22219.inp" -scrdir="/scratch/" chk=000147063-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000147063 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 47 127 16 16 16 16 16 16 14 14 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 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000160 0.000047 0.065358 0.025269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.660200e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2317.8456804461 303 703 303 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 455.0961699999998 AuxInfo=1/0/N:18,12,11,23,25,13,22,19,15,20,24,17,10,26,14,21,16,1,9,8,7,2,5,6,3,4/CRV:4.3,5.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,24.1,26.1/rA:47IO1OO1OO1ONNCCCCC3CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s2s8;s9s14;s3s4s10;s9;s15;s17;s19;s5s6s17;s20;s20;s1s22;s23;s7s24s25;s10;s11;s11;s12;s12;s13;s13;s15;s9;s17;s18;s18;s18;s19;s19;s3;s22;s23;s25;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.122018 0.000000 12.428952 3.929197 0.000000 12.525047 3.572121 2.324723 0.000000 6.607469 4.550364 7.557263 6.950209 0.000000 5.353298 5.619291 9.221758 8.481528 2.323635 0.000000 3.342260 8.263221 10.925557 11.607428 7.141302 6.723001 0.000000 10.003652 2.309817 3.669262 2.870924 4.152289 5.937851 9.395042 0.000000 7.727571 2.839505 6.609273 5.618955 3.109274 3.257941 7.946288 3.677969 0.000000 10.711276 2.763890 2.406932 2.493825 5.282773 7.146231 9.660215 1.474968 4.904644 0.000000 11.350006 4.230115 3.199306 3.357564 5.664448 7.791956 10.361121 2.378237 5.983842 1.556290 0.000000 11.660018 4.653898 4.225211 3.470229 5.431980 7.540659 11.096772 2.388555 5.800671 2.433337 1.549876 0.000000 10.499995 3.722486 4.659602 3.565798 4.129715 6.101860 10.208113 1.489755 4.333062 2.466578 2.439189 1.549600 0.000000 9.230695 1.271216 4.233829 3.387840 3.814612 5.154126 8.718682 1.383796 2.474072 2.466841 3.686979 3.745627 2.584676 0.000000 8.870748 2.482350 5.693906 4.442152 3.253112 4.183956 8.925008 2.492829 1.466140 3.865657 4.837042 4.468585 2.997595 1.550524 0.000000 11.900592 3.172216 1.398394 1.248337 6.559873 8.231590 10.758769 2.475674 5.569264 1.534992 2.551326 3.191415 3.410532 3.143834 4.494874 0.000000 6.389047 3.210843 6.978017 6.422092 2.435332 2.501896 6.528659 4.118025 1.471259 5.169643 6.156858 6.202612 4.814963 3.055265 2.544970 6.099522 0.000000 10.148607 3.263394 5.975375 4.237419 4.660316 5.292398 10.299973 3.277940 2.454904 4.544192 5.531698 4.946391 3.619772 2.514668 1.549437 4.707719 3.850328 0.000000 5.656944 4.002314 7.843747 7.459480 3.747220 2.966180 5.776178 5.438197 2.483563 6.331729 7.452309 7.640021 6.292857 4.245400 3.832827 7.124905 1.548930 4.882239 0.000000 4.454711 4.853235 8.413598 8.391220 4.164047 3.437051 4.254981 6.232018 3.841744 6.928855 7.944725 8.325360 7.099591 5.200356 5.045064 7.863487 2.562150 6.257315 1.521702 0.000000 5.872533 4.480456 7.993267 7.344452 1.410349 1.253294 6.612628 4.747061 2.448959 5.910541 6.586268 6.429069 5.017600 3.996523 3.219589 7.026451 1.537956 4.532009 2.548778 3.132756 0.000000 3.112784 6.147450 9.692812 9.626565 4.461990 3.272585 3.768468 7.286519 4.772273 8.058196 8.931825 9.226300 7.972401 6.336872 5.997862 9.099047 3.456308 7.226381 2.558044 1.417473 3.422016 0.000000 4.966578 4.756565 7.902729 8.261924 4.899006 4.688133 3.697631 6.280492 4.595428 6.680398 7.720908 8.357829 7.316895 5.350307 5.596392 7.578776 3.366228 6.844038 2.556533 1.420294 4.151514 2.437496 0.000000 2.164290 7.122212 10.406407 10.590788 5.385067 4.433521 2.491770 8.219437 6.066701 8.837028 9.621293 10.052258 8.912596 7.379655 7.207740 9.942254 4.678103 8.510172 3.850423 2.450401 4.569376 1.408830 2.802291 0.000000 4.440412 5.968072 8.767720 9.370844 5.756476 5.564285 2.399707 7.346277 5.931988 7.606191 8.513242 9.264826 8.334561 6.556088 6.880304 8.576760 4.617040 8.190072 3.855522 2.463251 5.142677 2.824634 1.406119 2.434759 0.000000 3.109588 7.069754 10.008396 10.498344 5.987966 5.476909 1.395587 8.268651 6.583084 8.655835 9.449348 10.090446 9.098432 7.498838 7.615968 9.729320 5.179486 8.960408 4.382716 2.861126 5.336824 2.465745 2.450235 1.418995 1.416999 0.000000 10.123289 2.565972 2.486321 3.265154 5.277716 7.054082 8.809496 2.134070 4.948013 1.101723 2.231373 3.387650 3.310943 2.686512 4.189824 2.142699 4.955158 5.067350 5.950590 6.357978 5.802199 7.520012 5.923539 8.187214 6.755857 7.867884 0.000000 12.302261 4.984052 2.929143 3.486812 6.757611 8.880753 11.125264 3.330939 6.975521 2.223263 1.101845 2.230840 3.418267 4.593151 5.816786 2.668796 7.174782 6.379987 8.413076 8.873838 7.666896 9.899739 8.542289 10.540362 9.281261 10.274162 2.776336 0.000000 10.719373 4.537039 3.937385 4.371141 5.292582 7.505704 9.685259 2.831217 6.113388 2.178713 1.104721 2.199761 2.845797 4.023943 5.121681 3.456280 6.030273 6.061776 7.312521 7.616519 6.313506 8.502062 7.346881 9.069911 8.001857 8.857714 2.419086 1.787138 0.000000 11.911033 5.612955 5.181218 4.536553 5.647231 7.843995 11.465322 3.323156 6.498358 3.409227 2.222321 1.102492 2.212400 4.646031 5.203491 4.250160 6.798765 5.740773 8.285155 8.891931 6.798698 9.672393 8.966426 10.439223 9.791818 10.514011 4.248688 2.743090 2.480274 0.000000 12.581571 5.010726 4.105011 2.987205 6.294604 8.284008 12.013542 2.888344 6.258416 2.841108 2.190497 1.104048 2.186371 4.154253 4.844679 3.044217 6.860680 4.987339 8.263688 9.068116 7.192281 10.034407 9.109630 10.925756 10.085934 10.970593 3.907834 2.476224 3.095650 1.788928 0.000000 9.759888 4.133274 5.498256 4.625297 3.305486 5.428843 9.645578 2.140338 4.263584 3.148234 2.962813 2.211971 1.107719 2.981463 3.132435 4.340382 4.492315 4.054584 6.023235 6.705972 4.391061 7.423187 7.007499 8.309207 7.943341 8.567032 3.756785 4.012847 2.961698 2.433555 3.075653 0.000000 10.962015 4.103446 5.214048 3.645213 4.483489 6.206346 10.903939 2.153736 4.299809 3.269302 3.367322 2.208415 1.103735 2.896351 2.868331 3.857355 5.064499 3.055832 6.529559 7.515247 5.237749 8.369570 7.881136 9.421306 8.992683 9.726485 4.182086 4.224991 3.907046 2.778155 2.390388 1.794925 0.000000 8.849264 3.315425 6.143196 4.874635 2.657765 3.939899 9.108241 2.575977 2.148833 4.040727 4.673335 4.075013 2.525758 2.173516 1.114056 4.886876 2.881580 2.182544 4.348102 5.423324 3.009421 6.189834 6.051506 7.351375 7.238092 7.838593 4.471242 5.716437 4.850819 4.615175 4.569116 2.368676 2.370629 0.000000 7.842623 3.752020 7.482511 6.305092 3.603194 3.179246 8.409429 4.542110 1.024944 5.828184 6.876592 6.549316 5.039348 3.375919 2.111589 6.398811 2.116034 2.577985 2.748922 4.209437 2.745611 4.969346 5.162473 6.342239 6.497175 7.022953 5.937738 7.869183 7.042236 7.209160 6.937811 4.953777 4.822363 2.647529 0.000000 6.650108 2.620960 6.157346 5.891468 2.514410 3.310368 6.290147 3.509471 2.093468 4.355146 5.340854 5.604138 4.368726 2.590547 2.667885 5.388630 1.102483 4.113559 2.174970 2.746454 2.162481 3.792641 3.086135 4.797966 4.267976 5.018439 4.004315 6.325413 5.145044 6.224598 6.325554 4.079326 4.835393 2.997290 2.989816 0.000000 10.358232 3.069484 5.816733 4.167671 5.372829 5.807294 10.327813 3.718775 2.688173 4.768740 5.964152 5.587841 4.378365 2.751860 2.180778 4.683992 4.085998 1.102992 4.836339 6.244471 5.053692 7.329158 6.732749 8.613599 8.114349 8.983416 5.172099 6.725820 6.547986 6.488305 5.552809 4.911297 3.924657 3.094454 2.790427 4.327113 0.000000 10.166091 4.252767 7.072453 5.263882 4.822409 5.102013 10.662233 4.229211 2.730776 5.570358 6.450455 5.712959 4.330984 3.489909 2.197547 5.786256 4.144869 1.106352 5.095019 6.530825 4.578756 7.346380 7.308989 8.688322 8.658217 9.296827 6.099665 7.331433 6.928971 6.387509 5.756746 4.602622 3.628500 2.532697 2.440232 4.647541 1.798712 0.000000 11.039599 3.633475 5.580336 3.593324 5.179327 6.129205 11.090880 3.060758 3.423128 4.230606 5.048755 4.291336 3.155619 2.754142 2.204677 4.239622 4.717422 1.103427 5.862987 7.171041 5.306455 8.154138 7.662981 9.394052 8.972991 9.784317 4.957976 5.809388 5.717899 5.089706 4.148981 3.804547 2.405002 2.531232 3.640898 4.814773 1.788000 1.789834 0.000000 6.500240 3.555471 7.359446 7.020416 4.537809 3.990814 6.238147 5.367639 2.594930 6.139253 7.418464 7.695247 6.409256 4.072538 3.862397 6.726583 2.131696 4.714539 1.104124 2.171737 3.461806 3.409374 2.720396 4.581415 4.100581 4.881731 5.724856 8.304363 7.396998 8.456098 8.216549 6.325528 6.623088 4.615592 2.907938 2.508118 4.428335 5.049618 5.691851 0.000000 5.591233 4.838461 8.748244 8.153466 4.111323 2.704538 6.268332 6.168367 2.773726 7.193478 8.288043 8.319163 6.887098 4.951513 4.226541 7.943053 2.173799 5.076881 1.106313 2.170149 2.739518 2.695199 3.428372 4.084092 4.605268 4.886614 6.911635 9.279321 8.182883 8.930779 8.904330 6.585356 6.980416 4.679930 2.618761 3.080359 5.053214 5.053662 6.127285 1.789770 0.000000 13.246229 4.525887 0.995499 2.409648 8.386967 9.964573 11.727018 4.410547 7.185533 3.281767 4.039107 4.899365 5.357024 4.881454 6.264596 1.968838 7.677804 6.330607 8.481587 9.125582 8.757332 10.442754 8.620537 11.193793 9.520511 10.795654 3.442430 3.664214 4.859090 5.864409 4.582522 6.277525 5.767915 6.784594 7.995868 6.922240 6.060107 7.414839 5.879093 7.909825 9.347036 0.000000 3.176492 6.547502 10.234560 9.936646 4.355535 2.664927 4.664306 7.545093 4.713572 8.475907 9.312649 9.431700 8.087753 6.578177 5.982671 9.515586 3.544696 7.120206 2.758471 2.173751 3.197872 1.093964 3.429883 2.177904 3.918531 3.455780 8.059384 10.329889 8.921528 9.835365 10.217465 7.492666 8.366917 6.087284 4.708959 4.139303 7.299115 7.076293 8.078751 3.730744 2.483027 10.971416 0.000000 6.062981 3.995074 6.989780 7.446442 5.138766 5.218833 4.564481 5.728077 4.396218 5.990870 7.147883 7.876992 6.913470 4.782294 5.254675 6.752138 3.396250 6.419320 2.756944 2.179010 4.489624 3.432214 1.096442 3.898706 2.165640 3.438480 5.189261 7.901105 6.875912 8.580587 8.553107 6.759917 7.489288 5.846636 5.068718 2.927653 6.196646 7.012375 7.180388 2.526650 3.760239 7.661823 4.337544 0.000000 5.264296 6.276650 8.661655 9.525838 6.536198 6.572618 2.577130 7.679257 6.674484 7.732901 8.622349 9.531015 8.742645 6.979255 7.507146 8.645521 5.424345 8.804579 4.745068 3.463189 6.049170 3.918340 2.189963 3.416539 1.093975 2.155934 6.786556 9.288952 8.091626 10.074644 10.340049 8.415468 9.474908 7.902433 7.317716 4.917908 8.674090 9.368941 9.522940 4.825926 5.569896 9.398052 5.012223 2.520181 0.000000 6.581740 5.527600 8.412414 7.747420 0.997122 2.387897 7.470554 4.943466 3.926060 6.080745 6.284626 5.920709 4.679694 4.725178 4.049304 7.387627 3.300168 5.340511 4.482447 4.798164 1.972620 4.831330 5.618778 5.665967 6.354224 6.391457 6.132122 7.371830 5.852766 5.970346 6.800846 3.734085 4.965061 3.298335 4.252758 3.483854 6.137258 5.355014 5.811227 5.364753 4.686283 9.251357 4.573173 5.977896 7.170177 0.000000 2.687564 8.992879 11.770198 12.358806 7.437437 6.836376 0.995865 10.039759 8.424954 10.391001 11.040414 11.694607 10.761980 9.363106 9.445163 11.537808 6.991809 10.822694 6.235252 4.729705 6.891373 3.957601 4.422810 2.558742 3.243695 1.976873 9.586561 11.841995 10.336303 12.007131 12.635726 10.128741 11.425713 9.558298 8.810394 6.859608 10.903422 11.103669 11.636899 6.804767 6.590718 12.587706 4.683814 5.375510 3.554951 7.648305 0.000000 C17H21IN2O6 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 0 455.0961699999998 AuxInfo=1/0/N:18,12,11,23,25,13,22,19,15,20,24,17,10,26,14,21,16,1,9,8,7,2,5,6,3,4/CRV:4.3,5.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,24.1,26.1/rA:47IO1OO1OO1ONNCCCCC3CC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s8s12;s2s8;s9s14;s3s4s10;s9;s15;s17;s19;s5s6s17;s20;s20;s1s22;s23;s7s24s25;s10;s11;s11;s12;s12;s13;s13;s15;s9;s17;s18;s18;s18;s19;s19;s3;s22;s23;s25;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3296195 0.0510105 0.0486590 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= 19503 NPrTT= 98940 LenC2= 16200 LenP2D= 49737. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 303 RedAO= T EigKep= 6.31D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1230.62301758425 -1229.82356571710 0.799451867145 -1230.73574540247 -0.912179685372 -1231.09367696902 -0.357931566551 -1231.12089752667 -0.027220557640 -1231.18291874985 -0.062021223182 -1231.18779103547 -0.004872285627 -1231.18862709856 -0.000836063089 -1231.18870491025 -0.000077811684 -1231.18871561747 -0.000010707223 -1231.18871655092 -0.000000933454 -1231.18871672833 -0.000000177404 -1231.18871675954 -0.000000031215 -1231.18871676505 -0.000000005512 -1231.18871676710 -0.000000002043 -1231.18871676751 -0.000000000412 -1231.18871676755 -0.000000000040 -1231.18871676760 -0.000000000055 -1231.18871677 18 1.217526247450e+03 -7.508999268435e+03 2.742438623772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 298207 IEndB= 298207 NGot= 402653184 MDV= 402463730 LenX= 402463730 LenY= 402371480 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. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652407 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 710000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.37D+02 7.09D+00. AX will form 144 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.83D+02 3.31D+00. 141 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 5.34D-01 1.25D-01. 141 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 4.06D-04 2.49D-03. 105 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 7.13D-08 1.74D-05. 10 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 6.36D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.78D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 685 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.493 12.102 229.286 -28.232 -1.243 182.303 477.600 24.504 448.332 -67.148 -0.775 329.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9360S 2017-07-20T10:52:40.000+02:00 -18.81934 -18.81709 -18.79451 -18.77616 -18.77148 -18.73230 -14.03930 -13.99985 -10.04450 -10.03626 -9.99710 -9.97843 -9.96540 -9.95484 -9.95148 -9.95056 -9.94962 -9.92590 -9.92019 -9.91651 -9.91422 -9.90975 -9.90905 -9.90261 -9.89866 -1.02568 -1.01911 -0.97560 -0.95113 -0.94447 -0.93952 -0.87299 -0.84601 -0.78841 -0.74499 -0.72834 -0.70819 -0.70052 -0.69150 -0.65221 -0.63741 -0.62029 -0.61409 -0.59970 -0.56881 -0.55977 -0.55515 -0.54368 -0.52352 -0.50398 -0.49309 -0.48395 -0.47406 -0.45116 -0.44591 -0.44002 -0.43423 -0.42069 -0.41707 -0.41597 -0.41352 -0.40991 -0.40242 -0.39120 -0.38481 -0.37804 -0.37708 -0.36827 -0.36716 -0.36232 -0.35483 -0.35222 -0.35008 -0.34313 -0.33857 -0.33315 -0.33026 -0.32865 -0.32487 -0.31926 -0.31557 -0.31230 -0.30569 -0.29682 -0.29016 -0.28393 -0.28111 -0.26354 -0.25005 -0.24349 -0.24200 -0.21994 -0.21342 -0.20259 -0.19777 -0.18316 -0.07426 -0.06102 -0.05953 -0.04495 -0.03185 -0.03114 0.02409 0.02858 0.03028 0.04658 0.04834 0.06164 0.06765 0.07116 0.07330 0.07911 0.08983 0.09326 0.09785 0.10457 0.10904 0.11434 0.11756 0.12212 0.12381 0.12799 0.13435 0.14226 0.14684 0.14941 0.15550 0.16255 0.16552 0.16810 0.17082 0.17475 0.17965 0.18599 0.18828 0.19087 0.19507 0.19927 0.20266 0.21017 0.21538 0.22141 0.22471 0.22888 0.23717 0.24057 0.24957 0.25960 0.27045 0.27942 0.28326 0.28498 0.29465 0.30255 0.30610 0.30948 0.31617 0.32038 0.33219 0.33607 0.33979 0.34474 0.34970 0.35428 0.36140 0.36429 0.36822 0.37209 0.37742 0.38270 0.39125 0.39566 0.40145 0.40554 0.40780 0.41202 0.42257 0.42650 0.42809 0.43488 0.44418 0.44573 0.44856 0.45528 0.46267 0.46628 0.47182 0.48273 0.48553 0.49352 0.49843 0.50890 0.51222 0.52318 0.52771 0.54254 0.54896 0.56037 0.57091 0.58890 0.59650 0.61319 0.61942 0.62195 0.64067 0.65456 0.66773 0.67239 0.69136 0.70369 0.70775 0.71436 0.72000 0.72884 0.74701 0.75256 0.75984 0.76312 0.78436 0.80193 0.80802 0.82224 0.82920 0.83743 0.85222 0.86401 0.87213 0.87691 0.88551 0.89229 0.89705 0.90848 0.92289 0.93902 0.94445 0.95479 0.96829 0.97118 0.98071 0.99467 1.00213 1.00486 1.01334 1.02803 1.03561 1.05523 1.06619 1.07658 1.08301 1.09743 1.10807 1.11771 1.13642 1.14269 1.15622 1.15994 1.17401 1.18985 1.19438 1.22184 1.23156 1.26659 1.29366 1.31290 1.34670 1.38044 1.38293 1.40461 1.45870 1.50816 1.57104 1.59609 1.66979 1.72558 1.73193 1.74362 1.78341 13.41005 22.29402 22.37068 22.40913 22.45499 22.50541 22.52744 22.56989 22.58227 22.59570 22.60442 22.62167 22.64253 22.64803 22.66324 22.67612 22.70075 22.78453 31.52982 31.53153 41.44728 41.45715 41.52430 41.53439 41.54653 41.59337 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 I O O O O O O N N 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 0.087719 -0.264275 -0.410740 -0.227697 -0.428449 -0.244943 -0.405297 -0.166253 -0.337586 -0.136363 -0.475708 -0.475188 -0.375052 0.217970 -0.148434 0.188174 -0.139189 -0.724278 -0.626391 0.498338 0.168626 -0.342161 -0.393853 -0.532445 -0.317111 0.390053 0.312450 0.249178 0.240796 0.234840 0.245359 0.240641 0.238364 0.244636 0.271150 0.283821 0.258914 0.212945 0.230539 0.252378 0.223295 0.380074 0.277988 0.254343 0.255507 0.372058 0.341253 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 I O O O O O O N N C C C C C C C C C C C C C C C C C 0.087719 -0.264275 -0.030665 -0.227697 -0.056391 -0.244943 -0.064044 -0.166253 -0.066436 0.176087 0.014266 0.005011 0.103953 0.217970 0.096202 0.188174 0.144633 -0.021879 -0.150718 0.498338 0.168626 -0.064173 -0.139511 -0.532445 -0.061604 0.390053 0.00000 1.62675785e+00 -7.18426013e-01 1.52814857e+00 3.06492815e+02 1.21015771e+01 2.29285773e+02 -2.82315655e+01 -1.24303943e+00 1.82302791e+02 -3.5306 0.0007 0.0008 0.0009 2.7471 6.2878 11.2719 12.7663 22.7582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2289 12.5889 22.7090 23.7399 35.2293 45.9230 54.3791 58.9849 68.6377 77.0250 109.6125 122.1657 123.4764 133.0656 149.5604 167.2614 174.5394 200.1685 212.7252 214.5560 239.5143 251.0071 254.4810 278.0374 321.3780 326.8201 332.7625 344.1037 363.8112 392.6771 435.2450 435.9426 442.3172 453.9482 462.0346 471.9398 507.5345 529.4070 555.0688 565.3599 588.5961 608.0551 619.5994 625.9358 653.9124 695.5008 701.6556 705.0097 713.7521 726.9437 764.6997 780.3093 785.8997 823.4052 835.1282 850.0423 869.0772 894.4154 903.2681 919.8437 929.3507 957.9482 964.1410 975.6302 990.2946 1006.6187 1015.2445 1019.0999 1046.1987 1062.8612 1069.6795 1093.3706 1099.8331 1118.6258 1125.7855 1150.1715 1164.2954 1165.6442 1176.2608 1187.1254 1202.6744 1211.9902 1233.9168 1238.0838 1250.6354 1250.7835 1260.8887 1267.7050 1300.2046 1301.9535 1307.2410 1326.5288 1327.8788 1329.0949 1340.2260 1346.3861 1361.1849 1380.2467 1382.6140 1395.1655 1407.7252 1453.7146 1465.3268 1470.8479 1473.6844 1476.1575 1478.5455 1481.4597 1491.4245 1569.9805 1585.4108 1609.0224 1644.0610 1665.4275 2906.5984 2980.7891 2986.7766 3006.1275 3021.3628 3024.6529 3053.6774 3060.9780 3070.3242 3077.6152 3082.9066 3089.5334 3102.4726 3105.9284 3132.5710 3161.5803 3170.5706 3456.7707 3489.2119 3500.2743 3515.4931 8.4981 7.6726 6.4914 5.7822 7.3214 7.7673 6.7774 8.0004 11.0145 5.1789 5.5673 4.0700 5.0731 4.3171 4.9479 3.2706 3.8156 4.5880 1.1593 5.4022 4.3042 4.2734 2.8298 3.5528 3.0337 5.4648 3.6185 4.8465 2.6622 4.4049 1.8703 3.0863 1.6184 2.5227 3.4777 3.9135 4.6103 3.6896 2.2360 3.4175 2.0543 3.0849 1.4986 1.9045 7.1864 4.6983 4.2701 5.0876 3.8561 3.5597 4.3040 3.0191 3.0474 4.6236 1.5515 4.5254 1.8782 1.4537 1.6625 2.4068 2.6709 2.1670 1.3795 1.9860 1.9822 3.5444 3.0664 2.4004 2.6646 1.7656 2.2894 2.1990 1.8611 1.8627 2.2056 1.5033 1.5617 1.3855 1.3288 2.4381 2.4802 1.7744 1.2653 1.4996 2.0855 1.9148 1.5469 1.4063 1.4103 1.3258 1.5149 1.3719 1.5091 1.6151 1.6826 1.4344 1.6303 5.2340 1.3639 1.9079 2.7142 1.1830 1.1080 1.0852 1.1029 1.1937 2.1450 1.2143 1.0904 6.1293 8.1433 7.0080 7.8979 8.6670 1.0813 1.0630 1.0367 1.0613 1.0632 1.0643 1.0988 1.0864 1.0858 1.0999 1.0982 1.1021 1.1051 1.1005 1.0901 1.0926 1.0953 1.0648 1.0638 1.0758 1.0641 0.0006 0.0007 0.0020 0.0019 0.0054 0.0097 0.0118 0.0164 0.0306 0.0181 0.0394 0.0358 0.0456 0.0450 0.0652 0.0539 0.0685 0.1083 0.0309 0.1465 0.1455 0.1586 0.1080 0.1618 0.1846 0.3439 0.2361 0.3381 0.2076 0.4002 0.2087 0.3456 0.1865 0.3063 0.4374 0.5136 0.6997 0.6093 0.4059 0.6436 0.4193 0.6720 0.3390 0.4396 1.8105 1.3390 1.2386 1.4899 1.1574 1.1083 1.4829 1.0831 1.1090 1.8470 0.6375 1.9266 0.8358 0.6852 0.7992 1.1998 1.3592 1.1716 0.7555 1.1138 1.1453 2.1160 1.8622 1.4688 1.7184 1.1752 1.5434 1.5489 1.3264 1.3733 1.6470 1.1717 1.2473 1.1091 1.0832 2.0244 2.1136 1.5357 1.1350 1.3544 1.9218 1.7650 1.4490 1.3316 1.4047 1.3241 1.5253 1.4224 1.5677 1.6810 1.7807 1.5321 1.7797 5.8748 1.5361 2.1881 3.1690 1.4730 1.4017 1.3832 1.4112 1.5325 2.7628 1.5702 1.4290 8.9013 12.0597 10.6897 12.5777 14.1635 5.3823 5.5649 5.4489 5.6508 5.7186 5.7366 6.0371 5.9976 6.0307 6.1379 6.1495 6.1980 6.2670 6.2547 6.3025 6.4347 6.4874 7.4968 7.6310 7.7656 7.7485 0.3840 0.0616 1.2654 0.7792 1.1466 1.0641 1.3662 0.5242 4.6616 3.6279 0.5581 1.3539 0.3650 0.2790 1.1841 2.8311 2.4242 2.4119 0.4862 1.2760 6.8052 2.0517 4.4443 0.4704 5.1810 0.7296 2.9449 1.8081 38.7348 26.4149 66.4449 28.2211 48.8696 76.2571 33.8906 4.4694 36.9923 4.2714 32.3976 34.0048 59.4158 14.0758 77.7170 87.9491 16.1114 30.2649 28.7538 5.8180 7.4528 9.0500 23.7678 6.9136 4.3766 16.2602 26.7013 11.0965 2.8868 13.6324 9.6071 10.5041 4.0677 1.8516 2.5678 25.2091 4.0765 129.7548 20.8039 38.6486 296.1797 22.0278 22.3413 27.3279 4.3338 30.6487 11.4254 14.4543 24.1089 202.9016 9.3456 18.8711 80.6304 25.6309 5.8760 8.7659 37.0967 21.2004 16.8834 15.7134 4.8677 5.5325 18.9382 12.1663 24.2975 55.1972 89.5235 33.3847 28.2089 12.2336 3.7024 80.5128 11.5226 20.6371 16.4739 9.3768 8.4246 55.9389 98.3783 22.0830 0.6559 13.4905 204.7196 14.1992 236.6805 167.6983 56.5742 36.0734 28.5292 17.4837 19.5313 21.8830 22.7425 4.2281 4.3354 6.3645 30.3120 18.3842 31.0082 17.2963 7.6800 0.8590 4.6496 62.0770 13.7970 4.1491 29.0123 53 8 8 8 8 8 8 7 7 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 0.09 0.02 0.11 0.00 -0.02 -0.06 -0.08 0.03 0.13 -0.02 0.04 0.14 0.00 -0.01 -0.09 0.00 -0.03 -0.08 0.03 0.02 -0.13 -0.09 -0.01 0.00 0.00 -0.02 -0.09 -0.12 0.00 0.04 -0.20 0.00 0.07 -0.19 0.00 0.08 -0.13 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 -0.02 -0.07 -0.07 0.02 0.11 -0.01 -0.03 -0.10 0.01 0.01 -0.07 -0.01 -0.05 -0.10 0.00 -0.03 -0.11 0.00 -0.02 -0.09 0.03 -0.02 -0.03 -0.02 -0.02 -0.21 0.04 0.00 -0.03 -0.01 -0.01 -0.21 0.02 0.01 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