Gaussian 09 GINC-KIMIK2068 CBGUSER 000187456 EM64L-G09RevD.01 12-Oct-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 248.10219999999987 0 1 AuxInfo=1/0/N:17,18,16,14,9,11,10,13,15,12,3,5,4,6,7,8,2,1/CRV:9.3,15.1/rA:36OOOOOOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s2s10;s1s11;s2;s6s7s13;s8s14;s14;s8;s9;s10;s11;s12;s13;s14;s3;s4;s5;s16;s16;s17;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13628.inp" -scrdir="/scratch/" chk=000187456.chk nprocshared=4 mem=3GB #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 000187456 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 16 16 16 16 16 16 16 16 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 15.9949146 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 16 16 17 17 17 18 18 18 12 13 12 14 9 25 10 26 11 27 15 33 15 16 18 10 11 19 12 20 13 21 22 15 23 16 17 24 28 29 30 31 32 34 35 36 1.4387 1.4234 1.4075 1.4679 1.4327 0.9877 1.4324 0.987 1.4231 0.9834 1.3734 0.995 1.2052 1.4356 1.4407 1.5415 1.5435 1.1143 1.5447 1.119 1.5439 1.124 1.1143 1.5343 1.1242 1.5404 1.5172 1.1116 1.1096 1.105 1.0953 1.0996 1.0983 1.0967 1.0963 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 10 11 15 16 3 3 3 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 1 1 1 2 2 10 1 1 1 11 11 15 2 2 2 16 16 17 6 6 7 8 8 8 14 14 28 14 14 14 30 30 31 8 8 8 34 34 35 1 2 3 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 25 26 27 33 18 10 11 19 11 19 19 9 12 20 12 20 20 9 13 21 13 21 21 2 10 22 10 22 22 11 15 23 15 23 23 16 17 24 17 24 24 7 13 13 14 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 120.1966 116.9419 110.2361 109.4819 111.8434 113.1617 114.5547 104.2477 109.8062 108.0846 111.3266 110.9454 112.0859 109.5046 103.2876 109.6124 112.2962 110.6339 111.2432 109.7646 110.1883 102.4015 111.2477 110.8379 112.0566 109.3203 114.1915 100.6671 104.4271 114.5398 113.9654 114.0313 109.7395 101.6141 110.4952 111.7553 108.802 101.342 109.2797 108.3393 113.8851 111.2521 112.0694 120.2314 108.3315 131.392 109.5655 111.6999 102.3861 110.7336 112.7958 109.4181 112.4819 110.6156 111.478 107.3131 107.2605 107.4468 102.4938 110.7884 110.074 111.0289 110.8952 111.2472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 14 14 14 12 12 12 25 25 25 26 26 26 27 27 27 33 33 18 18 18 16 16 16 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 4 4 4 9 9 9 20 20 20 5 5 5 9 9 9 21 21 21 1 1 11 11 23 23 2 2 2 17 17 17 24 24 24 2 2 2 16 16 16 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 12 12 12 13 13 13 12 12 12 14 14 14 9 9 9 10 10 10 11 11 11 15 15 16 16 16 18 18 18 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 10 22 11 15 23 1 10 22 16 17 24 10 11 19 9 12 20 9 13 21 7 13 14 28 29 34 35 36 4 12 20 4 12 20 4 12 20 5 13 21 5 13 21 5 13 21 1 2 22 1 2 22 1 2 22 1 15 23 1 15 23 1 15 23 6 7 6 7 6 7 8 28 29 8 28 29 8 28 29 30 31 32 30 31 32 30 31 32 -68.06 48.4872 171.0169 -33.8526 90.7087 -154.2465 -72.2776 165.1356 39.7897 161.9599 -77.5315 44.8329 161.5204 42.1622 -80.3862 -67.0554 173.1287 54.4842 -61.9173 60.9309 -179.6946 0.4407 178.2676 83.5542 -39.5256 -156.5093 169.1021 50.5958 -72.8693 84.7005 -161.1713 -36.2218 -156.9772 -42.8491 82.1004 -31.4115 82.7166 -152.3338 -65.9367 171.8432 46.4554 179.1387 56.9185 -68.4692 54.2092 -68.0109 166.6013 111.0835 -129.5704 -3.862 -6.7969 112.5492 -121.7424 -131.4108 -12.0647 113.6437 -141.516 94.3277 -26.9799 -19.5414 -143.6977 94.9947 105.1638 -18.9925 -140.3001 88.9963 -93.5066 -144.418 33.079 -21.3756 156.1214 -153.3475 -29.698 93.3055 89.451 -146.8995 -23.896 -38.3652 85.2843 -151.7122 75.193 -164.821 -45.3322 -172.302 -52.316 67.1728 -44.9072 75.0788 -165.4324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9556 LenP2D= 31055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.96D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00269 0.00447 0.00517 0.00524 0.00638 0.00974 0.01053 0.01138 0.01159 0.01304 0.01644 0.02073 0.02387 0.03097 0.03395 0.04245 0.04482 0.04715 0.04763 0.04991 0.05036 0.05194 0.05278 0.05425 0.05545 0.05625 0.05809 0.05878 0.05943 0.06716 0.06977 0.07162 0.07412 0.08035 0.08776 0.09426 0.09695 0.10535 0.10990 0.11646 0.12587 0.13919 0.15061 0.15326 0.15697 0.15927 0.15936 0.16025 0.16042 0.16085 0.16144 0.16341 0.16681 0.17104 0.18074 0.18756 0.18841 0.19786 0.20531 0.22649 0.24114 0.24582 0.24834 0.25869 0.26440 0.26676 0.27478 0.27758 0.28333 0.29247 0.30187 0.31106 0.31221 0.31480 0.31731 0.32171 0.32371 0.32526 0.32705 0.33213 0.33771 0.33861 0.34020 0.34191 0.34320 0.34422 0.36129 0.37473 0.38792 0.39657 0.40071 0.40900 0.41335 0.41780 0.45268 0.48602 0.49865 0.50088 0.50510 0.50666 0.97385 RFO step: Lambda=-1.71189207D-08. 1 2 0.00028722 0.00000006 0.00000005 0.00000003 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 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 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 2.81216 2.79397 2.71747 2.82749 2.76899 1.87266 2.76240 1.87601 2.78685 1.87703 2.64185 1.88247 2.35919 2.77006 2.76446 2.90025 2.90807 2.10332 2.91111 2.09668 2.93928 2.08329 2.08507 2.91482 2.08723 2.91636 2.89798 2.09245 2.09970 2.08476 2.08650 2.08836 2.08779 2.08117 2.10305 2.09592 1.98311 2.01600 1.89504 1.86682 1.90028 1.90277 1.98404 1.84773 1.94658 1.92016 1.94193 1.90212 1.90445 1.93103 1.86688 1.93673 1.92237 1.89706 1.90976 1.91985 1.96843 1.81193 1.92758 1.91120 1.92130 1.94294 1.95944 1.79503 1.87149 1.96930 1.92721 1.95003 1.96396 1.81122 1.95255 1.91519 1.86300 1.80228 1.96171 1.87618 1.95664 1.92293 1.93826 2.13887 1.93359 2.20828 1.95531 1.94064 1.83908 1.91086 1.91964 1.89645 1.96727 1.89449 1.92643 1.88309 1.89872 1.89200 1.84800 1.93685 1.96689 1.90188 1.90676 1.90190 -1.30809 0.79024 2.86181 -1.05354 1.16008 -3.11579 -1.16698 2.96672 0.84094 3.02863 -1.14235 0.99571 2.98669 0.87202 -1.24379 -0.93152 -3.02549 1.17575 -1.07221 1.08815 -3.11580 0.06010 3.13114 1.38838 -0.75618 -2.80772 3.07920 1.01796 -1.12051 1.03909 3.09948 -1.09161 -3.12642 -1.06603 1.02607 -1.02565 1.03474 3.12684 -1.23364 2.86560 0.74704 2.99067 0.80673 -1.31183 0.89128 -1.29267 2.87196 2.35524 -1.78866 0.36326 0.25572 2.39500 -1.73626 -1.82867 0.31061 2.46253 -1.94262 2.12077 0.05641 0.21346 -2.00634 2.21249 2.32602 0.10621 -1.95815 1.05308 -2.16253 -3.01783 0.04974 -0.92265 2.14492 -2.97738 -0.81605 1.26660 1.19017 -2.93169 -0.84904 -0.97787 1.18346 -3.01707 1.28834 -2.90992 -0.83866 -2.97375 -0.88883 1.18244 -0.81427 1.27065 -2.94127 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 0.00011 0.00008 -0.00004 -0.00006 0.00006 0.00008 0.00008 0.00013 0.00013 0.00009 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00007 0.00005 0.00004 0.00006 0.00004 0.00007 0.00010 0.00008 -0.00005 -0.00008 -0.00001 -0.00005 -0.00009 -0.00001 -0.00001 -0.00004 0.00003 -0.00016 -0.00020 -0.00013 -0.00016 -0.00016 -0.00020 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00004 0.00001 0.00005 0.00001 0.00001 0.00002 0.00005 0.00004 0.00006 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00007 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00005 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00010 -0.00009 -0.00002 -0.00002 -0.00004 0.00002 -0.00006 0.00001 -0.00002 0.00007 0.00000 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0.00013 0.00006 0.00006 0.00008 0.00008 -0.00022 -0.00025 -0.00028 -0.00019 -0.00022 -0.00024 -0.00021 -0.00024 -0.00027 -0.00005 -0.00002 -0.00002 -0.00006 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00004 0.00003 -0.00009 0.00004 -0.00001 -0.00002 -0.00002 0.00009 0.00001 0.00007 0.00001 0.00000 0.00001 0.00005 0.00003 -0.00006 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00005 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00012 -0.00008 -0.00002 -0.00004 -0.00006 0.00000 -0.00007 -0.00001 -0.00001 0.00006 -0.00001 0.00003 -0.00001 -0.00003 0.00005 0.00002 -0.00005 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00005 -0.00004 0.00006 0.00001 0.00003 -0.00002 -0.00008 0.00000 0.00001 0.00001 0.00005 -0.00007 0.00004 -0.00004 0.00003 -0.00005 0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00002 0.00003 -0.00003 0.00002 -0.00005 0.00000 0.00003 -0.00003 0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00008 -0.00006 -0.00004 -0.00002 -0.00009 -0.00010 0.00024 0.00020 0.00026 -0.00018 -0.00015 -0.00020 0.00073 0.00070 0.00067 -0.00046 -0.00046 -0.00049 0.00004 0.00006 -0.00001 0.00000 -0.00003 -0.00033 -0.00027 -0.00030 -0.00018 -0.00019 -0.00022 0.00015 0.00012 0.00012 0.00013 0.00010 0.00010 0.00020 0.00017 0.00018 -0.00024 -0.00023 -0.00022 -0.00018 -0.00017 -0.00017 -0.00023 -0.00022 -0.00022 -0.00001 0.00005 -0.00006 0.00000 0.00007 -0.00004 0.00004 0.00011 0.00000 0.00011 0.00013 0.00020 0.00012 0.00015 0.00021 0.00017 0.00020 0.00026 -0.00004 -0.00007 -0.00007 -0.00009 -0.00008 -0.00011 -0.00021 -0.00026 -0.00026 -0.00019 -0.00024 -0.00023 -0.00017 -0.00023 -0.00022 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00003 2.81214 2.79393 2.71750 2.82740 2.76903 1.87265 2.76238 1.87600 2.78694 1.87704 2.64192 1.88248 2.35920 2.77007 2.76451 2.90028 2.90801 2.10331 2.91108 2.09668 2.93927 2.08329 2.08509 2.91487 2.08723 2.91637 2.89799 2.09246 2.09970 2.08474 2.08653 2.08838 2.08778 2.08118 2.10304 2.09592 1.98313 2.01588 1.89496 1.86681 1.90024 1.90271 1.98404 1.84766 1.94657 1.92015 1.94199 1.90211 1.90448 1.93101 1.86685 1.93678 1.92239 1.89701 1.90977 1.91987 1.96840 1.81191 1.92760 1.91124 1.92126 1.94300 1.95945 1.79506 1.87148 1.96922 1.92722 1.95004 1.96397 1.81127 1.95248 1.91523 1.86297 1.80231 1.96166 1.87620 1.95668 1.92293 1.93823 2.13889 1.93355 2.20830 1.95534 1.94061 1.83910 1.91082 1.91964 1.89648 1.96724 1.89451 1.92646 1.88311 1.89869 1.89199 1.84801 1.93684 1.96688 1.90188 1.90673 1.90193 -1.30817 0.79018 2.86177 -1.05356 1.15999 -3.11589 -1.16675 2.96691 0.84119 3.02845 -1.14250 0.99551 2.98742 0.87272 -1.24311 -0.93197 -3.02596 1.17526 -1.07217 1.08820 -3.11582 0.06010 3.13111 1.38805 -0.75645 -2.80801 3.07902 1.01777 -1.12073 1.03924 3.09961 -1.09148 -3.12629 -1.06592 1.02617 -1.02545 1.03491 3.12701 -1.23388 2.86537 0.74682 2.99049 0.80655 -1.31199 0.89104 -1.29289 2.87175 2.35523 -1.78861 0.36320 0.25573 2.39507 -1.73630 -1.82862 0.31072 2.46254 -1.94251 2.12090 0.05660 0.21359 -2.00619 2.21270 2.32618 0.10641 -1.95789 1.05304 -2.16260 -3.01790 0.04965 -0.92273 2.14481 -2.97760 -0.81632 1.26634 1.18998 -2.93193 -0.84927 -0.97805 1.18323 -3.01729 1.28830 -2.90994 -0.83866 -2.97377 -0.88882 1.18246 -0.81428 1.27067 -2.94124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.001428 0.000287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.753341e-08 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 16 16 17 17 17 18 18 18 12 13 12 14 9 25 10 26 11 27 15 33 15 16 18 10 11 19 12 20 13 21 22 15 23 16 17 24 28 29 30 31 32 34 35 36 1.4881 1.4785 1.438 1.4962 1.4653 0.991 1.4618 0.9927 1.4747 0.9933 1.398 0.9962 1.2484 1.4659 1.4629 1.5347 1.5389 1.113 1.5405 1.1095 1.5554 1.1024 1.1034 1.5425 1.1045 1.5433 1.5335 1.1073 1.1111 1.1032 1.1041 1.1051 1.1048 1.1013 1.1129 1.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 10 11 15 16 3 3 3 10 10 11 4 4 4 9 9 12 5 5 5 9 9 13 1 1 1 2 2 10 1 1 1 11 11 15 2 2 2 16 16 17 6 6 7 8 8 8 14 14 28 14 14 14 30 30 31 8 8 8 34 34 35 1 2 3 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 25 26 27 33 18 10 11 19 11 19 19 9 12 20 12 20 20 9 13 21 13 21 21 2 10 22 10 22 22 11 15 23 15 23 23 16 17 24 17 24 24 7 13 13 14 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 113.6237 115.5081 108.5779 106.9611 108.8778 109.0208 113.6773 105.8672 111.5306 110.017 111.2641 108.9837 109.1168 110.6396 106.9644 110.9664 110.1437 108.6934 109.421 109.9994 112.7828 103.816 110.4423 109.5035 110.0824 111.3224 112.2675 102.8478 107.2287 112.8323 110.4212 111.7283 112.5267 103.7752 111.8729 109.7321 106.7423 103.2629 112.3975 107.4972 112.1073 110.1758 111.054 122.5484 110.7865 126.5252 112.0311 111.1905 105.3713 109.4845 109.9873 108.6583 112.7164 108.5464 110.3764 107.8929 108.7884 108.4034 105.8824 110.9732 112.6943 108.9698 109.2491 108.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 14 14 14 12 12 12 25 25 25 26 26 26 27 27 27 33 33 18 18 18 16 16 16 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 4 4 4 9 9 9 20 20 20 5 5 5 9 9 9 21 21 21 1 1 11 11 23 23 2 2 2 17 17 17 24 24 24 2 2 2 16 16 16 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 12 12 12 13 13 13 12 12 12 14 14 14 9 9 9 10 10 10 11 11 11 15 15 16 16 16 18 18 18 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 10 22 11 15 23 1 10 22 16 17 24 10 11 19 9 12 20 9 13 21 7 13 14 28 29 34 35 36 4 12 20 4 12 20 4 12 20 5 13 21 5 13 21 5 13 21 1 2 22 1 2 22 1 2 22 1 15 23 1 15 23 1 15 23 6 7 6 7 6 7 8 28 29 8 28 29 8 28 29 30 31 32 30 31 32 30 31 -74.948 45.2774 163.9697 -60.3634 66.4679 -178.5218 -66.8632 169.9803 48.1821 173.5278 -65.4519 57.0501 171.1247 49.963 -71.2636 -53.372 -173.348 67.3655 -61.4331 62.3462 -178.5225 3.4437 179.401 79.5483 -43.3262 -160.8703 176.4251 58.3247 -64.2006 59.5355 177.5873 -62.5444 -179.1307 -61.0789 58.7894 -58.7656 59.2862 179.1545 -70.6826 164.1866 42.8024 171.3529 46.222 -75.1621 51.0664 -74.0645 164.5514 134.9455 -102.4829 20.8131 14.6518 137.2234 -99.4806 -104.7748 17.7968 141.0928 -111.3037 121.5111 3.2318 12.2306 -114.9547 126.7661 133.2708 6.0856 -112.1936 60.337 -123.904 -172.9091 2.8499 -52.8641 122.8949 -170.5915 -46.7564 72.5708 68.1915 -167.9734 -48.6461 -56.028 67.8072 -172.8656 73.8164 -166.7263 -48.0515 -170.3834 -50.9262 67.7487 -46.6542 72.803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.10219999999987 AuxInfo=1/0/N:17,18,16,14,9,11,10,13,15,12,3,5,4,6,7,8,2,1/CRV:9.3,15.1/rA:36OOOOOOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s2s10;s1s11;s2;s6s7s13;s8s14;s14;s8;s9;s10;s11;s12;s13;s14;s3;s4;s5;s16;s16;s17;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321786 0.000000 4.113725 4.299123 0.000000 3.324264 3.342360 3.005513 0.000000 3.609558 4.766947 2.905099 4.823398 0.000000 3.069343 4.181661 6.028465 6.276187 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3.796089 2.600593 1.795960 1.792424 0.000000 3.841498 3.671194 6.599171 6.460652 5.472851 0.996160 2.397636 4.009258 5.498350 5.135875 4.519322 4.348403 3.291756 3.651221 1.963291 3.507509 5.149348 3.370892 6.054101 4.837495 4.438228 5.212441 3.512815 3.151789 6.974687 7.085600 5.850066 2.713086 4.455212 5.591449 5.492175 5.791080 0.000000 6.342220 5.372926 9.852557 8.529526 9.245128 4.707451 6.414419 2.057844 8.613277 7.708163 8.156434 6.418777 6.744610 4.109352 5.874090 3.361412 4.712310 1.101309 8.916135 7.585307 8.321921 6.684791 6.955418 3.820391 10.467934 9.407669 9.347292 3.628858 4.086857 5.410878 4.101582 5.440751 4.339243 0.000000 5.524917 4.513457 8.682014 7.734209 8.021288 3.377267 4.813865 2.131669 7.535699 6.722680 6.914034 5.632836 5.595184 3.643408 4.462309 2.723773 4.759216 1.112886 8.005182 6.429670 6.910651 6.175863 5.881936 3.373875 9.246307 8.515477 8.276412 2.423462 3.590019 5.508822 4.543046 5.405921 2.774656 1.802284 0.000000 4.649802 4.128958 8.362871 7.227400 7.560080 3.184549 5.155457 2.149918 7.048343 6.302107 6.543789 4.947540 5.071549 2.950140 4.387431 2.793076 3.811096 1.109111 7.277087 6.314453 6.828937 5.252980 5.215269 2.299751 8.918606 8.108364 7.601017 2.987600 3.816224 4.301428 3.524321 4.723204 3.109055 1.802329 1.808634 0.000000 0.6680869 0.2675312 0.2162644 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= 209 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9438 LenP2D= 30501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.10D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -992.022916865102 -992.148170765219 -0.125253900118 -992.297521694082 -0.149350928863 -991.369554728562 0.927966965520 -992.283643421170 -0.914088692607 -992.392480676386 -0.108837255216 -992.392829459804 -0.000348783418 -992.393172141061 -0.000342681257 -992.393192323527 -0.000020182466 -992.393210092293 -0.000017768767 -992.393210345137 -0.000000252844 -992.393210652497 -0.000000307360 -992.393210768754 -0.000000116258 -992.393210838843 -0.000000070089 -992.393210839137 -0.000000000294 -992.393210839259 -0.000000000122 -992.393210839276 -0.000000000017 -992.393210839 17 9.890629921637e+02 -5.466333822935e+03 1.916537506000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.93991708e-01 -4.54288925e-01 -3.42427650e-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 8 8 8 8 8 8 8 8 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 0.000087516 0.000391890 -0.034316442 -0.007014859 0.008627240 0.013561614 0.008772654 0.015163933 0.017536577 0.002924806 0.023993889 -0.014499140 0.028199509 -0.011709895 0.018513997 0.005792093 -0.021105274 -0.022676894 -0.029981215 0.015567543 0.060845674 -0.019309569 -0.004879273 0.002288336 -0.015785347 -0.006992916 0.004484164 0.000818016 -0.003692507 -0.009609415 -0.014226213 0.006213973 -0.000582241 0.000068112 0.005815702 0.004421689 0.009618729 -0.008047760 0.007794045 0.002625199 0.001777717 0.011810239 0.033088424 -0.011788057 -0.041367809 -0.006227969 0.003690215 0.001120468 -0.008369229 0.001147685 -0.006237426 -0.013197584 -0.002061530 0.000144758 -0.006361719 -0.006249823 -0.004226441 0.004745110 -0.011082514 -0.003566877 -0.000220078 0.004450691 -0.013907784 0.002627026 0.005816282 0.008392083 -0.004825531 0.001393332 0.013773048 -0.003480701 -0.000504880 0.001422499 0.003333397 -0.001698605 0.000292908 0.001835605 0.002048405 0.000923576 0.002626050 -0.000177732 -0.006627999 0.000209791 0.001893584 -0.003146556 0.005491889 0.006388833 -0.001288389 0.002823965 0.001132520 -0.006168041 -0.003022308 -0.003057912 -0.001184146 0.000953873 0.001337216 0.005164822 -0.001254832 0.003471561 0.002208969 0.003134405 -0.008474391 -0.002019893 0.004922117 -0.003269051 0.004547522 0.008578871 -0.005530092 -0.007821495 0.060845674 0.012237226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.422573606085 -992.422601826360 -0.000028220275 -992.422600259935 0.000001566425 -992.422602558115 -0.000002298180 -992.422602557822 0.000000000293 -992.422602580206 -0.000000022384 -992.422602582453 -0.000000002247 -992.422602582456 -0.000000000003 -992.422602582509 -0.000000000053 -992.422602583 9 9.880626097712e+02 -5.400264386825e+03 1.883942689016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829897 -18.795902 -18.788744 -18.787689 -18.783576 -18.779424 -18.769224 -18.764892 -10.057699 -10.009384 -9.991015 -9.974943 -9.971356 -9.965491 -9.955564 -9.945449 -9.943363 -9.888296 -1.037809 -0.988882 -0.963703 -0.957333 -0.948171 -0.938383 -0.929857 -0.927913 -0.734069 -0.730934 -0.700688 -0.647102 -0.639287 -0.610722 -0.588887 -0.577283 -0.531568 -0.526411 -0.508773 -0.498525 -0.478698 -0.462845 -0.447224 -0.437758 -0.434959 -0.431292 -0.424310 -0.417973 -0.408721 -0.398386 -0.392012 -0.382197 -0.379197 -0.369952 -0.364341 -0.354317 -0.345394 -0.331700 -0.325466 -0.322189 -0.312560 -0.304629 -0.299910 -0.294637 -0.275023 -0.267013 -0.264662 -0.262017 -0.245675 -0.236645 -0.230132 -0.223426 -0.211226 -0.081032 0.004854 0.008261 0.024737 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13245 0.85925 0.95053 0.91563 1.17934 1.10038 1.11541 0.34504 0.28185 0.34284 1.13240 0.85932 0.94347 0.92931 1.02259 1.24454 1.14515 0.22277 0.40631 0.37601 1.13232 0.85950 0.94069 0.92307 1.02307 1.18686 1.23638 0.25387 0.44964 0.45439 1.13235 0.85945 0.94514 0.92197 1.22833 0.95850 1.25266 0.45178 0.24150 0.46319 1.13238 0.85942 0.94740 0.92352 1.05605 1.32536 1.04811 0.35266 0.53019 0.25827 1.13237 0.85934 0.95306 0.90289 1.13413 1.12230 1.18688 0.36193 0.35830 0.40119 1.13255 0.85912 0.97913 0.85350 1.15208 1.16077 1.05891 0.40459 0.41019 0.20286 1.13240 0.85940 0.94760 0.89828 1.12831 0.96836 1.31041 0.38423 0.17388 0.46188 1.17442 0.81406 0.74167 0.53455 0.86012 0.82272 0.87405 0.13861 0.09215 0.10815 1.17438 0.81398 0.73953 0.57111 0.88502 0.74169 0.94359 0.05653 0.01173 0.18982 1.17441 0.81404 0.73936 0.57129 0.72354 0.87465 0.96049 0.02817 0.06081 0.24070 1.17457 0.81388 0.76461 0.53120 0.77472 0.79423 0.91397 0.02928 0.08501 0.16845 1.17441 0.81390 0.74093 0.61187 0.84775 0.88629 0.83107 0.10664 0.07778 0.11371 1.17448 0.81401 0.75050 0.52509 0.78798 0.88177 0.86562 0.00524 0.09852 0.03280 1.17470 0.81391 0.81167 0.23383 0.77309 0.76365 0.87916 0.13320 0.13247 0.08387 1.17443 0.81407 0.74534 0.63800 0.83147 0.86709 0.88341 0.13139 0.15104 0.11789 1.17421 0.81432 0.72474 0.69703 0.91465 0.90573 0.90356 0.20665 0.18227 0.19366 1.17437 0.81436 0.74884 0.66267 0.94802 0.73378 0.94680 0.21461 0.07582 0.18857 0.51161 0.25492 0.50899 0.22605 0.50866 0.18912 0.51330 0.23177 0.50757 0.21363 0.51462 0.24716 0.47964 0.15530 0.47850 0.15470 0.48718 0.17587 0.51309 0.29277 0.51461 0.25113 0.51153 0.27001 0.50421 0.24691 0.50666 0.26153 0.47227 0.15055 0.51351 0.24605 0.51270 0.30087 0.51354 0.27208 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 O O O O O O O O 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 -0.222708 -0.281851 -0.459798 -0.454871 -0.433368 -0.412377 -0.213699 -0.264753 -0.160508 -0.127374 -0.187463 -0.049903 -0.204363 0.063992 0.200469 -0.354130 -0.716835 -0.507849 0.233467 0.264963 0.302220 0.254935 0.278804 0.238217 0.365056 0.366799 0.336950 0.194140 0.234261 0.218452 0.248880 0.231814 0.377188 0.240435 0.186438 0.214372 0.00000 5.39365495e-01 -8.10347848e-01 -7.71789091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3709 -2.0597 -1.9617 3.1575 -108.6066 -103.0313 -111.2972 8.9861 -5.6764 -0.4735 -0.9616 4.6137 -3.6522 8.9861 -5.6764 -0.4735 133.8570 -114.4471 -19.6693 4.6882 -5.9232 -27.8840 16.8107 -20.7676 12.2284 5.0413 -4173.4803 -1855.9680 -640.5086 -404.1021 -283.6889 -383.4896 76.2804 -232.3551 69.8362 -852.4713 -704.0623 -422.5947 47.6070 -76.2414 -163.4201 0 -992.4226026 5.397E-9 1.296E-5 -0.7149101,3.4302024,-2.7152922,6.6809203,-4.2202374,-0.352041 C01 [X(C10H18O8)] 0.5393655 -0.8103478 -0.7717891 @ 0.000006815 0.000005370 0.000013332 -0.000038189 0.000008132 0.000001718 0.000001709 0.000008227 0.000024234 0.000009156 -0.000004755 -0.000003949 0.000035816 -0.000013361 -0.000000572 -0.000018198 -0.000023661 -0.000030077 0.000004410 -0.000001564 0.000002220 -0.000009128 0.000008924 0.000003889 0.000006844 -0.000032092 -0.000012753 -0.000019671 0.000016020 0.000001343 -0.000044298 0.000028355 0.000011748 0.000017328 -0.000020111 -0.000010309 0.000005104 0.000011630 -0.000038649 0.000033393 0.000002921 0.000013472 0.000014895 0.000021854 0.000032279 -0.000007664 0.000005202 0.000006915 0.000001387 0.000003372 0.000007897 0.000018526 -0.000015270 -0.000001571 -0.000000836 0.000004081 0.000004195 0.000007596 -0.000004427 0.000002193 0.000000899 -0.000003881 -0.000003579 -0.000011352 0.000007410 -0.000000852 -0.000000730 -0.000000989 0.000001747 0.000001565 0.000001229 -0.000003121 -0.000001757 0.000002717 -0.000010239 -0.000010556 -0.000005175 0.000005588 -0.000002118 0.000004230 -0.000007051 0.000000215 -0.000006552 -0.000001142 0.000002783 -0.000004358 -0.000001731 0.000007509 0.000005166 -0.000001998 -0.000007323 -0.000001343 0.000001116 0.000000151 -0.000002149 0.000000091 0.000001690 -0.000000397 0.000003527 -0.000001447 -0.000004945 -0.000001544 -0.000001226 -0.000001448 -0.000003683 -0.000003297 0.000001636 -0.000004687 248.10219999999987 AuxInfo=1/0/N:17,18,16,14,9,11,10,13,15,12,3,5,4,6,7,8,2,1/CRV:9.3,15.1/rA:36OOOOOOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s2s10;s1s11;s2;s6s7s13;s8s14;s14;s8;s9;s10;s11;s12;s13;s14;s3;s4;s5;s16;s16;s17;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000187456 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H18O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.10219999999987 0 1 AuxInfo=1/0/N:17,18,16,14,9,11,10,13,15,12,3,5,4,6,7,8,2,1/CRV:9.3,15.1/rA:36OOOOOOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s2s10;s1s11;s2;s6s7s13;s8s14;s14;s8;s9;s10;s11;s12;s13;s14;s3;s4;s5;s16;s16;s17;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4174.inp" -scrdir="/scratch/" chk=000187456-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 000187456 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 16 16 16 16 16 16 16 16 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 15.9949146 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 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 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 (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| 0.000267 0.000072 0.079390 0.028536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.514497e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.8365195547 216 504 216 71 71 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 36 36 36 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 0 248.10219999999987 AuxInfo=1/0/N:17,18,16,14,9,11,10,13,15,12,3,5,4,6,7,8,2,1/CRV:9.3,15.1/rA:36OOOOOOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s2s10;s1s11;s2;s6s7s13;s8s14;s14;s8;s9;s10;s11;s12;s13;s14;s3;s4;s5;s16;s16;s17;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416338 0.000000 4.113211 4.701354 0.000000 3.602431 3.224560 2.812194 0.000000 3.498772 5.218924 3.031548 4.927829 0.000000 2.931347 3.252396 5.968051 5.852434 4.712945 0.000000 3.540283 3.391558 4.652894 5.176371 3.990972 2.321854 0.000000 5.272462 3.715890 8.375000 6.780362 8.328124 4.243695 5.466663 0.000000 2.658083 3.618375 1.465286 2.464531 2.468882 4.761983 3.907123 7.240075 0.000000 2.514959 2.398605 2.394207 1.461798 3.826809 4.513905 3.768548 6.114465 1.534748 0.000000 2.511562 3.816445 2.484014 3.827994 1.474739 3.793449 2.899190 7.056214 1.538886 2.537068 0.000000 1.488128 1.438023 3.772546 2.413315 4.276780 3.648156 3.745076 4.933152 2.521304 1.540496 3.004046 0.000000 1.478505 3.076546 3.829962 4.247519 2.524011 2.421594 2.495985 5.830531 2.541540 2.871983 1.555400 2.482714 0.000000 3.026017 1.496242 6.112455 4.441806 6.279192 3.330498 4.280261 2.495507 4.915140 3.787671 4.983673 2.481896 3.894343 0.000000 2.512478 2.921118 4.681258 4.939385 3.637058 1.398008 1.248431 5.029959 3.603546 3.507017 2.566324 3.073117 1.542454 3.614723 0.000000 4.295795 2.383260 7.000715 5.447175 7.220194 3.619352 4.377732 1.465852 5.948352 4.755924 5.863169 3.730104 4.809951 1.543269 4.041587 0.000000 3.819171 2.517755 6.729956 4.543957 7.216333 4.769946 5.720634 3.092070 5.577457 4.357637 5.973555 3.074874 5.005815 1.533546 5.023573 2.552411 0.000000 5.344603 4.341783 8.768862 7.533876 8.205982 3.704606 5.350159 1.462890 7.545515 6.654176 7.083346 5.404398 5.701260 3.174067 4.808226 2.451749 4.025809 0.000000 2.654729 4.085967 2.121887 2.702602 2.644256 5.208620 4.765545 7.615640 1.113026 2.169248 2.174597 2.745252 2.893878 5.191273 4.230258 6.420137 5.643045 7.891262 0.000000 3.137473 2.387127 2.640784 2.128041 4.152570 4.401117 3.202591 5.941591 2.162868 1.109514 2.755746 2.177336 3.133616 3.883077 3.296981 4.506423 4.668750 6.510623 3.081841 0.000000 3.326378 4.069979 2.614548 4.216187 2.041252 3.915794 2.369348 7.193971 2.171712 2.904027 1.102432 3.581603 2.193672 5.326460 2.542934 5.948091 6.450008 7.231987 3.074424 2.687889 0.000000 2.040142 2.125258 4.301108 2.419344 4.955502 4.482213 4.836237 5.187193 3.107783 2.185567 3.846116 1.103374 3.347141 2.707232 4.087911 4.130610 2.714837 5.760672 2.979644 3.018669 4.550669 0.000000 2.045392 4.005166 4.580008 5.187573 2.520681 2.590788 3.171255 6.337908 3.321887 3.882866 2.190724 3.376304 1.104517 4.567459 2.140249 5.504560 5.638906 5.982254 3.421897 4.225473 2.878849 4.070128 0.000000 2.653012 2.112120 6.317562 4.982410 5.954911 2.689847 4.181296 2.733870 4.987042 4.145979 4.809866 2.702499 3.483978 1.107279 3.273178 2.187807 2.190407 2.882320 5.156861 4.353595 5.255832 2.958377 3.924092 0.000000 4.579724 5.485991 0.990967 3.755298 2.630662 6.322464 4.982640 9.103971 2.013532 3.262611 2.589248 4.510572 4.090787 6.861514 5.018033 7.762156 7.541955 9.381507 2.453392 3.501961 2.696455 5.050779 4.655096 6.950638 0.000000 4.330282 4.050477 2.357828 0.992744 4.974529 6.501452 5.525312 7.644593 2.567519 1.992256 4.009622 3.270492 4.746618 5.355297 5.447421 6.266636 5.516302 8.390814 2.893114 2.415267 4.266759 3.376479 5.678742 5.891213 3.291068 0.000000 3.367741 5.399576 3.397035 4.988202 0.993283 4.988881 4.668148 8.477473 2.658640 4.025347 2.027156 4.287850 2.727852 6.337723 4.087482 7.437407 7.127488 8.343550 2.405100 4.579830 2.877857 4.776064 2.519727 5.937960 3.030686 5.110927 0.000000 4.269920 2.494520 6.725278 5.590866 6.780328 3.022221 3.509806 2.135594 5.738837 4.682032 5.435580 3.850757 4.431144 2.181779 3.376365 1.111112 3.497465 2.622145 6.351137 4.246637 5.354418 4.509073 5.134565 2.574027 7.420307 6.312480 7.122901 0.000000 4.962268 2.723102 7.167388 5.371712 7.808677 4.591385 4.963960 2.055019 6.266964 4.914031 6.385824 4.098979 5.526057 2.182347 4.804823 1.103205 2.717453 3.334957 6.785171 4.576319 6.404966 4.411536 6.333363 3.097398 8.006543 6.143369 8.058517 1.798873 0.000000 3.525792 2.926898 6.544549 4.370029 6.935992 5.037487 6.076900 4.025864 5.334344 4.287306 5.828052 2.950839 4.895641 2.208760 5.236452 3.522567 1.104131 4.744414 5.185677 4.845932 6.471012 2.267462 5.422816 2.493821 7.306523 5.360700 6.703447 4.363924 3.787117 0.000000 4.688578 3.443920 7.814721 5.642176 8.143474 5.226096 6.429755 2.687139 6.634134 5.440054 6.926505 4.116605 5.832510 2.156649 5.717125 2.708133 1.105112 3.639885 6.683481 5.697928 7.386570 3.769619 6.365250 2.595515 8.612589 6.611039 8.038231 3.771944 2.884687 1.786100 0.000000 4.381525 2.694941 6.635509 4.191898 7.576787 5.469730 6.036494 3.599450 5.663099 4.280998 6.262979 3.304226 5.518126 2.179956 5.518362 2.870644 1.104809 4.761225 5.803807 4.504931 6.653542 2.918523 6.288237 3.098711 7.525338 5.110270 7.547688 3.796088 2.600593 1.795961 1.792425 0.000000 3.841498 3.671194 6.599171 6.460652 5.472851 0.996160 2.397636 4.009258 5.498351 5.135875 4.519322 4.348403 3.291756 3.651222 1.963291 3.507509 5.149348 3.370892 6.054100 4.837495 4.438228 5.212441 3.512815 3.151789 6.974688 7.085600 5.850066 2.713087 4.455212 5.591449 5.492175 5.791080 0.000000 6.342220 5.372926 9.852557 8.529526 9.245129 4.707450 6.414419 2.057845 8.613277 7.708163 8.156433 6.418777 6.744610 4.109353 5.874090 3.361412 4.712311 1.101309 8.916134 7.585306 8.321921 6.684791 6.955419 3.820390 10.467934 9.407669 9.347292 3.628858 4.086857 5.410879 4.101581 5.440751 4.339242 0.000000 5.524918 4.513458 8.682014 7.734209 8.021288 3.377266 4.813865 2.131669 7.535699 6.722680 6.914033 5.632836 5.595184 3.643408 4.462309 2.723774 4.759217 1.112887 8.005181 6.429669 6.910650 6.175863 5.881937 3.373875 9.246307 8.515477 8.276412 2.423462 3.590019 5.508823 4.543046 5.405921 2.774655 1.802284 0.000000 4.649802 4.128957 8.362871 7.227399 7.560080 3.184549 5.155457 2.149918 7.048343 6.302106 6.543788 4.947539 5.071549 2.950140 4.387431 2.793076 3.811096 1.109111 7.277086 6.314452 6.828936 5.252980 5.215269 2.299750 8.918605 8.108364 7.601017 2.987599 3.816224 4.301428 3.524320 4.723204 3.109055 1.802330 1.808635 0.000000 C10H18O8 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 0 248.10219999999987 AuxInfo=1/0/N:17,18,16,14,9,11,10,13,15,12,3,5,4,6,7,8,2,1/CRV:9.3,15.1/rA:36OOOOOOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s5s9;s1s2s10;s1s11;s2;s6s7s13;s8s14;s14;s8;s9;s10;s11;s12;s13;s14;s3;s4;s5;s16;s16;s17;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6680869 0.2675312 0.2162644 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= 10440 NPrTT= 53082 LenC2= 9438 LenP2D= 30501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.10D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -992.063613080869 -992.178086311005 -0.114473230135 -992.292774948543 -0.114688637538 -991.258722411592 1.034052536951 -992.305624767242 -1.046902355650 -992.418733106189 -0.113108338947 -992.421759424680 -0.003026318490 -992.422438971465 -0.000679546785 -992.422484859195 -0.000045887730 -992.422488926739 -0.000004067544 -992.422578903700 -0.000089976961 -992.422578723285 0.000000180415 -992.422579216536 -0.000000493251 -992.422579319628 -0.000000103091 -992.422579361093 -0.000000041466 -992.422579363288 -0.000000002195 -992.422579363379 -0.000000000091 -992.422579363359 0.000000000020 -992.422579363 18 9.880626907555e+02 -5.400264557970e+03 1.883942768297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754416. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.34D+02 4.39D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.70D+01 1.90D+00. 108 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.76D-01 4.09D-02. 108 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 8.00D-05 6.66D-04. 71 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.07D-08 5.93D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.60D-13 5.58D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.53D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.979 1.892 129.703 3.589 -0.850 110.908 223.945 -1.768 203.149 16.071 -0.814 216.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2724.300S 2017-10-12T08:02:51.000+02:00 -18.82989 -18.79589 -18.78874 -18.78769 -18.78358 -18.77942 -18.76924 -18.76489 -10.05770 -10.00938 -9.99101 -9.97494 -9.97135 -9.96549 -9.95557 -9.94545 -9.94336 -9.88830 -1.03781 -0.98888 -0.96370 -0.95733 -0.94817 -0.93839 -0.92986 -0.92791 -0.73407 -0.73093 -0.70069 -0.64710 -0.63929 -0.61072 -0.58889 -0.57728 -0.53157 -0.52641 -0.50877 -0.49853 -0.47870 -0.46284 -0.44722 -0.43776 -0.43496 -0.43129 -0.42431 -0.41797 -0.40872 -0.39838 -0.39201 -0.38220 -0.37920 -0.36995 -0.36434 -0.35431 -0.34539 -0.33170 -0.32547 -0.32219 -0.31256 -0.30463 -0.29991 -0.29463 -0.27502 -0.26701 -0.26466 -0.26202 -0.24567 -0.23665 -0.23013 -0.22343 -0.21123 -0.08103 0.00486 0.00827 0.02474 0.03023 0.04968 0.06140 0.07379 0.07618 0.09224 0.09831 0.10110 0.11133 0.11384 0.11965 0.12548 0.12772 0.13079 0.13710 0.13755 0.14863 0.15508 0.16015 0.16553 0.17230 0.17939 0.18293 0.19410 0.19724 0.21050 0.21442 0.22159 0.22687 0.23311 0.23900 0.24705 0.25841 0.26871 0.27898 0.28656 0.29928 0.31799 0.32116 0.32242 0.33171 0.33911 0.35083 0.35705 0.36899 0.37847 0.38042 0.38845 0.39454 0.40655 0.41652 0.42511 0.42849 0.44494 0.45111 0.46457 0.46864 0.47919 0.49378 0.51554 0.54465 0.55033 0.56184 0.60686 0.60968 0.62720 0.64688 0.67165 0.68601 0.69892 0.72321 0.74766 0.76217 0.78682 0.78804 0.80276 0.80983 0.81731 0.83191 0.84522 0.86572 0.87172 0.87351 0.87695 0.89722 0.90985 0.91693 0.93793 0.95970 0.98165 0.99813 1.00558 1.01807 1.02004 1.03387 1.04946 1.05202 1.07066 1.08765 1.09638 1.10298 1.12273 1.13376 1.14300 1.14745 1.15766 1.19707 1.20800 1.23061 1.26017 1.30429 1.32897 1.34383 1.39533 1.47400 1.60322 1.63775 1.66491 1.68749 1.71859 1.77899 1.79478 1.87062 22.34787 22.43088 22.46816 22.50936 22.53706 22.58092 22.60359 22.63234 22.64134 22.64914 41.45086 41.45866 41.49534 41.50406 41.52010 41.53788 41.54979 41.57443 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 O O O O O O O O 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 -0.222713 -0.281874 -0.459827 -0.454891 -0.433409 -0.412414 -0.213669 -0.264717 -0.160668 -0.127208 -0.187101 -0.049875 -0.204551 0.064087 0.200486 -0.354155 -0.716902 -0.507817 0.233510 0.264941 0.302124 0.254832 0.278840 0.238189 0.365044 0.366793 0.336947 0.194139 0.234252 0.218452 0.248922 0.231815 0.377209 0.240414 0.186431 0.214363 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 O O O O O O O O C C C C C C C C C C -0.222713 -0.281874 -0.094783 -0.088098 -0.096462 -0.035205 -0.213669 -0.264717 0.072841 0.137734 0.115022 0.204957 0.074289 0.302277 0.200486 0.074237 -0.017713 0.133391 0.00000 1.01071761e-01 -7.11910890e-01 -1.01303729e+00 1.59979461e+02 1.89224609e+00 1.29702872e+02 3.58920862e+00 -8.50112741e-01 1.10907617e+02 -9.7034 -6.3870 -0.0005 -0.0004 0.0005 3.2225 15.7309 30.4313 37.4859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2842 30.0877 37.1997 68.3569 79.9730 83.5363 102.8536 111.1601 130.9016 165.9183 174.4024 191.5164 220.7557 228.5751 240.0564 258.0092 263.2572 303.6454 331.9648 347.9924 367.2630 389.5134 401.3545 415.1536 425.0784 434.2225 440.4545 470.9713 513.4485 528.2184 555.3265 567.6267 602.9623 611.9680 660.5529 713.0704 817.1554 851.1979 858.2330 884.5842 890.4410 904.3535 927.4162 941.7647 979.4055 1012.4734 1036.0906 1039.6302 1045.9730 1049.9541 1056.7326 1064.9371 1084.1380 1108.3693 1116.8920 1125.3727 1148.9723 1177.3616 1181.3035 1215.9351 1227.6456 1246.5661 1251.5315 1258.9662 1275.6629 1280.6694 1303.2759 1305.2457 1316.6871 1333.2895 1336.7636 1343.8865 1365.6914 1381.8913 1384.9462 1390.0203 1402.2418 1431.9884 1456.4145 1461.9222 1470.3932 1473.6377 1478.3483 1653.3627 2920.5807 2951.5469 2959.0964 2987.2113 2995.2194 3003.6670 3011.7135 3047.0065 3060.3178 3075.4151 3077.8759 3086.4994 3092.6027 3103.6331 3505.1331 3526.9835 3545.5875 3564.0829 6.6034 3.8971 3.6779 6.2120 3.8606 7.0424 5.9233 2.6511 3.4050 5.4414 1.5256 4.1052 2.1402 2.0325 2.2623 4.8702 3.9088 3.8782 4.8687 1.2374 4.4052 6.0396 3.8308 1.8076 1.5652 1.9486 1.3674 4.4512 3.9193 4.1487 1.8968 3.6569 2.7928 5.1426 3.0936 5.0163 3.4539 4.9683 4.3156 5.1885 3.5281 4.8762 1.3559 5.0995 5.1795 3.2250 3.5127 3.5885 2.6875 3.8650 2.6677 2.6617 2.8414 1.3443 3.1290 1.8035 1.9609 1.6553 1.4539 1.2703 1.1681 1.2627 1.2133 1.2158 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