Gaussian 09 GINC-KIMIK2024 CBGUSER 000243717 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:42OOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22454.inp" -scrdir="/scratch/" chk=000243717.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 000243717 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 11 6 12 11 12 6 7 19 8 20 9 21 22 10 23 24 10 25 26 27 28 13 14 15 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 1.4691 1.3789 1.469 1.3789 1.209 1.209 1.5433 1.5304 1.1132 1.5304 1.1131 1.5303 1.111 1.1072 1.5303 1.111 1.1072 1.5333 1.1069 1.1078 1.1069 1.1078 1.4996 1.4996 1.5328 1.1163 1.1111 1.5328 1.1163 1.1111 1.5247 1.1085 1.1108 1.5247 1.1108 1.1085 1.0967 1.0962 1.0967 1.0967 1.0962 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 1 1 3 2 2 4 11 11 11 15 15 29 12 12 12 16 16 31 13 13 13 17 17 33 14 14 14 18 18 35 15 15 15 37 37 38 16 16 16 40 40 41 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 6 7 19 7 19 19 5 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 3 13 13 4 14 14 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.5719 119.5735 105.9272 102.5211 109.2875 113.9201 111.0359 113.4335 105.9299 102.5197 109.2872 113.9175 111.0373 113.4336 111.8139 108.9478 109.4943 110.3631 110.6521 105.3549 111.8144 108.9473 109.4949 110.3633 110.6516 105.3545 110.8388 109.704 110.0934 110.1222 110.037 105.9307 110.8396 109.7041 110.0933 110.1222 110.0368 105.9299 121.7916 108.0921 130.1114 121.7923 108.0908 130.1121 111.4183 107.8257 110.6424 110.7888 111.0916 104.8309 111.4174 107.8252 110.6438 110.7886 111.0916 104.8312 111.3676 109.8236 109.5623 110.0954 110.1882 105.6451 111.3677 109.5624 109.8237 110.1877 110.0947 105.6463 111.7601 111.8645 110.9943 107.4006 107.2383 107.3362 111.76 111.8643 110.9943 107.4005 107.2386 107.3363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 11 11 11 5 5 12 12 12 6 6 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 2 2 2 5 5 5 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 1 3 3 3 2 2 2 4 4 4 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 11 11 6 6 6 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 7 19 3 13 5 8 20 4 14 2 8 20 2 8 20 2 8 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 29 30 15 29 30 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 99.9962 -140.3145 -19.6963 6.5685 -172.7099 99.9705 -140.3425 -19.725 6.5772 -172.7025 -91.1075 156.9797 27.4344 156.9785 45.0657 -84.4796 27.4324 -84.4804 145.9743 -162.3417 -40.0867 74.6548 -48.3867 73.8683 -171.3902 79.9463 -157.7987 -43.0572 -162.3425 -40.0872 74.654 -48.3863 73.8691 -171.3898 79.9465 -157.7982 -43.057 55.7036 177.5278 -66.2757 -65.7377 56.0866 172.2831 178.0473 -60.1284 56.068 55.7049 177.5298 -66.2747 -65.7362 56.0887 172.2842 178.0493 -60.1258 56.0698 -59.6896 178.7307 62.3229 178.7314 57.1517 -59.256 62.3226 -59.2571 -175.6648 -150.9472 87.2756 -26.8325 29.8548 -91.9224 153.9695 -150.8643 87.3596 -26.7494 29.9361 -91.8399 154.0511 -175.061 62.7154 -52.8996 -55.0179 -177.2415 67.1434 61.0784 -61.1452 -176.7603 -175.0533 -52.8926 62.7239 -55.0116 67.1491 -177.2344 61.0849 -176.7544 -61.1379 60.6956 -59.7771 -179.6379 -177.2378 62.2895 -57.5713 -61.1033 178.424 58.5632 60.6986 -59.7738 -179.6346 -61.1 178.4276 58.5668 -177.2352 62.2924 -57.5684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10894 LenP2D= 34183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.71D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00266 0.00332 0.00394 0.00440 0.00442 0.00509 0.00552 0.00600 0.00944 0.01032 0.01935 0.02051 0.02220 0.02534 0.03534 0.03587 0.03622 0.03721 0.03757 0.04149 0.04174 0.04403 0.04526 0.04713 0.04816 0.04850 0.04852 0.05022 0.05141 0.05273 0.05337 0.05505 0.05530 0.05536 0.05550 0.05553 0.05806 0.05978 0.06052 0.07394 0.07854 0.07977 0.08011 0.08150 0.08173 0.08236 0.08255 0.08849 0.09748 0.09774 0.10398 0.11985 0.12119 0.12140 0.13257 0.13327 0.13951 0.15327 0.15963 0.15992 0.16001 0.16001 0.16003 0.16057 0.17191 0.19387 0.20841 0.21848 0.21886 0.21975 0.22169 0.24564 0.24996 0.25032 0.25437 0.26557 0.27436 0.27604 0.28084 0.28850 0.29186 0.29297 0.29482 0.29920 0.30004 0.30680 0.31603 0.31972 0.32214 0.32287 0.32406 0.32450 0.32469 0.32492 0.32514 0.32517 0.32551 0.32658 0.32753 0.32813 0.32832 0.32855 0.32858 0.32903 0.32936 0.32979 0.33508 0.34050 0.34052 0.34059 0.34090 0.34109 0.34700 0.36232 0.38027 0.49411 0.51238 0.89380 1.00432 RFO step: Lambda=-1.88720695D-07. 1 2 3 0.00203567 0.00000326 0.00000000 0.00000261 0.00000007 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.82646 2.65046 2.82684 2.65107 2.36716 2.36697 2.91536 2.90873 2.09174 2.90884 2.09174 2.92157 2.09338 2.08836 2.92226 2.09338 2.08828 2.92211 2.08999 2.09590 2.08990 2.09587 2.86904 2.86923 2.91408 2.09729 2.08964 2.91378 2.09749 2.08965 2.91607 2.09156 2.08945 2.91552 2.08954 2.09172 2.09066 2.09081 2.08818 2.09083 2.09092 2.08828 2.07962 2.07809 1.90038 1.84380 1.89523 1.95431 1.90747 1.96012 1.89850 1.84542 1.89523 1.95337 1.90864 1.96008 1.94994 1.89232 1.89786 1.91299 1.94079 1.86747 1.94919 1.89266 1.89782 1.91242 1.94141 1.86793 1.92907 1.91165 1.91830 1.93001 1.90840 1.86539 1.92898 1.91159 1.91790 1.93038 1.90817 1.86579 2.15839 1.91388 2.21076 2.15814 1.91450 2.21033 1.98063 1.86035 1.89676 1.92881 1.94610 1.84425 1.98014 1.85812 1.89803 1.92873 1.94738 1.84443 1.95035 1.90954 1.90531 1.91971 1.92494 1.85129 1.95235 1.90424 1.90967 1.92450 1.91955 1.85069 1.93906 1.94229 1.93914 1.87869 1.88144 1.88047 1.93964 1.94335 1.93870 1.87844 1.88095 1.87995 1.72044 -2.46089 -0.35489 0.08575 -3.03773 1.69843 -2.48409 -0.37722 0.10007 -3.02078 -1.30526 2.94534 0.76197 2.94562 0.91303 -1.27034 0.76240 -1.27019 2.82962 -3.00328 -0.89331 1.13128 -0.93706 1.17290 -3.08570 1.21678 -2.95644 -0.93185 -3.00334 -0.89434 1.13096 -0.93891 1.17009 -3.08780 1.21574 -2.95844 -0.93315 0.98038 3.11106 -1.12768 -1.11751 1.01317 3.05761 3.10443 -1.04807 0.99637 0.98269 3.11376 -1.12477 -1.11476 1.01631 3.06097 3.10661 -1.04551 0.99914 -0.99735 -3.11734 1.11590 -3.11721 1.04599 -1.00396 1.11660 -1.00339 -3.05333 -2.87238 1.28367 -0.69663 0.28800 -1.83913 2.46375 -2.88526 1.27275 -0.70725 0.27785 -1.84733 2.45586 -3.07553 1.07733 -0.94150 -0.98699 -3.11731 1.14704 1.05878 -1.07155 -3.09038 -3.05959 -0.92554 1.09205 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0.00056 0.00054 -0.00076 -0.00085 -0.00081 -0.00081 -0.00090 -0.00086 -0.00074 -0.00084 -0.00079 2.82658 2.65016 2.82707 2.65085 2.36701 2.36677 2.91541 2.90866 2.09167 2.90877 2.09166 2.92174 2.09336 2.08837 2.92238 2.09335 2.08827 2.92214 2.09001 2.09590 2.08991 2.09585 2.86918 2.86940 2.91418 2.09734 2.08959 2.91384 2.09741 2.08973 2.91605 2.09162 2.08945 2.91549 2.08957 2.09171 2.09070 2.09083 2.08821 2.09087 2.09096 2.08832 2.07974 2.07818 1.89985 1.84416 1.89503 1.95458 1.90743 1.96022 1.89798 1.84568 1.89502 1.95354 1.90881 1.96017 1.94979 1.89235 1.89808 1.91301 1.94072 1.86742 1.94900 1.89266 1.89807 1.91243 1.94132 1.86796 1.92909 1.91166 1.91823 1.93003 1.90847 1.86534 1.92897 1.91158 1.91791 1.93035 1.90822 1.86578 2.15862 1.91378 2.21061 2.15837 1.91430 2.21030 1.98062 1.86054 1.89685 1.92861 1.94624 1.84404 1.98009 1.85871 1.89783 1.92885 1.94719 1.84417 1.95046 1.90958 1.90526 1.91965 1.92497 1.85123 1.95244 1.90428 1.90960 1.92443 1.91961 1.85064 1.93912 1.94229 1.93914 1.87871 1.88135 1.88048 1.93968 1.94337 1.93869 1.87848 1.88089 1.87991 1.72094 -2.46015 -0.35393 0.08536 -3.03766 1.70029 -2.48215 -0.37514 0.09973 -3.02119 -1.30521 2.94529 0.76155 2.94539 0.91272 -1.27102 0.76187 -1.27081 2.82864 -3.00259 -0.89267 1.13200 -0.93665 1.17327 -3.08524 1.21744 -2.95583 -0.93116 -3.00276 -0.89385 1.13162 -0.93870 1.17021 -3.08751 1.21637 -2.95791 -0.93244 0.98032 3.11105 -1.12779 -1.11753 1.01320 3.05754 3.10450 -1.04795 0.99639 0.98289 3.11390 -1.12464 -1.11446 1.01655 3.06120 3.10691 -1.04526 0.99939 -0.99774 -3.11769 1.11555 -3.11764 1.04560 -1.00435 1.11618 -1.00377 -3.05372 -2.86985 1.28633 -0.69387 0.29101 -1.83600 2.46699 -2.88835 1.26912 -0.71077 0.27468 -1.85103 2.45226 -3.07515 1.07769 -0.94106 -0.98651 -3.11687 1.14757 1.05895 -1.07140 -3.09015 -3.06159 -0.92755 1.08995 -0.97550 1.15854 -3.10714 1.07087 -3.07828 -1.06077 1.04844 -1.04479 -3.14028 -3.11020 1.07976 -1.01573 -1.07432 3.11564 1.02015 1.05280 -1.04124 -3.13643 -1.06968 3.11946 1.02428 -3.10450 1.08465 -1.01054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000021 0.007894 0.002036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.282926e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 11 6 12 11 12 6 7 19 8 20 9 21 22 10 23 24 10 25 26 27 28 13 14 15 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 1.4957 1.4026 1.4959 1.4029 1.2526 1.2525 1.5427 1.5392 1.1069 1.5393 1.1069 1.546 1.1078 1.1051 1.5464 1.1078 1.1051 1.5463 1.106 1.1091 1.1059 1.1091 1.5182 1.5183 1.5421 1.1098 1.1058 1.5419 1.1099 1.1058 1.5431 1.1068 1.1057 1.5428 1.1057 1.1069 1.1063 1.1064 1.105 1.1064 1.1065 1.1051 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 6 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 1 1 3 2 2 4 11 11 11 15 15 29 12 12 12 16 16 31 13 13 13 17 17 33 14 14 14 18 18 35 15 15 15 37 37 38 16 16 16 40 40 41 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 6 7 19 7 19 19 5 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 3 13 13 4 14 14 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.1532 119.0656 108.8836 105.6422 108.5887 111.9735 109.2899 112.3063 108.7759 105.735 108.5886 111.9198 109.3568 112.3043 111.7233 108.4217 108.7396 109.6064 111.1993 106.9982 111.6804 108.4412 108.7373 109.5734 111.2347 107.0244 110.5274 109.5293 109.9104 110.5811 109.3433 106.8791 110.5227 109.5261 109.8877 110.6028 109.33 106.9019 123.6664 109.657 126.6674 123.6525 109.6929 126.6426 113.482 106.5905 108.6765 110.5125 111.5034 105.6677 113.4535 106.4626 108.7488 110.5079 111.5765 105.6779 111.747 109.4087 109.1662 109.9911 110.291 106.0712 111.8612 109.1051 109.4161 110.2658 109.9819 106.0369 111.1 111.285 111.1046 107.6409 107.7987 107.7429 111.133 111.3455 111.0794 107.6266 107.7705 107.7129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 11 11 11 5 5 12 12 12 6 6 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 2 2 2 5 5 5 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 1 3 3 3 2 2 2 4 4 4 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 14 14 14 35 35 35 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 5 5 11 11 6 6 6 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 7 19 3 13 5 8 20 4 14 2 8 20 2 8 20 2 8 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 29 30 15 29 30 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 98.574 -140.9986 -20.3335 4.9133 -174.0493 97.3127 -142.3278 -21.6133 5.7337 -173.0778 -74.7856 168.7558 43.6577 168.7715 52.313 -72.7851 43.6821 -72.7765 162.1254 -172.0751 -51.183 64.8174 -53.6899 67.2022 -176.7974 69.7165 -169.3914 -53.391 -172.0788 -51.2418 64.799 -53.7955 67.0415 -176.9177 69.6568 -169.5062 -53.4654 56.1718 178.2508 -64.6113 -64.0285 58.0506 175.1884 177.871 -60.05 57.0879 56.3042 178.4052 -64.4444 -63.8709 58.2301 175.3805 177.9954 -59.9036 57.2467 -57.1439 -178.6102 63.9365 -178.603 59.9307 -57.5226 63.9764 -57.4899 -174.9432 -164.5751 73.5491 -39.9141 16.5014 -105.3744 141.1624 -165.3135 72.923 -40.5224 15.9195 -105.844 140.7106 -176.2147 61.7264 -53.9442 -56.5501 -178.609 65.7205 60.6637 -61.3952 -177.0658 -175.3017 -53.0296 62.5699 -55.8237 66.4484 -177.9521 61.4455 -176.2824 -60.6829 60.0343 -59.8954 -179.9573 -178.242 61.8283 -58.2335 -61.5894 178.4809 58.419 60.3642 -59.6101 -179.6577 -61.2417 178.7839 58.7364 -177.832 62.1936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:42OOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.096594 0.000000 2.262706 3.288466 0.000000 3.287946 2.262718 3.564047 0.000000 1.469058 2.405047 2.755401 3.579579 0.000000 2.405014 1.469046 3.579843 2.755459 1.543268 0.000000 2.339874 3.765569 3.993227 4.915984 1.530379 2.576619 0.000000 3.765533 2.339845 4.916147 3.993510 2.576584 1.530383 2.983542 0.000000 3.715159 4.120021 5.174188 5.669233 2.534623 2.961561 1.530286 2.522340 0.000000 4.119996 3.715141 5.669210 5.174419 2.961519 2.534633 2.522328 1.530285 1.533289 0.000000 1.378932 3.419419 1.209029 3.266068 2.461512 3.298377 3.547563 4.752361 4.901239 5.341321 0.000000 3.419119 1.378945 3.266329 1.209021 3.298201 2.461533 4.752248 3.547719 5.341311 4.901348 3.351288 0.000000 2.331247 4.584998 2.459051 3.704844 3.725696 4.388370 4.587750 5.889171 6.030230 6.397884 1.499635 4.193960 0.000000 4.584788 2.331240 3.705192 2.459055 4.388210 3.725683 5.889032 4.587806 6.397799 6.030248 4.194037 1.499639 5.059734 0.000000 3.634916 5.731037 2.942560 4.893645 4.921540 5.730896 5.757333 7.222158 7.226481 7.750866 2.505454 5.257724 1.532826 5.800515 0.000000 5.731281 3.634547 4.894865 2.942871 5.730863 4.921292 7.222094 5.756808 7.750563 7.226036 5.258627 2.505446 5.801556 1.532828 6.451774 0.000000 4.822559 6.942277 4.415740 5.722011 6.213932 6.894238 6.966696 8.406099 8.459928 8.901587 3.855284 6.305134 2.525322 6.868386 1.524685 7.265612 0.000000 6.942485 4.822344 5.723107 4.415890 6.894241 6.213780 8.406068 6.966323 8.901362 8.459598 6.305900 3.855277 6.869224 2.525326 7.265327 1.524687 8.070350 0.000000 2.116017 2.444087 2.332714 3.948520 1.113151 2.203194 2.221735 3.054077 3.002532 3.601490 2.550718 3.377158 4.013553 4.120322 4.950109 5.583913 6.375254 6.556438 0.000000 2.444066 2.116000 3.948908 2.332917 2.203207 1.113145 3.054124 2.221736 3.601536 3.002545 3.377444 2.550822 4.120610 4.013632 5.584020 4.950025 6.556501 6.375225 3.071657 0.000000 2.395301 4.281268 4.458720 4.981262 2.163490 2.933478 1.111043 3.439765 2.181611 2.823981 3.727492 5.081750 4.442589 6.374366 5.713057 7.578065 6.741120 8.866542 3.095405 3.003362 0.000000 2.697198 4.517663 4.002449 5.659551 2.167668 3.517051 1.107175 3.979773 2.182371 3.489499 3.655379 5.455457 4.672790 6.465174 5.614836 7.850009 6.862893 8.937922 2.462152 4.033764 1.764006 0.000000 4.281226 2.395264 4.981360 4.458918 2.933438 2.163488 3.439757 1.111046 2.823989 2.181617 5.081809 3.727590 6.374437 4.442574 7.578006 5.712372 8.866471 6.740606 3.003297 3.095401 4.150698 4.256653 0.000000 4.517638 2.697168 5.659862 4.002973 3.517031 2.167677 3.979778 1.107173 3.489502 2.182361 5.455670 3.655693 6.465414 4.672986 7.850029 5.614236 8.937929 6.862474 4.033727 2.462163 4.256672 5.022601 1.764003 0.000000 4.484082 5.210136 6.069151 6.648348 3.489183 3.985591 2.170042 3.484490 1.106859 2.178032 5.713392 6.402310 6.728741 7.495279 7.899225 8.834376 9.071540 10.003073 3.981030 4.484599 2.490805 2.519149 3.818125 4.335132 0.000000 4.183300 4.177332 5.191595 6.031238 2.838983 3.339562 2.175747 2.789974 1.107822 2.177664 5.173600 5.491531 6.460469 6.329432 7.529551 7.763650 8.869619 8.772473 2.886984 4.209130 3.097346 2.499745 2.636355 3.808774 1.767916 0.000000 5.210116 4.484062 6.648325 6.069453 3.985558 3.489195 3.484484 2.170045 2.178033 1.106861 6.402322 5.713545 7.495365 6.728787 8.834665 7.898645 10.003291 9.071096 4.484564 3.981036 3.818114 4.335140 2.490826 2.519124 2.500980 2.513618 0.000000 4.177299 4.183279 6.031262 5.191885 3.339518 2.838987 2.789960 2.175748 2.177664 1.107825 5.491574 5.173744 6.329565 6.460536 7.764047 7.529215 8.772781 8.869380 4.209089 2.886993 2.636344 3.808774 3.097353 2.499746 2.513609 3.095451 1.767911 0.000000 2.804622 4.453138 2.985994 3.053528 4.112803 4.385944 5.118124 5.904614 6.457281 6.569182 2.125995 3.781136 1.116269 4.671351 2.193216 5.167490 2.753000 6.310373 4.490933 3.922698 4.909832 5.405862 6.453068 6.302134 7.216339 6.937993 7.653191 6.425724 0.000000 2.397349 5.107652 3.285479 4.274572 3.862283 4.593069 4.380347 6.012235 5.863007 6.275891 2.158309 4.873502 1.111109 5.922167 2.193149 6.683620 2.803236 7.844407 4.365993 4.203621 3.996418 4.442097 6.628329 6.598935 6.412920 6.439362 7.381466 6.058144 1.765098 0.000000 4.453203 2.805334 3.054077 2.985518 4.386381 4.113340 5.905066 5.118864 6.569829 6.457966 3.781243 2.125991 4.671032 1.116268 5.166022 2.193215 6.308968 2.752952 3.923183 4.491291 6.453428 6.302493 4.910685 5.406618 7.653812 6.426458 7.217116 6.938577 4.441405 5.638196 0.000000 5.106877 2.396983 4.274010 3.285678 4.592276 3.861945 6.011476 4.380189 6.275260 5.862729 4.872887 2.158331 5.921640 1.111112 6.682069 2.193153 7.843160 2.803294 4.202504 4.365926 6.627743 6.597951 3.996082 4.442354 7.380840 6.057363 6.412733 6.439231 5.638111 6.738270 1.765103 0.000000 3.798624 6.154578 3.106354 5.663070 4.990862 6.047775 5.624168 7.463407 7.109641 7.841020 2.781298 5.896677 2.175068 6.435162 1.108546 7.250394 2.171400 8.018103 4.927492 6.032168 5.637798 5.272204 7.762570 8.210207 7.693248 7.353009 8.905275 7.909840 3.108626 2.539379 5.728215 7.210024 0.000000 4.028479 5.566646 2.698052 4.785594 5.131967 5.846209 6.168665 7.327900 7.555414 8.033162 2.701080 4.986121 2.173380 5.249210 1.110780 5.842982 2.174265 6.478748 4.965281 5.811806 6.287461 6.053736 7.552477 7.931699 8.327743 7.729842 9.084617 8.162924 2.574953 3.106120 4.484581 6.128662 1.768288 0.000000 5.567397 4.028313 4.787613 2.698099 5.846637 5.131917 7.328300 6.168266 8.033242 7.555153 4.987722 2.701016 5.250943 2.173384 5.843745 1.110783 6.479709 2.174262 5.812280 4.965250 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3.408768 1.252545 3.353101 2.498967 4.761864 3.648034 5.448426 4.971300 3.308751 0.000000 2.388480 4.479784 2.479023 3.740931 3.800669 4.526313 4.731840 6.022612 6.181593 6.637947 1.518231 4.042336 0.000000 4.454748 2.389348 3.735365 2.478758 4.508686 3.800049 6.008352 4.742436 6.633419 6.188404 4.030753 1.518331 4.685748 0.000000 3.758992 5.535441 2.929744 4.880869 5.045416 5.825731 6.022086 7.285483 7.441875 7.984477 2.559050 5.019312 1.542062 5.254806 0.000000 5.495373 3.760965 4.853840 2.927221 5.801766 5.046309 7.266030 6.041733 7.981091 7.456718 4.985916 2.558585 5.227957 1.541906 5.632935 0.000000 4.934850 6.759106 4.442927 5.661700 6.337470 7.021144 7.216909 8.531718 8.695445 9.190783 3.920209 6.040191 2.553917 6.257035 1.543120 6.306543 0.000000 6.711903 4.939076 5.620475 4.438924 6.993282 6.338987 8.507417 7.240512 9.186214 8.713299 5.994066 3.920217 6.212823 2.555267 6.284505 1.542826 6.905607 0.000000 2.125523 2.582401 2.400223 4.175487 1.106901 2.175668 2.210847 2.900461 2.915594 3.487339 2.569252 3.596284 4.055055 4.436851 5.038980 5.853623 6.469912 6.858567 0.000000 2.585481 2.125700 4.194556 2.403702 2.176533 1.106903 2.902390 2.210871 3.487902 2.914587 3.613739 2.571886 4.460394 4.057898 5.884192 5.043738 6.894150 6.474898 3.071792 0.000000 2.556806 4.235106 4.678474 4.748208 2.161958 2.840789 1.107769 3.384611 2.183284 2.813174 3.929612 4.935150 4.736022 6.320536 6.151387 7.424604 7.169237 8.773402 3.098809 2.749302 0.000000 2.676885 4.619679 4.115538 5.591605 2.164139 3.498618 1.105114 3.974204 2.201621 3.511443 3.678310 5.484549 4.701131 6.626350 5.837521 7.890693 7.038611 9.054484 2.494430 3.886015 1.778822 0.000000 4.234360 2.559643 4.759046 4.685570 2.838788 2.162261 3.382152 1.107770 2.811582 2.183179 4.942845 3.936948 6.331625 4.745961 7.440870 6.169911 8.794518 7.192609 2.745803 3.099150 4.063302 4.203955 0.000000 4.621140 2.678594 5.609935 4.134860 3.498082 2.164123 3.975023 1.105070 3.511919 2.202358 5.499478 3.694892 6.648117 4.722592 7.921905 5.874552 9.093955 7.082339 3.883630 2.494841 4.208021 5.019524 1.779088 0.000000 4.591749 5.350728 6.139876 6.625197 3.505455 3.993241 2.180955 3.507741 1.105976 2.194687 5.798791 6.470737 6.906664 7.704249 8.180601 9.019736 9.369943 10.257155 3.909884 4.332458 2.501352 2.537056 3.823226 4.366303 0.000000 4.211142 4.408163 5.133000 6.166923 2.840901 3.381444 2.188196 2.809572 1.109104 2.181131 5.140023 5.695145 6.491409 6.690608 7.602581 8.135479 8.962280 9.207455 2.764476 4.139225 3.100692 2.525752 2.624755 3.825522 1.779217 0.000000 5.350003 4.593726 6.630728 6.148326 3.992986 3.505268 3.507591 2.181199 2.194927 1.105928 6.474247 5.806859 7.709133 6.918545 9.023683 8.204089 10.262652 9.399106 4.332674 3.908410 3.824517 4.365836 2.502263 2.536890 2.543973 2.511058 0.000000 4.405290 4.210516 6.171109 5.138118 3.379101 2.838732 2.808883 2.188210 2.180945 1.109085 5.697480 5.144344 6.694956 6.498198 8.139070 7.618102 9.212248 8.980646 4.137284 2.761278 2.625997 3.825293 3.100535 2.527235 2.510742 3.094255 1.779426 0.000000 2.720683 4.279363 3.062728 2.997953 4.080044 4.436194 5.100821 5.975048 6.488489 6.698964 2.121082 3.546402 1.109837 4.225242 2.192969 4.529862 2.784941 5.627116 4.485320 4.171592 4.967151 5.284466 6.396207 6.433755 7.249701 6.896831 7.774055 6.645060 0.000000 2.492875 5.109197 3.257767 4.333723 3.971954 4.843342 4.558986 6.294472 6.087051 6.664971 2.145464 4.792556 1.105791 5.630757 2.202462 6.182508 2.830890 7.249858 4.389159 4.658500 4.391911 4.414310 6.705625 6.972655 6.661731 6.508409 7.756315 6.611226 1.765607 0.000000 4.248199 2.714368 2.982162 3.063626 4.405173 4.067805 5.944263 5.093012 6.673970 6.475445 3.529144 2.119546 4.226750 1.109946 4.561466 2.192854 5.678189 2.781170 4.131416 4.481017 6.371053 6.394801 4.956029 5.288040 7.748278 6.618313 7.239759 6.886013 3.980587 5.251076 0.000000 5.098474 2.498886 4.344625 3.256791 4.840843 3.979962 6.296219 4.579729 6.676762 6.106308 4.795349 2.146488 5.640288 1.105794 6.216539 2.203243 7.297834 2.840037 4.652605 4.395767 6.708381 6.968921 4.415523 4.441196 7.768258 6.625042 6.686539 6.525210 5.257079 6.560540 1.765815 0.000000 3.997798 6.005053 3.007742 5.695128 5.178833 6.190465 6.010150 7.564536 7.414726 8.150351 2.824174 5.712054 2.176536 5.956862 1.106806 6.505636 2.184957 7.092957 5.034390 6.374919 6.246634 5.633390 7.627487 8.314881 8.092638 7.477581 9.160451 8.386855 3.102276 2.545578 5.159768 6.828201 0.000000 4.107151 5.264648 2.725855 4.735503 5.212909 5.830715 6.388009 7.249310 7.698694 8.130456 2.760091 4.675352 2.172572 4.606398 1.105690 4.936578 2.187957 5.397471 5.057938 5.993590 6.631536 6.296049 7.297363 7.819991 8.538017 7.761520 9.124774 8.374039 2.557495 3.103776 3.804986 5.536689 1.767805 0.000000 5.207439 4.099783 4.695505 2.713369 5.790122 5.199462 7.210343 6.391396 8.106953 7.694574 4.626144 2.751726 4.564305 2.171680 4.926861 1.105740 5.413997 2.187415 5.947974 5.049275 7.261081 7.768738 6.633952 6.317973 9.099358 8.350843 8.541989 7.758157 3.755929 5.487218 2.561395 3.103489 5.894180 4.317398 0.000000 5.979318 4.007775 5.681139 3.013521 6.183082 5.194162 7.565185 6.048074 8.168871 7.451113 5.692089 2.830424 5.940535 2.176558 6.512274 1.106893 7.118667 2.184645 6.360694 5.052428 7.631227 8.304359 6.282771 5.688812 9.179803 8.404790 8.138724 7.514899 5.140078 6.803198 3.102239 2.542089 7.418516 5.909262 1.767515 0.000000 5.143698 6.651614 4.805579 5.231003 6.544616 6.998419 7.506746 8.532464 8.957074 9.275887 4.218179 5.741010 2.820266 5.924613 2.198716 5.739063 1.106328 6.366849 6.775038 6.752163 7.373276 7.482070 8.869281 8.972056 9.669904 9.295195 10.351181 9.222098 2.595340 3.196129 5.495335 7.009462 3.110416 2.554827 4.751442 6.469745 0.000000 5.053244 7.255396 4.971868 6.119197 6.514539 7.300968 7.181484 8.801545 8.708517 9.290114 4.259270 6.618978 2.822026 7.035344 2.201115 7.145768 1.106411 7.869602 6.755220 7.092914 7.021930 6.925059 9.142957 9.407753 9.271571 9.054244 10.379577 9.230118 3.136785 2.649058 6.516193 8.077481 2.555226 3.113907 6.231617 7.884010 1.786060 0.000000 5.874445 7.572968 5.057631 6.575946 7.220982 7.939047 8.130974 9.428643 9.590242 10.131342 4.746313 6.851572 3.518428 6.878192 2.197785 6.859858 1.105019 7.242355 7.234542 7.886810 8.157864 7.887061 9.608977 10.003502 10.277497 9.776442 11.186083 10.212941 3.806271 3.844170 6.200530 7.889095 2.528872 2.534073 5.994386 7.740689 1.786732 1.786165 0.000000 6.595102 5.145620 5.178552 4.797643 6.960169 6.538229 8.493991 7.519471 9.256185 8.960909 5.684213 4.216459 5.869605 2.825233 5.705618 2.198943 6.356690 1.106419 6.706414 6.772557 8.833801 8.916994 7.386264 7.515092 10.328991 9.202441 9.684296 9.299201 5.433105 6.952730 2.595633 3.213042 6.433893 4.722212 2.552513 3.110475 5.931213 7.381003 6.569845 0.000000 7.220344 5.063763 6.086821 4.974064 7.285586 6.526705 8.792350 7.218281 9.301932 8.742285 6.583529 4.263980 7.001114 2.822543 7.129951 2.201663 7.873407 1.106469 7.068842 6.770040 9.137299 9.383704 7.058703 6.981318 10.391836 9.241363 9.317897 9.088510 6.476507 8.039694 3.127052 2.658467 7.863068 6.221408 3.114131 2.558157 7.395089 8.834201 8.209488 1.786017 0.000000 7.521274 5.877741 6.530576 5.052253 7.909090 7.221975 9.402284 8.156223 10.126646 9.609892 6.800124 4.745330 6.825657 3.519152 6.828505 2.197247 7.232727 1.105071 7.849426 7.238893 9.585497 9.960751 8.182857 7.934094 11.180361 10.208093 10.309775 9.796798 6.139811 7.832487 3.804928 3.850090 7.707791 5.966175 2.535083 2.525762 6.568884 8.198257 7.515496 1.786527 1.785912 0.000000 0.4441515 0.2773555 0.1876399 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= 217 217 220 220 220 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10926 LenP2D= 34257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.54D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 218 218 218 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.223716144378 -847.235631826469 -0.011915682091 -847.563340946717 -0.327709120249 -847.494572785574 0.068768161143 -847.689904336199 -0.195331550625 -847.714419043537 -0.024514707338 -847.714870742328 -0.000451698791 -847.714918589263 -0.000047846935 -847.714922463139 -0.000003873877 -847.715041364527 -0.000118901387 -847.715041952642 -0.000000588116 -847.715041910846 0.000000041796 -847.715041992702 -0.000000081856 -847.715042008967 -0.000000016265 -847.715042009249 -0.000000000282 -847.715042009282 -0.000000000033 -847.715042009311 -0.000000000029 -847.715042009 17 8.443542287982e+02 -4.843477122317e+03 1.719371939798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.54728698e-03 7.09334172e-01 3.19558936e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007345897 0.004558674 -0.012576483 0.007256697 0.003416041 0.012888734 0.024174919 -0.029167933 0.057490978 -0.023916676 -0.024075267 -0.059890037 -0.003826154 0.006819592 -0.005336937 0.003960473 0.006694768 0.005915969 -0.005786697 0.005406782 0.002763761 0.005455093 0.005575160 -0.002127748 -0.003546170 0.009123173 0.002313514 0.003627690 0.009139094 -0.001653462 -0.020137028 0.019297552 -0.048689683 0.020033321 0.015083453 0.050294395 -0.004520295 -0.007617881 -0.006292495 0.004494922 -0.008050312 0.005775502 0.002076042 -0.004041578 0.005297011 -0.002067424 -0.003618179 -0.005853898 -0.003619985 -0.004952501 0.000294451 0.003791374 -0.004997376 -0.000690031 0.002105004 0.003341778 -0.004947280 -0.002126761 0.002838262 0.005221393 0.003992780 -0.000459678 0.000911010 0.001025204 -0.001675795 0.000444995 -0.004050759 -0.000419658 -0.000951921 -0.001009656 -0.001585294 -0.000577693 -0.000377002 -0.000125638 -0.000140785 0.001832885 -0.000680896 0.000501031 0.000363668 -0.000148841 0.000153906 -0.001833520 -0.000706039 -0.000528814 -0.001082132 0.000491154 0.004548846 0.003295017 -0.000288157 0.004486776 0.001169914 0.000835222 -0.004533346 -0.003318946 0.000077248 -0.004526496 0.000264178 0.000544870 -0.000838660 -0.001016860 0.002002568 -0.001853985 0.001019896 0.001847699 0.002040610 -0.000317954 0.000498225 0.000905350 0.004936959 -0.002024151 -0.003625438 -0.004172789 0.004081391 -0.003503772 -0.003272716 -0.004411058 0.002300901 -0.004931293 -0.002361501 0.003392971 0.004071316 0.003875313 0.003876124 0.003329360 -0.004140284 -0.002679267 0.059890037 0.011848677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.730957856041 -847.731000290741 -0.000042434699 -847.730999340012 0.000000950728 -847.731000692261 -0.000001352249 -847.731000738335 -0.000000046074 -847.731000769115 -0.000000030780 -847.731000769645 -0.000000000530 -847.731000769681 -0.000000000035 -847.731000769713 -0.000000000032 -847.731000770 9 8.435296213448e+02 -4.823008619111e+03 1.709624659633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797297 -18.797185 -18.755542 -18.755404 -10.023057 -10.022918 -9.961563 -9.961462 -9.904471 -9.904420 -9.904408 -9.904306 -9.903625 -9.903538 -9.892435 -9.892249 -9.881637 -9.881500 -1.003253 -0.994512 -0.927937 -0.922086 -0.768029 -0.720741 -0.720175 -0.687830 -0.687105 -0.642773 -0.633901 -0.580354 -0.567631 -0.539398 -0.531043 -0.512777 -0.498830 -0.497468 -0.440713 -0.438478 -0.433640 -0.430878 -0.420055 -0.407831 -0.406326 -0.394217 -0.390263 -0.378371 -0.372320 -0.361715 -0.359949 -0.357417 -0.356463 -0.345736 -0.326803 -0.325642 -0.320911 -0.315901 -0.310768 -0.299614 -0.297496 -0.296106 -0.295619 -0.289919 -0.286087 -0.284377 -0.283390 -0.280397 -0.263260 -0.237848 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79730 -18.79718 -18.75554 -18.75540 -10.02306 -10.02292 -9.96156 -9.96146 -9.90447 -9.90442 -9.90441 -9.90431 -9.90363 -9.90354 -9.89244 -9.89225 -9.88164 -9.88150 -1.00325 -0.99451 -0.92794 -0.92209 -0.76803 -0.72074 -0.72018 -0.68783 -0.68711 -0.64277 -0.63390 -0.58035 -0.56763 -0.53940 -0.53104 -0.51278 -0.49883 -0.49747 -0.44071 -0.43848 -0.43364 -0.43088 -0.42006 -0.40783 -0.40633 -0.39422 -0.39026 -0.37837 -0.37232 -0.36171 -0.35995 -0.35742 -0.35646 -0.34574 -0.32680 -0.32564 -0.32091 -0.31590 -0.31077 -0.29961 -0.29750 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13241 0.85925 0.94741 0.92276 1.20355 1.00708 1.20420 0.42616 0.18281 0.39583 1.13241 0.85925 0.94740 0.92272 1.19988 1.01193 1.20291 0.42314 0.19071 0.39106 1.13252 0.85915 0.97417 0.86305 1.05851 1.27163 1.04844 0.36813 0.44237 0.23288 1.13252 0.85915 0.97418 0.86328 1.05964 1.27194 1.04695 0.36762 0.44440 0.23080 1.17446 0.81396 0.74529 0.56626 0.84029 0.77933 0.92326 0.03857 0.00625 0.14275 1.17446 0.81396 0.74531 0.56623 0.83554 0.76738 0.93972 0.03817 0.00220 0.14756 1.17427 0.81420 0.72339 0.63893 0.89846 0.84727 0.92389 0.17184 0.06316 0.19588 1.17427 0.81420 0.72335 0.63935 0.89927 0.84727 0.92303 0.17106 0.06551 0.19386 1.17429 0.81428 0.72222 0.63292 0.86822 0.88426 0.90506 0.07591 0.13997 0.17484 1.17429 0.81428 0.72223 0.63316 0.86682 0.88286 0.90774 0.07373 0.13819 0.17883 1.17470 0.81385 0.81043 0.25400 0.75331 0.81567 0.84987 0.13361 0.05247 0.07107 1.17470 0.81384 0.81042 0.25396 0.75454 0.82239 0.84186 0.13261 0.05538 0.06966 1.17424 0.81417 0.72554 0.65333 0.91587 0.87861 0.89407 0.18518 0.10032 0.15930 1.17424 0.81417 0.72552 0.65358 0.91594 0.87460 0.89803 0.18563 0.10079 0.15878 1.17429 0.81433 0.72450 0.60229 0.91563 0.85505 0.88696 0.17685 0.08109 0.11449 1.17428 0.81433 0.72451 0.60211 0.91656 0.85553 0.88576 0.17771 0.07717 0.11706 1.17426 0.81438 0.72457 0.68635 0.91059 0.89624 0.89484 0.21272 0.18541 0.18533 1.17426 0.81438 0.72455 0.68639 0.91093 0.89170 0.89908 0.21371 0.17751 0.19259 0.50829 0.23268 0.50834 0.23267 0.51076 0.27386 0.51299 0.26737 0.51076 0.27423 0.51297 0.26720 0.51425 0.27446 0.51274 0.28979 0.51426 0.27437 0.51275 0.28990 0.50321 0.23808 0.50759 0.25671 0.50311 0.23776 0.50758 0.25630 0.51330 0.27819 0.51221 0.26867 0.51215 0.26885 0.51330 0.27821 0.51058 0.27806 0.51092 0.28034 0.51107 0.26805 0.51053 0.27788 0.51091 0.28037 0.51106 0.26818 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.281452 -0.281420 -0.250849 -0.250477 -0.030420 -0.030535 -0.451289 -0.451177 -0.391971 -0.392130 0.271038 0.270640 -0.500618 -0.501269 -0.345482 -0.345010 -0.684689 -0.685099 0.259034 0.258991 0.215384 0.219639 0.215006 0.219829 0.211294 0.197472 0.211371 0.197343 0.258712 0.235704 0.259127 0.236123 0.208508 0.219120 0.219008 0.208487 0.211362 0.208741 0.220881 0.211591 0.208726 0.220756 0.00000 -1.48293610e-02 7.63342643e-01 3.53904845e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0377 1.9402 0.0900 1.9427 -103.7280 -94.9037 -118.0212 -0.2690 3.1528 0.9661 1.8230 10.6473 -12.4702 -0.2690 3.1528 0.9661 9.1369 16.4421 21.3114 2.9987 -12.3405 5.3767 2.4424 5.5734 5.5315 -5.7683 -2796.0019 -4702.6721 -493.9810 5.4070 -54.7942 6.2793 -92.9875 -34.3213 -97.5293 -1256.6426 -564.8887 -882.5630 -30.3426 -30.3778 0.0466 0 -847.7310008 6.156E-9 3.938E-5 1.355336,7.9159793,-9.2713152,-0.2000303,2.3440057,0.7182457 C01 [X(C14H24O4)] -0.0148294 0.7633426 0.0353905 @ -0.000009915 -0.000115224 0.000097896 -0.000014331 -0.000119594 -0.000060361 -0.000015952 -0.000022880 -0.000117697 0.000072302 -0.000001323 0.000124813 -0.000080811 -0.000007041 -0.000024072 0.000052473 -0.000010304 0.000003349 0.000005236 -0.000000181 0.000008813 -0.000003531 0.000012413 0.000007878 0.000015158 0.000020729 0.000012329 0.000000647 -0.000001759 -0.000022476 0.000052112 0.000176326 0.000076458 -0.000072044 0.000158168 -0.000119529 -0.000009071 0.000003650 0.000008754 -0.000058667 -0.000035317 0.000000076 -0.000002904 -0.000022232 -0.000042719 0.000011937 -0.000016949 0.000036392 0.000010729 0.000023881 0.000026485 -0.000010916 0.000033638 -0.000024621 -0.000000636 -0.000013549 -0.000023668 0.000003870 -0.000011955 0.000026004 -0.000014059 -0.000015112 0.000006514 -0.000017319 0.000007002 -0.000002636 -0.000000488 -0.000014273 -0.000008920 0.000004789 0.000015498 0.000004099 -0.000011418 0.000003427 0.000008526 -0.000012580 -0.000000104 0.000000494 -0.000002543 0.000003968 -0.000000533 -0.000000482 0.000004530 0.000004758 -0.000005545 -0.000020777 -0.000007093 0.000029445 -0.000000722 -0.000022591 0.000042799 0.000009655 0.000017501 0.000014451 0.000008267 0.000010513 -0.000008891 -0.000007758 0.000016388 0.000005294 0.000003252 0.000003684 0.000002717 -0.000005018 -0.000009485 -0.000000811 0.000012645 -0.000003538 0.000014953 -0.000018518 -0.000009762 -0.000007088 0.000000147 -0.000011248 -0.000001677 -0.000017253 0.000001450 -0.000006503 -0.000006559 0.000009859 0.000023069 0.000000746 0.000005015 0.000006204 -0.000013542 -0.000007100 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:42OOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000243717 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:42OOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23284.inp" -scrdir="/scratch/" chk=000243717-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 000243717 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000058 0.116432 0.026641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.347094e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1422.1233288272 228 528 228 70 70 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 42 42 42 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:42OOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041091 0.000000 2.341845 3.262105 0.000000 3.236450 2.341894 3.907717 0.000000 1.495696 2.470499 2.839641 3.633839 0.000000 2.471998 1.495899 3.650555 2.838515 1.542742 0.000000 2.418233 3.843204 4.121575 4.854587 1.539237 2.554678 0.000000 3.843665 2.419921 4.867645 4.130541 2.553913 1.539289 2.972945 0.000000 3.815608 4.279718 5.219843 5.709791 2.553629 2.984174 1.546028 2.541462 0.000000 4.278705 3.816832 5.714546 5.224825 2.983448 2.553327 2.541236 1.546392 1.546315 0.000000 1.402565 3.332694 1.252649 3.402052 2.499636 3.367087 3.639769 4.772092 4.966467 5.451526 0.000000 3.313584 1.402888 3.408768 1.252545 3.353100 2.498966 4.761864 3.648034 5.448426 4.971299 3.308752 0.000000 2.388480 4.479785 2.479024 3.740931 3.800670 4.526314 4.731840 6.022612 6.181593 6.637948 1.518231 4.042336 0.000000 4.454748 2.389348 3.735365 2.478758 4.508686 3.800049 6.008353 4.742437 6.633419 6.188405 4.030754 1.518331 4.685748 0.000000 3.758992 5.535442 2.929744 4.880869 5.045417 5.825731 6.022086 7.285483 7.441875 7.984477 2.559050 5.019313 1.542063 5.254807 0.000000 5.495373 3.760965 4.853840 2.927220 5.801766 5.046309 7.266030 6.041734 7.981091 7.456718 4.985916 2.558586 5.227957 1.541906 5.632935 0.000000 4.934849 6.759106 4.442927 5.661700 6.337469 7.021144 7.216909 8.531717 8.695445 9.190782 3.920209 6.040190 2.553916 6.257035 1.543119 6.306542 0.000000 6.711903 4.939076 5.620475 4.438924 6.993281 6.338987 8.507418 7.240512 9.186214 8.713299 5.994067 3.920217 6.212824 2.555267 6.284505 1.542826 6.905607 0.000000 2.125523 2.582401 2.400223 4.175487 1.106900 2.175668 2.210847 2.900461 2.915593 3.487338 2.569252 3.596284 4.055056 4.436851 5.038980 5.853623 6.469912 6.858568 0.000000 2.585481 2.125700 4.194556 2.403702 2.176533 1.106902 2.902390 2.210871 3.487902 2.914587 3.613739 2.571885 4.460394 4.057898 5.884192 5.043738 6.894149 6.474898 3.071791 0.000000 2.556807 4.235106 4.678475 4.748208 2.161959 2.840790 1.107770 3.384610 2.183285 2.813174 3.929613 4.935150 4.736023 6.320536 6.151388 7.424605 7.169237 8.773403 3.098809 2.749302 0.000000 2.676886 4.619680 4.115538 5.591606 2.164139 3.498619 1.105114 3.974204 2.201622 3.511443 3.678310 5.484549 4.701131 6.626351 5.837521 7.890694 7.038611 9.054485 2.494430 3.886016 1.778822 0.000000 4.234360 2.559643 4.759045 4.685570 2.838788 2.162261 3.382152 1.107771 2.811581 2.183180 4.942845 3.936948 6.331625 4.745962 7.440871 6.169912 8.794518 7.192610 2.745802 3.099150 4.063302 4.203955 0.000000 4.621141 2.678595 5.609935 4.134861 3.498082 2.164123 3.975024 1.105070 3.511918 2.202358 5.499478 3.694892 6.648117 4.722593 7.921906 5.874553 9.093955 7.082339 3.883630 2.494841 4.208021 5.019525 1.779089 0.000000 4.591749 5.350728 6.139876 6.625197 3.505455 3.993241 2.180955 3.507740 1.105976 2.194687 5.798791 6.470736 6.906664 7.704249 8.180601 9.019736 9.369942 10.257155 3.909884 4.332458 2.501352 2.537057 3.823226 4.366303 0.000000 4.211142 4.408163 5.132999 6.166923 2.840901 3.381444 2.188196 2.809572 1.109104 2.181130 5.140022 5.695145 6.491409 6.690608 7.602581 8.135479 8.962279 9.207455 2.764475 4.139224 3.100692 2.525753 2.624755 3.825522 1.779217 0.000000 5.350003 4.593726 6.630727 6.148326 3.992986 3.505268 3.507592 2.181199 2.194927 1.105928 6.474247 5.806858 7.709133 6.918545 9.023683 8.204089 10.262651 9.399107 4.332673 3.908411 3.824517 4.365837 2.502263 2.536890 2.543972 2.511057 0.000000 4.405290 4.210516 6.171109 5.138118 3.379101 2.838732 2.808883 2.188209 2.180945 1.109085 5.697480 5.144343 6.694955 6.498198 8.139070 7.618102 9.212247 8.980646 4.137283 2.761278 2.625997 3.825293 3.100535 2.527235 2.510742 3.094255 1.779427 0.000000 2.720683 4.279363 3.062729 2.997953 4.080044 4.436194 5.100821 5.975048 6.488489 6.698964 2.121083 3.546402 1.109837 4.225242 2.192969 4.529862 2.784940 5.627117 4.485320 4.171592 4.967152 5.284466 6.396208 6.433756 7.249701 6.896832 7.774055 6.645060 0.000000 2.492875 5.109197 3.257767 4.333723 3.971955 4.843342 4.558986 6.294472 6.087052 6.664972 2.145464 4.792556 1.105791 5.630757 2.202461 6.182508 2.830889 7.249858 4.389159 4.658501 4.391912 4.414310 6.705625 6.972656 6.661731 6.508409 7.756315 6.611226 1.765607 0.000000 4.248199 2.714368 2.982162 3.063626 4.405172 4.067804 5.944262 5.093012 6.673969 6.475444 3.529144 2.119547 4.226751 1.109946 4.561466 2.192855 5.678189 2.781170 4.131416 4.481016 6.371053 6.394801 4.956029 5.288040 7.748278 6.618312 7.239759 6.886012 3.980588 5.251076 0.000000 5.098473 2.498885 4.344625 3.256790 4.840842 3.979961 6.296219 4.579729 6.676761 6.106308 4.795349 2.146489 5.640288 1.105794 6.216539 2.203243 7.297834 2.840037 4.652605 4.395766 6.708381 6.968921 4.415524 4.441197 7.768258 6.625042 6.686539 6.525210 5.257079 6.560540 1.765815 0.000000 3.997798 6.005053 3.007742 5.695128 5.178833 6.190465 6.010150 7.564536 7.414726 8.150350 2.824174 5.712054 2.176536 5.956862 1.106806 6.505636 2.184957 7.092957 5.034391 6.374919 6.246634 5.633390 7.627487 8.314881 8.092638 7.477581 9.160451 8.386855 3.102276 2.545577 5.159767 6.828201 0.000000 4.107150 5.264647 2.725855 4.735503 5.212909 5.830715 6.388009 7.249309 7.698694 8.130456 2.760090 4.675351 2.172572 4.606398 1.105690 4.936578 2.187957 5.397471 5.057938 5.993589 6.631536 6.296048 7.297363 7.819991 8.538017 7.761520 9.124774 8.374039 2.557495 3.103775 3.804986 5.536689 1.767805 0.000000 5.207439 4.099782 4.695505 2.713368 5.790121 5.199462 7.210343 6.391396 8.106953 7.694574 4.626144 2.751726 4.564305 2.171680 4.926861 1.105739 5.413997 2.187415 5.947973 5.049274 7.261081 7.768738 6.633951 6.317973 9.099358 8.350842 8.541988 7.758156 3.755929 5.487218 2.561396 3.103489 5.894180 4.317398 0.000000 5.979318 4.007775 5.681139 3.013521 6.183082 5.194162 7.565185 6.048074 8.168871 7.451113 5.692090 2.830424 5.940535 2.176557 6.512274 1.106892 7.118667 2.184645 6.360694 5.052428 7.631228 8.304360 6.282771 5.688812 9.179803 8.404790 8.138724 7.514900 5.140078 6.803198 3.102239 2.542089 7.418515 5.909262 1.767515 0.000000 5.143697 6.651614 4.805579 5.231003 6.544616 6.998418 7.506746 8.532463 8.957074 9.275887 4.218179 5.741009 2.820266 5.924612 2.198716 5.739062 1.106328 6.366849 6.775038 6.752162 7.373276 7.482070 8.869281 8.972056 9.669904 9.295195 10.351181 9.222097 2.595340 3.196129 5.495335 7.009461 3.110416 2.554826 4.751442 6.469744 0.000000 5.053243 7.255396 4.971867 6.119196 6.514538 7.300968 7.181483 8.801544 8.708517 9.290113 4.259269 6.618977 2.822025 7.035344 2.201114 7.145767 1.106411 7.869602 6.755219 7.092914 7.021930 6.925058 9.142957 9.407752 9.271571 9.054243 10.379576 9.230117 3.136784 2.649057 6.516193 8.077480 2.555225 3.113907 6.231616 7.884010 1.786060 0.000000 5.874445 7.572967 5.057631 6.575945 7.220981 7.939046 8.130974 9.428642 9.590242 10.131342 4.746313 6.851572 3.518428 6.878192 2.197785 6.859858 1.105020 7.242355 7.234542 7.886809 8.157865 7.887061 9.608977 10.003502 10.277497 9.776442 11.186083 10.212940 3.806271 3.844170 6.200530 7.889094 2.528872 2.534073 5.994386 7.740688 1.786732 1.786165 0.000000 6.595102 5.145620 5.178552 4.797642 6.960168 6.538229 8.493991 7.519471 9.256184 8.960909 5.684213 4.216460 5.869605 2.825232 5.705618 2.198943 6.356690 1.106419 6.706414 6.772557 8.833801 8.916994 7.386264 7.515092 10.328991 9.202440 9.684295 9.299201 5.433106 6.952730 2.595633 3.213042 6.433893 4.722212 2.552513 3.110475 5.931213 7.381003 6.569845 0.000000 7.220344 5.063762 6.086821 4.974063 7.285585 6.526705 8.792350 7.218281 9.301931 8.742286 6.583529 4.263981 7.001113 2.822542 7.129951 2.201663 7.873406 1.106469 7.068842 6.770040 9.137300 9.383704 7.058703 6.981319 10.391836 9.241362 9.317897 9.088509 6.476507 8.039694 3.127052 2.658467 7.863067 6.221408 3.114130 2.558156 7.395089 8.834200 8.209487 1.786016 0.000000 7.521274 5.877742 6.530576 5.052253 7.909090 7.221975 9.402285 8.156224 10.126646 9.609892 6.800124 4.745331 6.825657 3.519152 6.828505 2.197247 7.232726 1.105071 7.849426 7.238892 9.585497 9.960751 8.182858 7.934095 11.180361 10.208093 10.309775 9.796797 6.139811 7.832487 3.804929 3.850090 7.707791 5.966175 2.535084 2.525762 6.568883 8.198257 7.515496 1.786527 1.785912 0.000000 C14H24O4 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:42OOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441515 0.2773555 0.1876399 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= 12246 NPrTT= 61176 LenC2= 10926 LenP2D= 34257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.54D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 219 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.241286426890 -847.166254866346 0.075031560544 -847.519946193870 -0.353691327524 -847.489770811662 0.030175382208 -847.676093415465 -0.186322603803 -847.730577649260 -0.054484233795 -847.731080721052 -0.000503071792 -847.731176161422 -0.000095440370 -847.731180569057 -0.000004407635 -847.730969612601 0.000210956456 -847.730967809338 0.000001803263 -847.730970274680 -0.000002465342 -847.730970279115 -0.000000004436 -847.730970312086 -0.000000032971 -847.730970312597 -0.000000000511 -847.730970312947 -0.000000000350 -847.730970312972 -0.000000000025 -847.730970313 17 8.435297244714e+02 -4.823008664726e+03 1.709624641114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791283. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.68D+02 4.28D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 3.55D+01 1.79D+00. 126 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.05D-01 2.69D-02. 126 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.01D-05 3.70D-04. 60 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.10D-09 3.49D-06. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 7.15D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 567 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.094 -0.072 151.178 -0.011 -4.496 133.882 268.963 -0.038 224.304 -0.059 -21.203 274.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3246.200S 2018-01-20T12:26:09.000+01:00 -18.79729 -18.79719 -18.75555 -18.75540 -10.02306 -10.02292 -9.96156 -9.96146 -9.90447 -9.90441 -9.90441 -9.90431 -9.90363 -9.90354 -9.89243 -9.89225 -9.88163 -9.88150 -1.00325 -0.99451 -0.92794 -0.92209 -0.76802 -0.72074 -0.72017 -0.68783 -0.68711 -0.64277 -0.63390 -0.58035 -0.56763 -0.53940 -0.53104 -0.51278 -0.49883 -0.49747 -0.44071 -0.43848 -0.43364 -0.43087 -0.42006 -0.40783 -0.40633 -0.39422 -0.39026 -0.37837 -0.37232 -0.36171 -0.35995 -0.35742 -0.35646 -0.34574 -0.32680 -0.32564 -0.32091 -0.31590 -0.31077 -0.29961 -0.29750 -0.29611 -0.29562 -0.28992 -0.28609 -0.28438 -0.28339 -0.28040 -0.26326 -0.23785 -0.22236 -0.22160 -0.04219 -0.03836 0.03648 0.06788 0.07624 0.09348 0.09553 0.09722 0.10973 0.11027 0.11299 0.11354 0.12638 0.12979 0.13241 0.13578 0.13779 0.14654 0.15467 0.15867 0.16184 0.16883 0.16914 0.17334 0.17867 0.17887 0.18216 0.18300 0.19034 0.19657 0.19774 0.20141 0.20596 0.21304 0.21432 0.21447 0.21929 0.22401 0.23615 0.23714 0.24712 0.25109 0.25553 0.26784 0.27135 0.27731 0.27830 0.28583 0.28620 0.29185 0.29773 0.30581 0.31059 0.31592 0.32119 0.33044 0.33687 0.34060 0.35637 0.35954 0.37778 0.38193 0.39886 0.39954 0.40690 0.41243 0.41467 0.42561 0.42823 0.44718 0.45465 0.46152 0.47231 0.48336 0.48875 0.49675 0.50509 0.51027 0.53885 0.55796 0.56421 0.57547 0.63379 0.64824 0.64909 0.67491 0.67711 0.68819 0.70908 0.73476 0.77791 0.78937 0.83867 0.84893 0.86272 0.86360 0.87547 0.88209 0.90642 0.91789 0.94441 0.95098 0.95260 0.96729 0.97195 0.98318 0.99000 1.00172 1.02282 1.04012 1.04212 1.05128 1.06148 1.07151 1.08340 1.09612 1.09835 1.10869 1.11772 1.12266 1.12587 1.15046 1.15157 1.16823 1.18008 1.19553 1.20655 1.23453 1.23683 1.25619 1.33249 1.36281 1.41005 1.42428 1.43590 1.46979 1.70853 1.72013 1.79387 1.83786 22.39377 22.43412 22.44933 22.54720 22.55387 22.56864 22.58799 22.63657 22.63762 22.64508 22.65940 22.66738 22.66998 22.67194 41.53186 41.53726 41.58175 41.58255 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.281397 -0.281405 -0.250805 -0.250512 -0.030580 -0.030681 -0.451002 -0.451014 -0.392113 -0.392202 0.270915 0.270715 -0.500590 -0.501282 -0.345483 -0.344987 -0.684670 -0.685063 0.259103 0.259044 0.215308 0.219598 0.214968 0.219806 0.211312 0.197488 0.211395 0.197367 0.258710 0.235704 0.259124 0.236123 0.208509 0.219115 0.219001 0.208477 0.211358 0.208734 0.220879 0.211578 0.208714 0.220743 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 C C C C C C C C C C C C C C -0.281397 -0.281405 -0.250805 -0.250512 0.228523 0.228364 -0.016096 -0.016241 0.016686 0.016559 0.270915 0.270715 -0.006176 -0.006035 0.082140 0.082491 -0.043700 -0.044027 0.00000 7.64209533e-01 -1.28741256e-02 -1.73069301e-03 2.00094317e+02 -7.16113336e-02 1.51178455e+02 -1.11048996e-02 -4.49578288e+00 1.33881721e+02 -17.8919 -7.9604 -3.8946 -0.0008 -0.0006 -0.0003 18.2844 23.1353 28.7914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1333 22.5506 27.8118 30.9259 41.5731 61.2046 71.5149 77.8082 93.0883 112.0531 116.4654 155.8641 184.4508 221.7502 225.7621 226.9799 239.1665 262.1115 299.6013 319.3337 338.7652 349.4387 370.8737 413.1353 441.6918 460.4459 524.1745 551.9624 552.7400 563.6509 671.8955 678.9821 736.4654 738.2981 783.7313 828.8452 838.1022 862.8512 865.8295 870.3013 872.4670 880.8751 886.2269 911.2715 937.6789 958.1561 973.6111 990.4347 1051.5062 1053.0468 1054.4434 1064.4899 1088.9660 1095.9380 1104.6660 1108.3597 1113.0523 1128.7955 1138.1924 1145.5297 1156.2775 1209.4491 1221.1733 1221.8506 1239.4418 1243.1355 1278.8788 1280.5491 1282.3951 1285.3320 1294.1063 1298.5775 1307.6308 1331.1015 1335.9335 1342.3708 1342.7517 1358.2646 1362.7536 1366.6336 1389.9377 1390.1734 1441.4477 1444.2146 1467.2821 1467.4812 1472.4326 1472.7635 1474.1819 1477.3615 1477.7097 1477.9618 1486.1949 1486.3012 1632.7934 1644.0546 2973.9025 2974.4665 2977.8488 2980.1288 2980.5919 2981.7130 2991.7501 2992.8298 2998.5070 2999.3701 3018.9570 3030.8474 3034.2748 3034.8671 3044.4340 3047.5025 3053.0354 3053.7171 3060.7383 3065.4126 3076.1535 3076.4531 3076.8154 3077.5735 3.5756 1.7814 3.6621 1.8422 2.8107 4.8951 4.0889 6.6125 2.9753 3.2267 3.4560 2.9849 3.9444 3.3514 1.1123 1.1815 2.9173 5.5526 4.6073 1.8281 3.7445 3.5874 3.0758 3.9072 3.2216 2.9984 4.4309 2.9271 2.9517 2.2989 5.8681 5.4145 1.1732 1.1701 1.7491 2.8374 2.4231 1.6480 1.3295 2.2326 2.4523 2.3014 1.6916 2.0188 2.3922 2.4233 3.8101 2.8000 1.4557 2.2105 2.3811 1.5371 2.8086 1.8782 1.8588 2.5279 2.5092 2.3533 2.6064 2.8399 1.7929 1.4571 1.3253 1.3294 1.3713 1.2629 1.2671 1.1865 1.1397 1.1543 1.3713 1.4054 1.2612 1.4053 1.4601 1.4856 1.4888 1.5624 1.7519 1.5388 1.2135 1.2137 1.0859 1.0825 1.0878 1.0881 1.0806 1.0538 1.0524 1.0437 1.0440 1.0930 1.0783 1.0772 10.1738 9.7058 1.0358 1.0357 1.0671 1.0606 1.0646 1.0644 1.0630 1.0623 1.0611 1.0611 1.0842 1.0856 1.0960 1.0961 1.0956 1.1000 1.0987 1.0989 1.1015 1.1017 1.0989 1.1016 1.0990 1.1017 0.0007 0.0005 0.0017 0.0010 0.0029 0.0108 0.0123 0.0236 0.0152 0.0239 0.0276 0.0427 0.0791 0.0971 0.0334 0.0359 0.0983 0.2248 0.2437 0.1098 0.2532 0.2581 0.2493 0.3929 0.3703 0.3745 0.7173 0.5254 0.5313 0.4303 1.5608 1.4707 0.3749 0.3758 0.6330 1.1484 1.0028 0.7229 0.5872 0.9963 1.0998 1.0521 0.7828 0.9877 1.2392 1.3108 2.1279 1.6183 0.9483 1.4442 1.5598 1.0262 1.9623 1.3291 1.3364 1.8297 1.8315 1.7667 1.9894 2.1956 1.4123 1.2558 1.1644 1.1693 1.2412 1.1498 1.2210 1.1463 1.1043 1.1236 1.3530 1.3963 1.2706 1.4670 1.5353 1.5772 1.5816 1.6983 1.9169 1.6933 1.3813 1.3819 1.3293 1.3303 1.3799 1.3805 1.3803 1.3467 1.3476 1.3422 1.3432 1.4067 1.4032 1.4020 15.9806 15.4566 5.3973 5.3991 5.5750 5.5500 5.5722 5.5756 5.6058 5.6063 5.6211 5.6241 5.8220 5.8754 5.9451 5.9480 5.9829 6.0192 6.0339 6.0374 6.0800 6.0994 6.1265 6.1427 6.1298 6.1479 0.0634 0.8268 1.2205 0.3027 0.2950 0.1157 0.5039 4.5684 0.2735 4.4255 0.3790 1.3358 1.0146 3.4999 0.4100 0.4014 3.0941 16.8930 0.3521 1.4820 1.4184 4.4625 6.6500 8.5785 1.7813 0.1171 0.4603 4.7586 3.6039 0.1610 0.1173 6.9241 19.0030 5.9452 0.5427 14.1594 2.8056 0.7271 1.0284 3.3456 4.6576 0.0111 6.9028 6.8837 21.4269 0.1474 167.0304 50.0543 4.6924 2.0553 12.2365 0.6692 63.2210 112.1059 0.8666 40.6510 33.2185 25.1640 100.3405 330.7017 5.3695 0.7633 0.4106 6.6024 0.0011 1.4819 2.6013 28.2350 4.2143 0.3169 14.2398 78.3772 1.0704 0.3396 0.4513 0.4972 0.9367 46.8666 16.5543 13.7614 10.0330 6.0167 52.0426 1.6122 9.1159 6.6315 21.9244 3.4696 5.5448 18.8806 5.2112 3.9995 4.9422 26.9065 65.5079 230.7968 37.6933 37.5669 28.0585 36.4304 2.9998 3.3177 31.7320 0.2318 23.6404 23.0761 12.5614 12.3051 1.3908 1.0398 57.2561 45.4336 0.8055 0.4207 0.5984 71.2932 45.3906 113.2170 58.8401 38.5840 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 -0.01 0.02 -0.01 0.01 0.04 0.01 -0.03 0.05 0.00 0.04 0.03 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.01 0.02 0.00 -0.01 0.02 -0.01 0.00 0.02 0.00 -0.01 0.02 0.02 -0.02 0.02 -0.02 0.03 -0.01 0.06 -0.02 -0.01 -0.07 0.02 -0.06 0.17 -0.01 -0.04 -0.14 0.01 -0.09 0.24 0.00 -0.10 -0.28 -0.01 0.03 0.00 0.00 0.04 0.00 0.00 0.02 0.01 0.01 0.02 0.00 0.02 0.02 -0.01 -0.01 0.03 0.00 -0.01 0.02 0.00 0.01 0.02 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