Gaussian 09 GINC-KIMIK2035 CBGUSER 000213713 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 352.20979999999975 0 1 AuxInfo=1/0/N:27,26,25,24,19,22,10,18,15,14,13,12,9,8,11,21,20,17,16,23,3,6,7,5,4,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,23.1/rA:49OOO1OOOO1C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s3s8s10;s10;s8;s9;s9;s1s13;s2s15s16;s12;s12;s4s18;s5s20;s19s21;s6s7s14;s1;s2;s4;s5;s10;s10;s13;s14;s14;s15;s18;s19;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21081.inp" -scrdir="/scratch/" chk=000213713.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 000213713 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 10 12 12 13 13 14 14 14 15 15 16 18 18 19 19 20 21 22 24 24 24 25 25 25 26 26 26 27 27 27 16 24 17 25 11 20 26 21 27 23 46 23 9 11 13 14 15 11 12 28 29 18 19 16 30 23 31 32 17 33 17 20 34 22 35 21 22 36 37 38 39 40 41 42 43 44 45 47 48 49 1.3851 1.4488 1.3687 1.4518 1.208 1.38 1.452 1.3754 1.4501 1.3751 0.9956 1.2098 1.4017 1.4996 1.4052 1.5025 1.403 1.5203 1.5037 1.1121 1.1096 1.4078 1.3966 1.3908 1.0886 1.4962 1.1237 1.123 1.3994 1.0932 1.4268 1.3933 1.0889 1.3992 1.0891 1.4256 1.3995 1.0901 1.0939 1.0936 1.0979 1.0946 1.0956 1.0963 1.0919 1.1 1.0964 1.0945 1.0955 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 20 21 23 9 9 11 8 8 14 11 11 11 12 12 28 3 3 8 10 10 18 8 8 16 9 9 9 23 23 31 9 9 17 1 1 13 2 2 15 12 12 20 12 12 22 4 4 18 5 5 20 19 19 21 6 6 7 1 1 1 37 37 38 2 2 2 40 40 41 4 4 4 43 43 44 5 5 5 47 47 48 1 2 4 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 26 27 46 11 13 13 14 15 15 12 28 29 28 29 29 8 10 10 18 19 19 16 30 30 23 31 32 31 32 32 17 33 33 13 17 17 15 16 16 20 34 34 22 35 35 18 21 21 20 22 22 21 36 36 7 14 14 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 47 48 49 48 49 49 117.1965 118.4524 117.3142 118.0969 112.9445 121.1725 120.7778 118.0442 119.3727 119.2817 121.3299 110.2599 109.1134 111.0342 110.7513 110.0532 105.5349 122.4445 122.0152 115.5402 119.6348 120.2838 120.0813 120.0759 119.3065 120.6154 115.214 108.7541 110.7788 110.3193 107.274 103.9062 120.5532 121.4264 118.0192 125.0637 115.316 119.6107 112.792 127.5168 119.6883 120.0348 119.5144 120.4494 120.3117 120.5321 119.156 124.5886 115.52 119.8794 127.6444 112.8717 119.4815 120.206 120.869 118.9247 119.5488 109.3696 131.0612 110.6329 110.2602 101.5642 112.0744 110.9601 110.8817 110.0561 110.0281 101.6421 111.1502 111.8125 111.7661 110.3904 110.3458 101.5768 112.1809 111.2389 110.6273 110.1602 101.7652 110.0098 111.8711 110.9246 111.7584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 16 16 16 25 25 17 17 17 26 26 20 20 20 27 27 21 21 21 46 46 11 11 13 13 9 9 13 13 9 9 11 11 8 8 8 15 15 15 8 8 14 14 12 12 28 28 29 29 11 11 28 28 29 29 10 10 19 19 10 10 18 18 8 8 30 30 9 9 31 31 32 32 9 9 33 33 1 1 13 13 12 12 34 34 12 12 35 35 4 4 18 18 5 5 20 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 24 24 24 17 17 25 25 25 20 20 26 26 26 21 21 27 27 27 23 23 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 13 17 37 38 39 15 16 40 41 42 18 21 43 44 45 20 22 47 48 49 7 14 14 15 14 15 3 10 3 10 16 30 16 30 23 31 32 23 31 32 17 33 17 33 3 8 3 8 3 8 18 19 18 19 18 19 20 34 20 34 22 35 22 35 1 17 1 17 6 7 6 7 6 7 2 16 2 16 2 15 2 15 4 21 4 21 21 36 21 36 5 22 5 22 19 36 19 36 10.7185 -170.4156 57.6816 -66.8622 175.5343 -177.5819 3.0467 61.0565 -61.7575 179.6822 16.8583 -164.4125 -66.2329 58.3366 175.691 3.8029 -176.7679 60.6636 179.4676 -61.924 -0.7975 177.7361 -1.589 179.8271 177.5481 -1.0358 70.6069 -109.2759 -108.5531 71.5641 0.1408 -179.3216 179.3042 -0.1581 162.1524 -73.4304 40.1664 -19.2936 105.1236 -141.2795 1.0424 -178.5507 -177.5129 2.894 -96.0431 83.8403 25.8024 -154.3143 141.7118 -38.4049 -74.7956 105.3367 164.3337 -15.534 48.0259 -131.8418 -179.5316 0.0408 0.3364 179.9088 179.1041 -1.0294 -0.7631 179.1035 179.564 0.7431 -0.9808 -179.8017 139.3985 -42.2934 15.8045 -165.8873 -96.7484 81.5598 -179.5941 -0.168 0.0126 179.4387 -0.3307 -179.6637 178.6016 -0.7314 179.0072 0.3299 -0.5612 -179.2385 0.515 -179.6754 -179.3534 0.4563 0.0287 -179.3672 178.8221 -0.5738 -179.3286 0.8581 0.1522 -179.6611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18099 LenP2D= 55657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.87D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00241 0.00307 0.00513 0.00583 0.00676 0.00839 0.01066 0.01084 0.01399 0.01460 0.01641 0.01714 0.01850 0.01899 0.01910 0.01988 0.02005 0.02011 0.02032 0.02053 0.02073 0.02091 0.02101 0.02109 0.02125 0.02159 0.02194 0.02259 0.02550 0.02993 0.03839 0.04106 0.05221 0.05288 0.05988 0.06531 0.06705 0.09861 0.09939 0.10015 0.10047 0.10066 0.10435 0.10619 0.10659 0.10688 0.10730 0.14036 0.14154 0.15573 0.15861 0.15900 0.15935 0.15953 0.15983 0.15997 0.16004 0.16008 0.16011 0.16031 0.16042 0.16056 0.16113 0.16135 0.16217 0.16576 0.16769 0.21197 0.21872 0.22605 0.23017 0.23482 0.23881 0.24181 0.24564 0.24699 0.24778 0.24882 0.25054 0.25219 0.25454 0.25633 0.25901 0.26356 0.28381 0.29469 0.30228 0.31105 0.31314 0.31715 0.32130 0.32404 0.32909 0.33303 0.33645 0.33919 0.33985 0.34060 0.34100 0.34120 0.34195 0.34231 0.34300 0.34328 0.34388 0.34505 0.34762 0.34768 0.34848 0.34938 0.35011 0.35354 0.36259 0.37712 0.38282 0.38617 0.39044 0.39295 0.40024 0.41605 0.42483 0.43377 0.44706 0.45137 0.45203 0.45749 0.46612 0.47005 0.47215 0.47611 0.48450 0.49553 0.50206 0.53878 0.54326 0.62329 0.69045 0.76797 0.87162 1.00750 RFO step: Lambda=-1.43175357D-07. 1 2 3 0.00187409 0.00000470 0.00000000 0.00000194 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 2.65881 2.77422 2.62894 2.79226 2.40651 2.65044 2.78359 2.65762 2.79272 2.64360 1.88092 2.36328 2.70880 2.81883 2.68840 2.86747 2.65957 2.91123 2.88839 2.08954 2.09391 2.67819 2.67318 2.65695 2.06207 2.87856 2.09218 2.08403 2.67456 2.06930 2.70621 2.67110 2.06894 2.67032 2.07260 2.70592 2.66559 2.06886 2.09284 2.09103 2.07833 2.08559 2.07938 2.08025 2.08604 2.09058 2.07864 2.09303 2.08034 2.08181 2.04653 2.12937 2.04859 2.05737 1.90507 2.13157 2.06821 2.08341 2.15912 2.06537 2.05868 2.00047 1.83569 1.92083 1.92588 1.91136 1.86380 2.12562 2.06133 2.09621 2.09824 2.10836 2.07655 2.14304 2.06859 2.07070 1.99414 1.91900 1.95417 1.86810 1.85119 1.87087 2.15089 2.10161 2.03066 2.15927 2.05222 2.07141 1.99509 2.22066 2.06636 2.11377 2.08206 2.08656 2.09748 2.09678 2.08866 2.15666 2.03725 2.08894 2.17106 2.03575 2.07335 2.11565 2.11851 2.04901 2.12385 1.91793 2.24048 1.94134 1.94127 1.83246 1.91488 1.91307 1.91931 1.93549 1.93827 1.81506 1.91088 1.92670 1.93610 1.94690 1.93983 1.82737 1.90048 1.92784 1.92085 1.92578 1.82888 1.93765 1.91661 1.91895 1.93435 -0.08467 3.03069 1.14933 -0.99086 -3.06606 -2.82247 0.37034 0.87678 -1.25210 2.94770 -0.02957 3.08427 -0.99077 1.13383 -3.07606 0.90832 -2.31814 1.02431 3.08636 -1.10770 -0.05454 3.12945 0.03785 -3.10937 -3.10578 0.03019 0.13096 -3.00262 -3.00859 0.14103 -0.00819 3.08840 3.13143 -0.05516 1.08997 -3.09259 -1.01487 -2.04602 0.05461 2.13233 -0.01336 3.13503 3.12293 -0.01187 -2.07072 1.06314 0.04757 -3.10175 2.04919 -1.10013 0.59021 -2.56096 -1.47788 1.65414 2.75852 -0.39265 -3.14140 -0.04292 0.00960 3.10807 -3.11380 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-0.00064 -0.00013 -0.00028 -0.00016 -0.00030 0.00020 0.00012 0.00050 0.00043 -0.00021 -0.00006 -0.00016 -0.00002 2.65880 2.77418 2.62890 2.79223 2.40655 2.65027 2.78362 2.65771 2.79272 2.64339 1.88089 2.36351 2.70866 2.81875 2.68847 2.86758 2.65963 2.91115 2.88871 2.08950 2.09384 2.67819 2.67313 2.65686 2.06206 2.87835 2.09215 2.08407 2.67454 2.06931 2.70633 2.67113 2.06892 2.67041 2.07260 2.70596 2.66550 2.06884 2.09284 2.09104 2.07833 2.08559 2.07936 2.08024 2.08605 2.09057 2.07864 2.09302 2.08035 2.08183 2.04654 2.12979 2.04874 2.05709 1.90507 2.13160 2.06813 2.08346 2.15922 2.06547 2.05848 2.00006 1.83579 1.92129 1.92573 1.91114 1.86408 2.12567 2.06136 2.09613 2.09829 2.10821 2.07664 2.14309 2.06853 2.07071 1.99404 1.91885 1.95408 1.86830 1.85119 1.87104 2.15088 2.10156 2.03072 2.15921 2.05225 2.07144 1.99494 2.22091 2.06629 2.11369 2.08216 2.08655 2.09749 2.09679 2.08864 2.15682 2.03716 2.08889 2.17080 2.03588 2.07348 2.11553 2.11852 2.04912 2.12377 1.91814 2.24033 1.94132 1.94128 1.83246 1.91490 1.91306 1.91929 1.93541 1.93837 1.81492 1.91095 1.92671 1.93612 1.94703 1.93968 1.82741 1.90053 1.92784 1.92078 1.92585 1.82893 1.93761 1.91658 1.91892 1.93433 -0.08449 3.03123 1.14915 -0.99107 -3.06626 -2.82701 0.36510 0.88101 -1.24798 2.95182 -0.03225 3.08191 -0.98841 1.13624 -3.07379 0.90900 -2.31738 1.02293 3.08501 -1.10907 -0.05472 3.12994 0.03755 -3.10968 -3.10597 0.02998 0.12967 -3.00354 -3.00998 0.14001 -0.00804 3.08849 3.13167 -0.05498 1.08961 -3.09287 -1.01510 -2.04636 0.05435 2.13211 -0.01342 3.13507 3.12286 -0.01184 -2.06882 1.06469 0.04912 -3.10056 2.05133 -1.09835 0.58993 -2.56083 -1.47792 1.65451 2.75836 -0.39239 -3.14087 -0.04217 0.00972 3.10842 -3.11406 0.00270 0.01849 3.13524 3.08446 -0.03100 -0.01202 -3.12747 -3.00995 0.17840 1.14457 -1.95027 -0.84891 2.33943 -3.12140 -0.02552 0.01356 3.10944 0.01898 -3.07027 3.13605 0.04679 3.07873 -0.03465 -0.01986 -3.13324 -0.02180 3.12502 -3.13867 0.00815 -0.02914 -3.08425 3.08614 0.03104 -3.06493 0.07164 -0.00318 3.13338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000019 0.007553 0.001875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.462799e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 10 12 12 13 13 14 14 14 15 15 16 18 18 19 19 20 21 22 24 24 24 25 25 25 26 26 26 27 27 27 16 24 17 25 11 20 26 21 27 23 46 23 9 11 13 14 15 11 12 28 29 18 19 16 30 23 31 32 17 33 17 20 34 22 35 21 22 36 37 38 39 40 41 42 43 44 45 47 48 49 1.407 1.4681 1.3912 1.4776 1.2735 1.4026 1.473 1.4063 1.4778 1.3989 0.9953 1.2506 1.4334 1.4917 1.4226 1.5174 1.4074 1.5406 1.5285 1.1057 1.108 1.4172 1.4146 1.406 1.0912 1.5233 1.1071 1.1028 1.4153 1.095 1.4321 1.4135 1.0948 1.4131 1.0968 1.4319 1.4106 1.0948 1.1075 1.1065 1.0998 1.1036 1.1004 1.1008 1.1039 1.1063 1.1 1.1076 1.1009 1.1016 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 17 20 21 23 9 9 11 8 8 14 11 11 11 12 12 28 3 3 8 10 10 18 8 8 16 9 9 9 23 23 31 9 9 17 1 1 13 2 2 15 12 12 20 12 12 22 4 4 18 5 5 20 19 19 21 6 6 7 1 1 1 37 37 38 2 2 2 40 40 41 4 4 4 43 43 44 5 5 5 47 47 48 1 2 4 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 26 27 46 11 13 13 14 15 15 12 28 29 28 29 29 8 10 10 18 19 19 16 30 30 23 31 32 31 32 32 17 33 33 13 17 17 15 16 16 20 34 34 22 35 35 18 21 21 20 22 22 21 36 36 7 14 14 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 47 48 49 48 49 49 117.2578 122.0041 117.3757 117.8784 109.1523 122.1298 118.4998 119.3703 123.7084 118.337 117.9539 114.6184 105.177 110.0556 110.3449 109.5127 106.788 121.7889 118.1057 120.1039 120.22 120.8003 118.9775 122.7873 118.5213 118.6426 114.2558 109.9507 111.9659 107.0342 106.0651 107.1932 123.2372 120.4136 116.3482 123.717 117.5833 118.6831 114.3103 127.2342 118.3934 121.11 119.2932 119.5512 120.1768 120.1365 119.6715 123.5677 116.726 119.6875 124.3924 116.6398 118.794 121.2179 121.3817 117.3997 121.6877 109.8894 128.3703 111.2304 111.2264 104.9922 109.7144 109.6109 109.9682 110.8955 111.0546 103.9952 109.4855 110.3918 110.9301 111.549 111.1443 104.7008 108.8894 110.4572 110.0564 110.3391 104.7873 111.0189 109.8137 109.9475 110.8302 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 24 24 16 16 16 25 25 17 17 17 26 26 20 20 20 27 27 21 21 21 46 46 11 11 13 13 9 9 13 13 9 9 11 11 8 8 8 15 15 15 8 8 14 14 12 12 28 28 29 29 11 11 28 28 29 29 10 10 19 19 10 10 18 18 8 8 30 30 9 9 31 31 32 32 9 9 33 33 1 1 13 13 12 12 34 34 12 12 35 35 4 4 18 18 5 5 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 24 24 24 17 17 25 25 25 20 20 26 26 26 21 21 27 27 27 23 23 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 13 17 37 38 39 15 16 40 41 42 18 21 43 44 45 20 22 47 48 49 7 14 14 15 14 15 3 10 3 10 16 30 16 30 23 31 32 23 31 32 17 33 17 33 3 8 3 8 3 8 18 19 18 19 18 19 20 34 20 34 22 35 22 35 1 17 1 17 6 7 6 7 6 7 2 16 2 16 2 15 2 15 4 21 4 21 21 36 21 36 5 22 5 22 19 36 19 -4.8512 173.6459 65.8517 -56.7722 -175.672 -161.7158 21.2188 50.2359 -71.7398 168.8906 -1.6945 176.7154 -56.7669 64.9638 -176.2453 52.043 -132.8194 58.6885 176.8355 -63.4667 -3.1249 179.3041 2.1686 -178.1539 -177.9479 1.7296 7.5032 -172.0372 -172.3793 8.0802 -0.4693 176.9525 179.4175 -3.1607 62.4506 -177.1926 -58.148 -117.2281 3.1287 122.1733 -0.7656 179.6238 178.9307 -0.6799 -118.6437 60.9134 2.7256 -177.7172 117.41 -63.0329 33.8167 -146.7321 -84.6762 94.775 158.0515 -22.4973 -179.989 -2.4592 0.5498 178.0796 -178.4073 0.168 1.0506 179.626 176.6953 -1.7863 -0.7235 -179.2051 -172.5399 10.0964 65.4901 -111.8736 -48.7117 133.9247 -178.8284 -1.4842 0.7969 178.1412 1.0907 -175.8691 179.6658 2.706 176.4038 -1.9613 -1.1196 -179.4848 -1.2416 179.0665 -179.8236 0.4846 -1.681 -176.7213 176.7938 1.7536 -175.5955 4.1083 -0.1734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:27,26,25,24,19,22,10,18,15,14,13,12,9,8,11,21,20,17,16,23,3,6,7,5,4,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,23.1/rA:49OOO1OOOO1C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s3s8s10;s10;s8;s9;s9;s1s13;s2s15s16;s12;s12;s4s18;s5s20;s19s21;s6s7s14;s1;s2;s4;s5;s10;s10;s13;s14;s14;s15;s18;s19;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857434 0.000000 5.758083 6.386991 0.000000 7.472583 6.755706 6.339166 0.000000 9.733617 9.251702 6.907203 2.864496 0.000000 7.582849 5.975091 5.173998 5.452690 6.330883 0.000000 6.564055 4.770320 5.590788 3.849286 5.607426 2.234967 0.000000 3.725238 4.160952 2.377333 5.287259 6.825305 4.805458 4.358687 0.000000 4.201020 3.617319 3.149780 4.860583 6.571436 3.595659 3.071814 1.401725 0.000000 5.512648 6.467483 2.391209 4.972249 5.678402 6.099583 5.695359 2.554644 3.564345 0.000000 4.953869 5.660429 1.207976 5.471867 6.389775 5.178219 5.094234 1.499612 2.527801 1.520337 0.000000 6.379425 6.820318 3.245520 3.721163 4.175781 5.598737 5.047199 3.261026 3.766741 1.503698 2.481091 0.000000 2.462963 3.735276 3.356860 6.070494 7.862470 6.017101 5.339680 1.405181 2.440323 3.205033 2.490945 4.168576 0.000000 5.702869 4.835564 3.180823 4.598559 5.818102 2.343981 2.465815 2.507677 1.502517 3.888984 2.915258 3.680638 3.807525 0.000000 3.666894 2.305546 4.458078 5.289331 7.408111 3.985932 3.045804 2.420092 1.402961 4.752768 3.806216 4.941478 2.807100 2.533378 0.000000 1.385145 2.507446 4.597266 6.433512 8.582555 6.259989 5.335152 2.422283 2.819430 4.488951 3.777042 5.257592 1.390750 4.321011 2.443737 0.000000 2.375802 1.368652 5.053464 6.067847 8.371730 5.374225 4.321120 2.800074 2.433674 5.138199 4.299325 5.585791 2.435307 3.817656 1.399425 1.426764 0.000000 6.066909 6.101630 4.113351 2.455352 3.746538 5.202534 4.142477 3.324252 3.446044 2.517232 3.169965 1.407790 4.167634 3.442673 4.346253 4.947314 5.021283 0.000000 7.749860 8.124889 3.833876 4.182197 3.618252 6.014115 5.765809 4.475095 4.883567 2.515921 3.446169 1.396646 5.473080 4.446642 6.129349 6.609988 6.895492 2.429713 0.000000 7.230277 6.892524 5.237661 1.380042 2.513833 5.263287 4.088058 4.566534 4.387726 3.798823 4.430583 2.426225 5.469994 4.052595 5.154097 6.112619 5.967659 1.393270 2.805206 0.000000 8.489223 8.215037 5.635146 2.373211 1.375420 5.725565 4.975141 5.522251 5.403216 4.311830 5.051335 2.808178 6.541791 4.783389 6.330567 7.334115 7.236550 2.439799 2.426211 1.425620 0.000000 8.701475 8.747106 5.029400 3.661654 2.312272 6.078567 5.738982 5.472458 5.600357 3.803619 4.641050 2.425039 6.529949 4.946300 6.739133 7.533158 7.624644 2.808501 1.399167 2.440226 1.399480 0.000000 6.489241 4.975857 4.660446 4.389576 5.740427 1.375059 1.209765 3.803553 2.532132 5.171815 4.367234 4.665072 4.959679 1.496239 2.905138 5.165505 4.297982 4.076169 5.314497 4.245756 4.976172 5.458080 0.000000 1.448780 4.295725 5.899659 8.293936 10.352640 8.608629 7.731421 4.260726 5.092305 5.577910 5.168057 6.678803 2.859197 6.558034 4.856646 2.419081 3.696386 6.614108 7.995303 7.884470 9.049145 9.083752 7.542397 0.000000 2.542768 1.451844 7.331745 7.848396 10.423414 7.415705 6.193975 5.106945 4.851211 7.295468 6.577568 7.806272 4.320526 6.177952 3.654796 2.933518 2.423728 7.133805 9.163974 7.996447 9.355402 9.862633 6.415045 3.859131 0.000000 6.509850 5.513787 6.407124 1.452012 4.288479 5.214423 3.218476 4.872910 4.282199 5.207262 5.451920 4.263497 5.475720 4.326850 4.350494 5.547435 5.009126 2.863162 5.074001 2.419061 3.687193 4.845723 3.993659 7.489949 6.577505 0.000000 9.958068 9.161891 7.823118 2.549519 1.450096 6.457887 5.409854 7.369742 6.918692 6.595024 7.204924 5.114006 8.340548 6.219914 7.515231 8.853172 8.465472 4.323808 4.843921 2.934014 2.423474 3.655776 5.830728 10.722657 10.328589 3.844533 0.000000 6.280527 7.461597 2.567185 5.843110 6.129561 6.871383 6.684547 3.450217 4.529708 1.112150 2.157683 2.164035 3.997156 4.741694 5.762235 5.349822 6.113450 3.428940 2.624860 4.578667 4.818329 4.014735 6.072499 6.134839 8.229837 6.223563 7.202867 0.000000 4.890896 6.167125 3.214854 5.091194 6.159706 6.770061 6.062215 2.699460 3.830182 1.109577 2.180265 2.153249 2.867445 4.489122 4.785524 4.058805 4.889937 2.745093 3.304285 4.081838 4.801957 4.482438 5.701711 4.852948 6.823558 5.161487 6.948976 1.768909 0.000000 2.748012 4.651979 3.468159 6.666086 8.278510 6.941121 6.335176 2.158027 3.418829 3.101834 2.669446 4.329760 1.088599 4.664769 3.895542 2.159000 3.429820 4.573335 5.571700 5.944367 6.921218 6.751495 5.915923 2.558779 5.012237 6.202476 8.871009 3.659727 2.587918 0.000000 6.133349 5.379881 2.888032 5.637595 6.543020 2.376954 3.315899 2.896936 2.146135 4.270626 3.057822 4.270927 4.181957 1.123695 3.155758 4.775598 4.359819 4.331672 4.872946 4.982554 5.528999 5.471509 2.160810 6.885404 6.680362 5.443278 7.061547 4.940536 4.993156 4.951259 0.000000 6.208651 5.657509 2.922574 4.031425 4.880058 2.895579 2.929526 2.708213 2.171613 3.242189 2.610417 2.755175 4.083570 1.123007 3.379501 4.836973 4.553051 2.676059 3.364973 3.238738 3.792369 3.839168 2.120795 6.925634 6.948677 4.101902 5.459220 4.036717 3.987013 4.776347 1.769293 0.000000 4.517899 2.461134 5.266619 5.369572 7.528003 3.533064 2.478757 3.422479 2.182401 5.639056 4.705801 5.620717 3.899863 2.777004 1.093232 3.423818 2.142647 4.882917 6.712212 5.443770 6.594153 7.143743 2.563725 5.803600 3.912133 4.342267 7.470667 6.661534 5.740513 4.988409 3.395253 3.721071 0.000000 5.089649 5.125952 4.224563 2.735662 4.660098 5.251717 3.923592 2.816168 2.927722 2.711678 3.126704 2.162844 3.428340 3.352407 3.588748 4.020765 4.086400 1.088880 3.411882 2.159752 3.432236 3.897289 3.979178 5.731458 6.096176 2.568271 5.011287 3.769199 2.612498 3.936799 4.324105 2.913715 4.196454 0.000000 8.210907 8.802005 3.740413 5.270818 4.463694 6.602443 6.621476 4.895743 5.465167 2.732182 3.622566 2.163874 5.853652 5.026886 6.788345 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6.118734 7.432266 7.396443 8.521178 8.523335 7.647486 1.093555 4.551463 7.174364 10.243000 5.548664 4.179412 2.300953 7.024645 6.806766 6.143618 5.283152 7.734419 9.521910 1.814302 0.000000 1.985468 4.654151 6.986090 9.118188 11.292923 9.492721 8.533740 5.307975 6.038991 6.645213 6.262509 7.714772 3.913802 7.526366 5.633029 3.258225 4.350778 7.576983 9.043712 8.805412 10.013143 10.104694 8.422965 1.097902 3.875325 8.227804 11.592070 7.194774 5.873074 3.653595 7.866307 7.944105 6.491668 6.648988 9.371552 11.127049 1.805916 1.804756 0.000000 2.336372 2.096700 7.216589 8.576148 11.027521 7.747564 6.790058 5.165197 5.069039 7.411048 6.578705 8.101839 4.261990 6.431883 4.002680 2.926206 2.730330 7.600146 9.450934 8.579522 9.891936 10.267325 6.835266 3.441811 1.094650 7.382179 11.046776 8.257326 6.959598 4.836635 6.774640 7.233242 4.384244 6.596554 9.986677 11.322944 3.792917 4.329005 3.384922 0.000000 2.255261 2.097068 7.456790 7.593469 10.222757 7.914203 6.500533 5.163915 5.092805 7.081055 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5.920610 8.606430 6.901748 4.283527 5.142485 4.941810 5.160537 4.564875 2.864921 6.638948 4.895079 2.454952 3.758699 5.138290 4.271000 5.421167 5.202526 4.629558 7.247633 0.000000 2.782642 1.477602 7.615972 8.430776 9.037419 8.459213 7.298760 5.268523 4.965035 7.428371 6.729438 7.464454 4.461318 6.229994 3.728743 3.074542 2.509490 7.580372 7.800364 8.009679 8.357098 8.245374 7.252296 4.155495 0.000000 6.876369 7.355795 5.342500 1.473013 4.329656 5.452712 3.324274 5.131896 5.425549 5.217470 5.041243 4.279714 5.516605 5.632343 6.061160 6.139903 6.424647 2.864624 5.117552 2.457008 3.755836 4.901301 4.572042 6.946996 8.389672 0.000000 8.035816 9.722042 8.123921 2.921458 1.477842 9.433318 7.284047 7.667463 8.536491 6.681313 7.428713 5.183974 7.371057 9.212349 9.059442 7.968174 8.841585 4.458850 4.829739 3.106432 2.470932 3.603783 8.445445 7.340642 10.235438 4.291694 0.000000 6.322615 7.654858 2.431180 5.445642 6.261118 5.630809 4.735314 3.493338 4.676914 1.105735 2.118467 2.175789 4.035912 5.033549 5.910894 5.441686 6.265894 3.039090 3.117050 4.325207 4.870372 4.365072 4.899383 6.014385 8.482793 5.564073 6.990528 0.000000 4.937648 6.635961 3.126415 5.872727 6.229921 6.425351 5.343986 2.941513 4.324790 1.108048 2.184461 2.166884 2.923863 5.148141 5.283996 4.252542 5.295418 3.432957 2.664947 4.611089 4.873476 4.065517 5.449467 4.529262 7.235706 6.179172 7.271944 1.777125 0.000000 2.718427 4.668728 3.964491 5.297282 5.633596 6.532681 5.009701 2.167277 3.438431 2.531910 2.697625 2.577207 1.091198 4.761402 3.871313 2.153692 3.427406 3.350084 2.924316 4.205808 4.450549 3.886979 5.258030 2.500620 5.151665 5.639330 6.870664 3.628451 2.282503 0.000000 6.197043 4.716228 3.856970 7.196116 9.338361 2.663538 3.120911 3.496229 2.162107 5.679414 4.151511 6.332947 4.614984 1.107136 2.563657 4.835703 3.978883 6.009893 7.594269 7.029361 8.211133 8.436166 2.129361 7.221301 6.145765 6.252959 9.997168 6.139191 6.181863 5.592647 0.000000 6.336980 5.576882 2.433217 7.155131 9.114279 2.514749 3.211040 2.934053 2.184176 4.543572 3.033588 5.522869 4.273320 1.102822 3.263717 4.938016 4.523029 5.476902 6.816550 6.722504 7.841583 7.858872 2.113367 7.100880 6.874586 6.363481 9.803939 4.808181 5.010824 5.049858 1.778706 0.000000 4.564212 2.490625 5.036046 7.265693 8.990164 4.766650 4.255355 3.441978 2.177191 6.059333 4.729737 6.462498 3.874923 2.702232 1.095028 3.418966 2.139604 6.240666 7.455710 7.049224 8.001865 8.163884 3.797482 5.846427 3.932470 6.602097 9.860100 6.843198 6.321752 4.965567 2.283921 3.491539 0.000000 5.706091 6.542105 3.075658 2.737591 4.675097 4.544600 2.598825 3.137625 3.868222 2.747136 2.641419 2.173844 3.713928 4.223354 4.881175 4.770753 5.302437 1.094835 3.430055 2.173268 3.451607 3.906304 3.500363 5.693136 7.569370 2.514120 5.185370 3.119954 3.767098 3.724540 5.158030 4.671121 5.675099 0.000000 5.281603 7.664316 5.185260 5.329501 4.571838 8.211652 6.632696 4.660103 6.079375 2.771937 4.165483 2.182165 4.098534 7.075586 6.808931 5.145942 6.461856 3.438170 1.096773 3.929763 3.447168 2.175795 7.123459 4.272258 7.997261 6.191034 5.732593 3.257252 2.446908 3.061376 8.083196 7.170922 7.893909 4.341853 0.000000 6.051857 8.526827 6.968993 4.558023 2.562109 9.457317 7.483216 6.215747 7.486004 4.749188 5.953001 3.451598 5.510315 8.518507 8.019369 6.229848 7.514398 3.906127 2.192378 3.426365 2.147001 1.094792 8.300660 4.892704 8.750131 5.857283 3.789186 5.225505 4.780923 4.589613 9.446836 8.865925 9.048355 5.000780 2.526182 0.000000 2.135228 4.937164 6.181625 6.843837 6.361852 8.706638 7.170700 4.248701 5.256917 4.578795 4.939283 4.444138 2.881824 6.716394 5.183382 2.809132 4.170141 5.291593 4.086136 5.762507 5.512051 4.697416 7.405652 1.107483 4.724526 7.446609 7.792352 5.594681 3.948547 2.304219 7.376963 7.011343 6.184127 5.865700 3.825958 4.924290 0.000000 2.134445 4.836228 6.109949 5.322541 4.822000 8.277257 6.394668 4.133143 5.096755 4.492442 4.850606 3.817735 2.819643 6.526454 5.030543 2.744069 4.064133 4.266457 3.461989 4.393310 4.116468 3.638787 6.907058 1.106526 4.832665 6.038422 6.235787 5.543998 4.262076 2.301527 7.187724 7.044257 6.015930 4.924177 3.669867 3.961280 1.810440 0.000000 2.049413 4.825914 7.511678 7.024615 6.298172 9.628472 7.879631 5.354251 6.129240 5.998123 6.259489 5.531045 3.936972 7.637510 5.731012 3.329908 4.472416 6.062066 5.073165 6.172125 5.790773 5.227827 8.257408 1.099804 4.273304 7.715509 7.738447 7.055717 5.550670 3.594692 8.152636 8.133449 6.602603 6.667585 5.026247 5.301117 1.803800 1.806973 0.000000 2.705115 2.136495 7.549539 8.885386 9.340102 8.728924 7.680039 5.246792 5.091905 7.262628 6.640171 7.445235 4.369036 6.397892 3.991604 3.074473 2.775469 7.761616 7.715320 8.304166 8.578004 8.286756 7.542075 3.961298 1.103649 8.910478 10.611091 8.300836 6.917967 4.967870 6.397455 6.887837 4.316461 7.803570 7.763386 8.746040 4.296591 4.817429 4.085958 0.000000 2.428644 2.135962 7.897341 7.987401 8.350914 8.873167 7.457507 5.488855 5.379501 7.431721 6.906574 7.253638 4.502719 6.727491 4.249765 3.108994 2.915529 7.333017 7.440941 7.587286 7.800585 7.719909 7.589970 3.631884 1.100361 8.097668 9.567814 8.520798 7.250446 5.037335 6.746674 7.435003 4.589303 7.445991 7.673487 8.142616 4.388275 4.242790 3.568032 1.799727 0.000000 3.873734 2.044958 8.467477 9.272984 9.971432 9.000254 7.970882 6.180725 5.696005 8.449128 7.660669 8.504310 5.488934 6.822354 4.358169 4.119778 3.340909 8.549316 8.877817 8.951569 9.341260 9.293870 7.867258 5.222033 1.100819 9.146832 11.126936 9.487171 8.283518 6.228085 6.572396 7.485516 4.299138 8.473721 9.094492 9.799766 5.799554 5.890469 5.248945 1.810108 1.813290 0.000000 6.075277 6.313106 4.806789 2.140750 4.805798 4.818834 2.562188 4.305771 4.446088 4.886704 4.454334 4.124904 4.726912 4.713015 4.997207 5.248752 5.402195 2.802444 5.087204 2.751591 4.085530 5.065440 3.785127 6.331516 7.406753 1.103887 5.047945 5.377555 5.801938 5.021196 5.277184 5.534416 5.508581 2.269976 6.109171 6.063364 6.859399 5.528053 7.132846 7.946020 7.186820 8.138258 0.000000 7.493139 7.957069 4.926533 2.137586 4.868206 4.991102 3.124279 5.228782 5.548666 5.014990 4.849649 4.252344 5.826652 5.531670 6.394034 6.634382 6.921950 2.888103 5.224116 2.804182 4.150237 5.172645 4.310764 7.539796 9.062990 1.106287 4.720663 5.149180 6.063023 5.923060 6.226062 6.119791 6.933952 2.342266 6.257923 6.169662 7.907968 6.652372 8.388513 9.509354 8.858583 9.841512 1.798098 0.000000 7.595966 7.890792 6.348804 2.049891 4.741300 6.033404 4.020223 6.090061 6.240359 6.315538 6.093398 5.346825 6.442913 6.377507 6.743507 6.924397 7.097847 3.935471 6.098452 3.327734 4.460819 5.726969 5.258903 7.716983 8.916444 1.099968 4.457870 6.656153 7.267891 6.612550 6.868789 7.174654 7.167947 3.608039 7.185622 6.603210 8.309290 6.802318 8.404463 9.535647 8.582345 9.593828 1.810323 1.807885 0.000000 8.485797 7.730692 3.870130 6.349046 8.956940 0.995341 2.386251 5.075273 4.502118 5.898579 4.737796 6.327385 6.401355 3.265506 5.507157 7.148083 6.767228 5.596716 7.731351 6.491800 7.885049 8.402514 1.965035 9.100724 9.160370 5.097936 9.128295 5.839660 6.827859 7.013614 3.565031 3.444899 5.549754 4.506989 8.429341 9.496833 9.240284 8.664782 10.117124 9.484094 9.493323 9.716342 4.627449 4.515737 5.588916 0.000000 8.643195 10.401300 8.110354 3.394960 2.132745 9.564009 7.540820 7.947865 8.895189 6.624582 7.502995 5.190687 7.748039 9.487108 9.559106 8.500007 9.422758 4.576877 4.811988 3.389722 2.763066 3.676299 8.665932 7.883579 10.957499 4.679447 1.107581 6.767298 7.228987 7.176108 10.340671 9.977142 10.393412 5.311515 5.649035 3.831841 8.203032 6.786908 8.347544 11.262937 10.341764 11.888473 5.517051 4.862496 4.938183 9.214296 0.000000 8.585825 10.326668 9.173666 3.852704 2.055821 10.444628 8.258212 8.583467 9.435735 7.671034 8.431450 6.154611 8.179993 10.169977 9.858963 8.660729 9.541375 5.484936 5.668801 4.111840 3.340627 4.342962 9.432951 7.839395 10.736022 5.189972 1.100867 8.020557 8.195355 7.664127 10.917652 10.800625 10.643221 6.226412 6.499891 4.301674 8.350202 6.753017 8.100188 11.141537 9.986409 11.595993 5.920994 5.702889 5.209753 10.139773 1.806997 0.000000 8.055629 9.431548 7.853020 2.253220 2.136712 8.785348 6.639491 7.445234 8.162883 6.711854 7.253233 5.268674 7.289961 8.723236 8.678328 7.857862 8.578036 4.284285 5.201427 2.918352 2.804384 4.139434 7.848139 7.549751 10.063289 3.457561 1.101648 7.023138 7.424060 6.940883 9.445529 9.374887 9.396411 4.811016 6.203966 4.548821 8.071414 6.451370 8.011095 10.523171 9.444263 10.903932 4.299703 3.941162 3.459244 8.421958 1.809117 1.813300 0.000000 0.2114529 0.1428445 0.1084393 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= 297 297 298 299 300 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18127 LenP2D= 55431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.75D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 300 300 300 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1299.72899619574 -1299.76058167964 -0.031585483898 -1300.06286698904 -0.302285309400 -1299.97579703910 0.087069949943 -1300.16701863155 -0.191221592451 -1300.17792750638 -0.010908874835 -1300.17934039443 -0.001412888046 -1300.17955404416 -0.000213649732 -1300.17957023926 -0.000016195098 -1300.17939794879 0.000172290473 -1300.17940343146 -0.000005482676 -1300.17939919084 0.000004240619 -1300.17940496396 -0.000005773114 -1300.17940512459 -0.000000160631 -1300.17940512643 -0.000000001842 -1300.17940512674 -0.000000000311 -1300.17940512682 -0.000000000079 -1300.17940512674 0.000000000080 -1300.17940513 18 1.295733768400e+03 -8.180226193320e+03 3.014506286212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09747258e+00 1.44895734e+00 -6.71187191e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 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 0.002049850 0.007429888 0.004674265 0.003084652 -0.000932178 -0.006649878 0.014509681 -0.057531194 0.054573634 0.001834219 0.003805177 -0.006364514 -0.004355445 -0.001725049 0.000389917 0.004790760 -0.027195767 0.012286741 -0.015169789 0.032156649 -0.059161112 -0.001479706 0.001657629 0.003310872 -0.000755987 -0.003427554 -0.005556042 -0.001449433 0.020050094 0.016357290 -0.009786361 0.051105028 -0.043411705 0.005156704 0.005176883 0.001064644 -0.005101728 0.000000115 0.004666263 -0.003516380 -0.005624264 0.022242341 -0.003708742 -0.003286938 0.004290125 0.003521529 -0.006845134 -0.013609849 -0.009677887 -0.009189759 0.005704866 0.002693309 0.002818288 0.001859979 -0.004651400 -0.003503732 0.008040609 -0.011683438 -0.006002239 0.002509745 -0.000066309 0.000432507 0.013348181 0.002553415 0.000342758 0.006406034 0.010525508 -0.026129423 0.044141809 0.006907139 0.004889362 -0.010637805 0.007480731 -0.001889987 -0.016586820 -0.003754924 -0.004922066 -0.007348169 -0.015529085 -0.005925803 -0.004820000 0.000856863 -0.004651267 -0.003641429 0.002107538 -0.002814593 -0.002459450 -0.000090655 0.003149495 0.002621787 -0.005561533 0.002862699 -0.010908363 0.006643021 -0.000879884 -0.005100904 0.000989873 0.002064454 -0.000199872 0.001996527 0.001368453 -0.001744296 0.001147538 0.000717119 0.004091439 -0.002578989 -0.001319700 -0.000919838 0.001637274 -0.001458577 0.008326331 -0.005481152 0.005458339 0.005302328 0.000622371 0.005633819 0.006600820 0.005060824 0.003451858 -0.000437212 0.003273426 0.004226782 -0.002143336 0.005471842 0.004694073 -0.003065867 0.005113784 0.008648013 -0.001292820 0.003603923 0.000898602 -0.001242372 0.006370806 0.002583145 -0.005450892 -0.001124692 0.004402362 -0.001105456 0.000338663 -0.002231799 -0.005997292 -0.003186239 -0.002147841 -0.007267839 -0.001631897 -0.000388842 -0.005686887 0.059161112 0.012804807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1300.22388603645 -1300.22392919478 -0.000043158330 -1300.22392860073 0.000000594041 -1300.22393105682 -0.000002456085 -1300.22392738969 0.000003667127 -1300.22393140839 -0.000004018696 -1300.22392964398 0.000001764408 -1300.22393167538 -0.000002031404 -1300.22393174794 -0.000000072559 -1300.22393174990 -0.000000001955 -1300.22393175004 -0.000000000146 -1300.22393175001 0.000000000031 -1300.22393175012 -0.000000000109 -1300.22393175 13 1.294142288003e+03 -8.112185916900e+03 2.981812545657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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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0.113500 0.119050 0.132989 0.134200 0.143143 0.145011 0.152172 0.152937 0.156513 0.162416 0.165636 0.171074 0.172981 0.173862 0.176122 0.178077 0.180356 0.185670 0.187906 0.188623 0.193699 0.198564 0.203220 0.205622 0.211650 0.214126 0.226045 0.226844 0.236671 0.240342 0.240598 0.247026 0.251291 0.257827 0.259542 0.262897 0.270644 0.272762 0.280849 0.288186 0.292480 0.300989 0.304422 0.309853 0.314317 0.320564 0.322518 0.325482 0.328978 0.333864 0.338545 0.346934 0.348441 0.359461 0.364479 0.369470 0.371227 0.379171 0.385722 0.392407 0.397282 0.400849 0.409099 0.414117 0.416337 0.422812 0.429668 0.431662 0.433699 0.436518 0.442507 0.449264 0.454317 0.458204 0.463144 0.474772 0.478244 0.484844 0.490277 0.503362 0.516744 0.528727 0.531968 0.543874 0.557524 0.572810 0.584185 0.590387 0.593361 0.600434 0.614529 0.625243 0.630412 0.646865 0.652025 0.652419 0.689403 0.693866 0.703307 0.725685 0.732780 0.739208 0.748705 0.760028 0.772415 0.774739 0.779999 0.795761 0.810702 0.832058 0.835478 0.838690 0.847347 0.855134 0.867794 0.874668 0.876242 0.883207 0.889932 0.900704 0.915093 0.932529 0.938955 0.948416 0.954297 0.968828 0.975748 0.979765 0.995267 1.011089 1.013223 1.036043 1.050354 1.055621 1.064625 1.067454 1.076350 1.086510 1.091201 1.102908 1.106327 1.122067 1.128748 1.140071 1.148164 1.154478 1.158828 1.168790 1.173339 1.191132 1.200249 1.217620 1.224307 1.236541 1.248046 1.270955 1.307981 1.339352 1.397821 1.412707 1.421541 1.492814 1.500678 1.650385 1.705294 1.754781 1.763167 1.776412 1.811035 1.814688 22.266921 22.349546 22.421059 22.509566 22.513633 22.528306 22.535682 22.537767 22.563299 22.590282 22.605544 22.610090 22.655948 22.660370 22.683377 22.707939 22.726411 22.734976 22.801783 22.806525 41.464666 41.541140 41.547158 41.556683 41.565049 41.572339 41.590471 29.115957 29.116492 29.116565 29.116552 29.117349 29.116538 29.116516 15.958076 15.955628 15.955838 15.955285 15.955624 15.958178 15.956174 15.958341 15.958022 15.954802 15.958580 15.952739 15.954418 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0.467740 -0.672369 0.081418 0.539571 -0.492175 -0.671347 -0.594228 0.195164 0.199450 -0.507811 -0.479792 0.228361 0.165883 -0.341804 0.221135 -0.540304 -0.496357 -0.543696 -0.521447 0.262452 0.220979 0.267249 0.257546 0.292681 0.261531 0.290481 0.237513 0.250593 0.218521 0.251797 0.242676 0.225530 0.248242 0.228894 0.263879 0.223563 0.230829 0.374686 0.209203 0.226356 0.261430 0.00000 3.65148743e-01 8.02274909e-01 -5.60478999e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9281 2.0392 -0.0142 2.2405 -148.5001 -143.0840 -154.7891 13.2077 0.4102 14.8645 0.2909 5.7071 -5.9980 13.2077 0.4102 14.8645 2.3470 -55.9247 43.6369 30.0294 -11.0906 -21.6283 -11.2443 -17.0004 -15.7735 -15.0058 -6857.4533 -3985.8435 -1747.9158 308.5828 90.5082 489.1568 182.0030 19.6043 55.6960 -1907.8008 -1495.2450 -1016.5201 -39.3211 -87.5320 83.9644 0 -1300.2239318 4.283E-9 3.442E-5 0.2163074,4.2430879,-4.4593952,9.8196222,0.3049726,11.0514237 C01 [X(C20H22O7)] 0.3651487 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AuxInfo=1/0/N:27,26,25,24,19,22,10,18,15,14,13,12,9,8,11,21,20,17,16,23,3,6,7,5,4,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,23.1/rA:49OOO1OOOO1C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s3s8s10;s10;s8;s9;s9;s1s13;s2s15s16;s12;s12;s4s18;s5s20;s19s21;s6s7s14;s1;s2;s4;s5;s10;s10;s13;s14;s14;s15;s18;s19;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000213713 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:27,26,25,24,19,22,10,18,15,14,13,12,9,8,11,21,20,17,16,23,3,6,7,5,4,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,23.1/rA:49OOO1OOOO1C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s3s8s10;s10;s8;s9;s9;s1s13;s2s15s16;s12;s12;s4s18;s5s20;s19s21;s6s7s14;s1;s2;s4;s5;s10;s10;s13;s14;s14;s15;s18;s19;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23090.inp" -scrdir="/scratch/" chk=000213713-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 000213713 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000058 0.070717 0.024622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.917239e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2536.0071879332 314 736 314 99 99 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 49 49 49 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 0 352.20979999999975 AuxInfo=1/0/N:27,26,25,24,19,22,10,18,15,14,13,12,9,8,11,21,20,17,16,23,3,6,7,5,4,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,23.1/rA:49OOO1OOOO1C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s3s8s10;s10;s8;s9;s9;s1s13;s2s15s16;s12;s12;s4s18;s5s20;s19s21;s6s7s14;s1;s2;s4;s5;s10;s10;s13;s14;s14;s15;s18;s19;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.928726 0.000000 6.148800 6.497119 0.000000 6.565225 7.600513 5.811086 0.000000 6.712160 8.632461 7.457888 2.858763 0.000000 7.907058 7.028999 3.413813 6.620063 9.108253 0.000000 6.346010 5.952263 3.097446 4.417572 6.907908 2.314945 0.000000 3.786941 4.247986 2.418292 5.377419 6.703987 4.474183 3.306521 0.000000 4.273870 3.686692 2.931659 5.979939 7.670567 3.759155 2.957686 1.433433 0.000000 5.221541 6.651873 2.417334 5.035327 5.785830 5.595495 4.415666 2.627465 3.951616 0.000000 4.995432 5.739459 1.273469 5.256756 6.590599 4.276100 3.316487 1.491659 2.560102 1.540560 0.000000 5.053020 6.762128 3.521641 3.768596 4.257580 6.182396 4.502377 3.226601 4.522082 1.528471 2.582897 0.000000 2.480447 3.764997 3.681038 5.435828 6.212558 5.837558 4.408646 1.422638 2.454529 2.969083 2.516052 3.192519 0.000000 5.786755 4.852631 2.769726 6.476518 8.534193 2.393175 2.499869 2.602199 1.517401 4.599840 3.069233 5.307333 3.878015 0.000000 3.715008 2.357892 4.330075 6.567736 8.117824 4.754827 3.907959 2.439383 1.407382 5.063419 3.825942 5.449926 2.780554 2.507062 0.000000 1.406984 2.529252 4.892808 6.075332 6.759510 6.531569 5.102655 2.483357 2.869057 4.370090 3.828917 4.432083 1.405998 4.384074 2.445720 0.000000 2.428242 1.391177 5.162536 6.650832 7.750049 6.073188 4.906479 2.864621 2.483422 5.272554 4.355294 5.459126 2.441403 3.840369 1.415318 1.432066 0.000000 5.414818 6.727944 3.703308 2.481413 3.776743 5.607111 3.645547 3.452259 4.444338 2.554484 2.987665 1.417239 3.635456 5.058842 5.341730 4.703058 5.494786 0.000000 5.143210 7.341770 4.840499 4.233164 3.709757 7.591144 5.842016 4.293791 5.649936 2.559596 3.829106 1.414587 3.838298 6.597559 6.399328 4.897123 6.131135 2.439701 0.000000 5.828547 7.265110 5.091179 1.402551 2.510610 6.619994 4.477234 4.618500 5.508200 3.861843 4.367739 2.465074 4.550117 6.175746 6.197350 5.369712 6.180990 1.413486 2.833035 0.000000 5.937652 7.841934 6.092946 2.413275 1.406350 7.971881 5.847739 5.443343 6.494184 4.383749 5.220031 2.855400 5.051716 7.339530 7.078341 5.790751 6.814825 2.460312 2.460211 1.431908 0.000000 5.601394 7.862185 5.967016 3.702496 2.397181 8.370075 6.398998 5.287178 6.532940 3.856950 4.981603 2.451002 4.728626 7.497759 7.147659 5.561679 6.775147 2.811647 1.413071 2.446589 1.410569 0.000000 6.556656 5.850833 2.763142 5.616981 7.986129 1.398931 1.250593 3.233363 2.553814 4.635622 3.272633 5.096676 4.533167 1.523271 3.593103 5.201987 4.821642 4.517309 6.474515 5.530807 6.845177 7.223818 0.000000 1.468054 4.391441 6.412957 6.344972 5.920610 8.606430 6.901748 4.283526 5.142485 4.941810 5.160537 4.564875 2.864921 6.638948 4.895079 2.454951 3.758699 5.138290 4.271000 5.421166 5.202526 4.629558 7.247633 0.000000 2.782643 1.477601 7.615972 8.430776 9.037419 8.459213 7.298760 5.268523 4.965036 7.428371 6.729438 7.464455 4.461318 6.229994 3.728743 3.074543 2.509490 7.580372 7.800365 8.009680 8.357098 8.245375 7.252296 4.155496 0.000000 6.876368 7.355796 5.342500 1.473013 4.329656 5.452712 3.324274 5.131896 5.425548 5.217470 5.041243 4.279714 5.516605 5.632343 6.061159 6.139903 6.424647 2.864624 5.117552 2.457008 3.755836 4.901301 4.572042 6.946996 8.389672 0.000000 8.035815 9.722042 8.123921 2.921458 1.477842 9.433318 7.284047 7.667463 8.536491 6.681313 7.428714 5.183975 7.371057 9.212350 9.059442 7.968173 8.841585 4.458851 4.829739 3.106432 2.470932 3.603783 8.445445 7.340642 10.235438 4.291694 0.000000 6.322615 7.654858 2.431180 5.445642 6.261118 5.630808 4.735313 3.493338 4.676913 1.105734 2.118468 2.175788 4.035912 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3.211040 2.934053 2.184176 4.543572 3.033587 5.522869 4.273320 1.102822 3.263717 4.938016 4.523029 5.476902 6.816550 6.722505 7.841583 7.858872 2.113368 7.100880 6.874585 6.363481 9.803939 4.808181 5.010824 5.049857 1.778705 0.000000 4.564212 2.490625 5.036046 7.265692 8.990164 4.766650 4.255355 3.441978 2.177191 6.059333 4.729737 6.462499 3.874923 2.702232 1.095028 3.418967 2.139604 6.240665 7.455710 7.049224 8.001865 8.163884 3.797482 5.846427 3.932470 6.602097 9.860100 6.843197 6.321752 4.965567 2.283922 3.491539 0.000000 5.706091 6.542106 3.075658 2.737591 4.675097 4.544600 2.598825 3.137625 3.868222 2.747136 2.641419 2.173844 3.713928 4.223355 4.881175 4.770753 5.302438 1.094835 3.430055 2.173268 3.451607 3.906304 3.500363 5.693136 7.569370 2.514120 5.185370 3.119953 3.767098 3.724540 5.158031 4.671121 5.675100 0.000000 5.281603 7.664316 5.185260 5.329501 4.571839 8.211651 6.632695 4.660103 6.079374 2.771936 4.165483 2.182164 4.098533 7.075586 6.808931 5.145941 6.461856 3.438170 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3.638787 6.907058 1.106526 4.832666 6.038422 6.235787 5.543998 4.262076 2.301528 7.187724 7.044257 6.015930 4.924177 3.669867 3.961279 1.810440 0.000000 2.049413 4.825914 7.511678 7.024615 6.298172 9.628472 7.879631 5.354251 6.129240 5.998123 6.259490 5.531045 3.936971 7.637510 5.731012 3.329908 4.472416 6.062066 5.073165 6.172125 5.790774 5.227827 8.257408 1.099804 4.273304 7.715508 7.738447 7.055717 5.550670 3.594693 8.152637 8.133449 6.602603 6.667586 5.026248 5.301117 1.803800 1.806973 0.000000 2.705116 2.136495 7.549538 8.885386 9.340102 8.728925 7.680039 5.246792 5.091906 7.262628 6.640171 7.445235 4.369037 6.397892 3.991605 3.074473 2.775469 7.761615 7.715320 8.304166 8.578004 8.286756 7.542075 3.961298 1.103650 8.910477 10.611092 8.300836 6.917967 4.967870 6.397456 6.887836 4.316461 7.803571 7.763386 8.746040 4.296592 4.817429 4.085958 0.000000 2.428645 2.135962 7.897341 7.987401 8.350914 8.873167 7.457507 5.488855 5.379502 7.431721 6.906574 7.253638 4.502719 6.727491 4.249766 3.108995 2.915529 7.333017 7.440941 7.587286 7.800585 7.719909 7.589971 3.631885 1.100362 8.097668 9.567814 8.520798 7.250447 5.037336 6.746675 7.435003 4.589303 7.445992 7.673487 8.142616 4.388276 4.242790 3.568032 1.799727 0.000000 3.873735 2.044957 8.467476 9.272984 9.971432 9.000253 7.970882 6.180724 5.696005 8.449128 7.660669 8.504311 5.488934 6.822353 4.358168 4.119779 3.340909 8.549316 8.877817 8.951569 9.341261 9.293870 7.867258 5.222034 1.100819 9.146832 11.126936 9.487171 8.283518 6.228085 6.572396 7.485515 4.299138 8.473722 9.094492 9.799766 5.799554 5.890469 5.248945 1.810108 1.813290 0.000000 6.075277 6.313107 4.806789 2.140750 4.805798 4.818833 2.562188 4.305772 4.446088 4.886704 4.454334 4.124904 4.726912 4.713016 4.997207 5.248753 5.402195 2.802444 5.087204 2.751591 4.085530 5.065440 3.785127 6.331517 7.406754 1.103886 5.047945 5.377554 5.801939 5.021196 5.277184 5.534416 5.508581 2.269976 6.109171 6.063364 6.859399 5.528053 7.132847 7.946021 7.186821 8.138259 0.000000 7.493139 7.957070 4.926534 2.137586 4.868206 4.991102 3.124279 5.228783 5.548665 5.014990 4.849649 4.252344 5.826652 5.531671 6.394034 6.634382 6.921951 2.888103 5.224116 2.804183 4.150237 5.172646 4.310764 7.539796 9.062990 1.106287 4.720664 5.149180 6.063023 5.923060 6.226062 6.119791 6.933953 2.342266 6.257923 6.169662 7.907969 6.652372 8.388514 9.509355 8.858584 9.841512 1.798098 0.000000 7.595965 7.890792 6.348804 2.049891 4.741299 6.033404 4.020223 6.090061 6.240359 6.315538 6.093398 5.346825 6.442912 6.377507 6.743507 6.924397 7.097846 3.935470 6.098452 3.327734 4.460819 5.726969 5.258903 7.716982 8.916443 1.099968 4.457869 6.656152 7.267890 6.612549 6.868789 7.174654 7.167946 3.608039 7.185621 6.603210 8.309290 6.802317 8.404462 9.535647 8.582345 9.593828 1.810323 1.807885 0.000000 8.485797 7.730692 3.870130 6.349045 8.956940 0.995341 2.386251 5.075273 4.502118 5.898579 4.737795 6.327385 6.401355 3.265507 5.507156 7.148083 6.767228 5.596715 7.731351 6.491800 7.885048 8.402514 1.965034 9.100724 9.160370 5.097935 9.128294 5.839660 6.827859 7.013613 3.565030 3.444900 5.549754 4.506988 8.429340 9.496832 9.240284 8.664781 10.117124 9.484094 9.493323 9.716341 4.627448 4.515737 5.588916 0.000000 8.643194 10.401300 8.110354 3.394960 2.132744 9.564009 7.540820 7.947865 8.895188 6.624582 7.502995 5.190687 7.748038 9.487108 9.559105 8.500006 9.422758 4.576877 4.811987 3.389722 2.763066 3.676298 8.665932 7.883578 10.957499 4.679447 1.107581 6.767297 7.228986 7.176107 10.340671 9.977142 10.393411 5.311515 5.649035 3.831841 8.203031 6.786907 8.347543 11.262937 10.341764 11.888472 5.517050 4.862496 4.938182 9.214296 0.000000 8.585824 10.326669 9.173666 3.852705 2.055820 10.444628 8.258212 8.583467 9.435734 7.671034 8.431450 6.154611 8.179993 10.169977 9.858962 8.660728 9.541375 5.484936 5.668800 4.111840 3.340626 4.342961 9.432952 7.839394 10.736022 5.189972 1.100867 8.020557 8.195354 7.664126 10.917652 10.800625 10.643221 6.226412 6.499891 4.301674 8.350202 6.753017 8.100188 11.141538 9.986409 11.595994 5.920994 5.702889 5.209753 10.139772 1.806997 0.000000 8.055628 9.431548 7.853020 2.253220 2.136712 8.785348 6.639491 7.445234 8.162883 6.711854 7.253233 5.268675 7.289960 8.723236 8.678327 7.857862 8.578035 4.284285 5.201426 2.918352 2.804384 4.139433 7.848139 7.549750 10.063289 3.457561 1.101648 7.023138 7.424060 6.940883 9.445529 9.374887 9.396411 4.811016 6.203966 4.548821 8.071413 6.451369 8.011095 10.523170 9.444263 10.903932 4.299703 3.941162 3.459244 8.421958 1.809117 1.813300 0.000000 C20H22O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:27,26,25,24,19,22,10,18,15,14,13,12,9,8,11,21,20,17,16,23,3,6,7,5,4,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,23.1/rA:49OOO1OOOO1C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s3s8s10;s10;s8;s9;s9;s1s13;s2s15s16;s12;s12;s4s18;s5s20;s19s21;s6s7s14;s1;s2;s4;s5;s10;s10;s13;s14;s14;s15;s18;s19;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2114529 0.1428445 0.1084393 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= 21321 NPrTT= 109444 LenC2= 18127 LenP2D= 55431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.75D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 300 300 300 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1299.78841827994 -1299.74927356133 0.039144718613 -1300.06295634363 -0.313682782297 -1300.05299778060 0.009958563031 -1300.20364815343 -0.150650372830 -1300.22256894271 -0.018920789280 -1300.22341471124 -0.000845768529 -1300.22377063768 -0.000355926447 -1300.22380431851 -0.000033680828 -1300.22395385247 -0.000149533959 -1300.22395562383 -0.000001771358 -1300.22395019627 0.000005427557 -1300.22395913695 -0.000008940685 -1300.22395948532 -0.000000348370 -1300.22395949627 -0.000000010944 -1300.22395949672 -0.000000000447 -1300.22395949684 -0.000000000124 -1300.22395949691 -0.000000000068 -1300.22395950 18 1.294142070615e+03 -8.112185652251e+03 2.981812434205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 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= 730000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 6.39D+02 1.22D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 2.76D+02 2.07D+00. 147 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 8.45D-01 5.01D-02. 147 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 4.94D-04 1.33D-03. 104 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 5.27D-08 2.16D-05. 16 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 5.42D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 4.17D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 711 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.024 -10.122 278.241 10.824 4.461 211.429 442.625 -28.661 557.097 36.774 45.976 439.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9731.600S 2017-11-16T18:18:40.000+01:00 -18.80828 -18.80410 -18.80095 -18.78848 -18.77168 -18.76601 -18.74863 -10.04049 -9.98631 -9.98134 -9.97732 -9.96051 -9.95775 -9.95351 -9.94810 -9.93689 -9.93000 -9.92825 -9.92152 -9.91854 -9.91794 -9.91504 -9.91150 -9.90666 -9.90040 -9.89928 -9.89698 -1.01616 -0.98510 -0.96780 -0.96545 -0.94317 -0.94064 -0.93483 -0.79357 -0.77490 -0.72687 -0.71876 -0.69751 -0.67832 -0.67667 -0.65323 -0.64560 -0.63326 -0.63046 -0.59816 -0.57499 -0.56439 -0.54519 -0.53437 -0.52180 -0.50196 -0.47938 -0.47037 -0.46378 -0.45165 -0.44532 -0.44198 -0.43349 -0.42476 -0.42389 -0.41185 -0.40857 -0.40803 -0.40582 -0.40276 -0.39555 -0.38989 -0.38816 -0.38423 -0.38124 -0.37435 -0.36977 -0.36564 -0.35912 -0.35450 -0.34847 -0.34166 -0.34080 -0.33223 -0.32654 -0.32266 -0.31367 -0.31313 -0.30551 -0.29396 -0.28871 -0.27916 -0.27466 -0.27285 -0.26969 -0.26621 -0.23668 -0.23300 -0.22015 -0.20415 -0.19819 -0.19077 -0.17728 -0.09193 -0.04850 -0.03810 -0.03032 -0.02290 -0.00354 0.01882 0.03780 0.04106 0.04934 0.06752 0.07485 0.08420 0.09633 0.09825 0.10090 0.10597 0.11009 0.11349 0.11905 0.13299 0.13420 0.14314 0.14501 0.15218 0.15294 0.15651 0.16242 0.16564 0.17107 0.17299 0.17386 0.17612 0.17807 0.18036 0.18567 0.18791 0.18862 0.19371 0.19856 0.20321 0.20562 0.21162 0.21411 0.22604 0.22686 0.23663 0.24031 0.24059 0.24698 0.25129 0.25780 0.25954 0.26288 0.27059 0.27277 0.28086 0.28816 0.29248 0.30096 0.30441 0.30984 0.31429 0.32056 0.32249 0.32548 0.32900 0.33387 0.33855 0.34694 0.34844 0.35947 0.36447 0.36944 0.37118 0.37917 0.38573 0.39240 0.39728 0.40084 0.40907 0.41411 0.41633 0.42280 0.42964 0.43162 0.43367 0.43652 0.44250 0.44928 0.45432 0.45818 0.46316 0.47476 0.47823 0.48485 0.49028 0.50337 0.51673 0.52874 0.53196 0.54388 0.55752 0.57280 0.58417 0.59036 0.59336 0.60043 0.61454 0.62525 0.63041 0.64687 0.65202 0.65239 0.68937 0.69388 0.70329 0.72569 0.73277 0.73922 0.74870 0.76000 0.77241 0.77473 0.77998 0.79576 0.81069 0.83205 0.83547 0.83868 0.84734 0.85512 0.86779 0.87467 0.87625 0.88321 0.88994 0.90072 0.91507 0.93252 0.93895 0.94841 0.95430 0.96882 0.97575 0.97977 0.99525 1.01107 1.01321 1.03603 1.05035 1.05562 1.06462 1.06746 1.07635 1.08651 1.09120 1.10291 1.10633 1.12204 1.12876 1.14006 1.14812 1.15446 1.15881 1.16875 1.17334 1.19112 1.20025 1.21762 1.22430 1.23649 1.24803 1.27094 1.30797 1.33934 1.39782 1.41271 1.42155 1.49279 1.50067 1.65038 1.70528 1.75478 1.76315 1.77640 1.81104 1.81468 22.26692 22.34954 22.42105 22.50957 22.51363 22.52831 22.53569 22.53777 22.56330 22.59028 22.60554 22.61009 22.65595 22.66037 22.68338 22.70794 22.72640 22.73497 22.80178 22.80652 41.46466 41.54114 41.54715 41.55668 41.56506 41.57235 41.59048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O 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 -0.285881 -0.265494 -0.239930 -0.291475 -0.288565 -0.404718 -0.255243 0.247257 0.467478 -0.672446 0.081838 0.540006 -0.492054 -0.671321 -0.594257 0.195176 0.199217 -0.508324 -0.479842 0.228427 0.165860 -0.341876 0.221170 -0.540275 -0.496400 -0.543636 -0.521363 0.262422 0.220973 0.267310 0.257538 0.292635 0.261523 0.290612 0.237568 0.250581 0.218502 0.251801 0.242671 0.225535 0.248247 0.228905 0.263891 0.223545 0.230801 0.374686 0.209186 0.226337 0.261401 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.285881 -0.265494 -0.239930 -0.291475 -0.288565 -0.030032 -0.255243 0.247257 0.467478 -0.189051 0.081838 0.540006 -0.224744 -0.121148 -0.332734 0.195176 0.199217 -0.217712 -0.242274 0.228427 0.165860 -0.091295 0.221170 0.172699 0.206287 0.174600 0.175562 0.00000 -2.68423811e-01 -8.39391444e-01 -1.53172704e-02 2.67023899e+02 -1.01220436e+01 2.78240810e+02 1.08235699e+01 4.46081016e+00 2.11428998e+02 -9.1358 -4.4794 -0.0006 0.0004 0.0005 6.2054 16.2447 24.5461 28.7483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2055 24.4447 28.7061 32.8003 39.5612 54.5570 61.9399 65.1031 86.9266 91.5319 102.7435 106.5577 114.8906 135.1310 159.5986 167.6178 171.4823 186.6231 198.6097 207.9408 218.5035 241.1674 259.0074 268.1210 273.8075 292.6918 297.3154 312.0630 324.8923 361.4311 366.0944 369.1835 394.7942 437.9154 457.7288 466.1052 474.8928 486.2195 496.9094 519.2100 534.7712 539.5343 573.5253 592.0853 611.7355 629.3879 646.0351 682.3850 694.2229 720.2691 723.3976 729.9788 736.3105 766.6347 799.7649 820.4464 852.7656 858.0461 871.1135 893.6206 914.1396 919.6800 933.5620 936.9967 945.6805 958.9929 985.7858 993.0032 1028.1054 1053.4171 1104.1296 1106.9213 1107.6496 1111.9609 1112.8098 1122.3715 1142.1710 1149.0842 1155.7038 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