Gaussian 09 GINC-KIMIK2027 CBGUSER 000279273 EM64L-G09RevD.01 22-Mar-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 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,9,10,2,3,4,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:33OCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s2;s3s7;s1s4;s5;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4136.inp" -scrdir="/scratch/" chk=000279273.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 000279273 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 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 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 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 (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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 9 30 4 6 7 16 5 6 8 17 5 9 18 10 19 20 21 8 22 23 24 25 26 27 11 12 13 28 14 29 15 31 15 32 33 1.4455 0.9739 1.5613 1.5543 1.5546 1.0956 1.5667 1.556 1.5542 1.0954 1.5678 1.5304 1.1165 1.5065 1.1186 1.0947 1.0964 1.5526 1.0996 1.0995 1.1006 1.0993 1.1024 1.1053 1.4037 1.4059 1.3975 1.0905 1.3966 1.0882 1.3976 1.0889 1.3984 1.0886 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 6 6 7 5 5 5 6 6 8 2 2 2 5 5 9 3 3 3 4 4 10 2 2 2 3 3 20 2 2 2 8 8 22 3 3 3 7 7 24 1 1 1 4 4 26 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 30 6 7 16 7 16 16 6 8 17 8 17 17 5 9 18 9 18 18 4 10 19 10 19 19 3 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 11 12 12 13 28 28 14 29 29 15 31 31 15 32 32 14 33 33 110.1657 102.4081 107.2223 113.6735 101.4853 116.3938 114.2353 100.9743 109.4868 113.551 101.8361 115.7017 113.9642 103.5724 112.951 109.2703 112.0914 111.386 107.5812 102.2013 115.1541 107.8539 115.4475 109.6249 106.3322 93.699 114.2281 113.6304 114.2541 113.5627 107.2824 103.0832 111.1304 112.154 111.6724 112.1339 106.771 103.5533 111.9072 111.0966 111.807 111.6146 106.9531 104.3838 109.3224 107.929 113.0669 112.1271 109.7384 121.2154 119.8728 118.8358 120.5113 120.166 119.3223 120.5137 120.0854 119.4008 120.3235 119.7021 119.9744 120.2914 119.7953 119.9133 119.5194 120.257 120.2235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 30 30 30 6 6 6 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 6 6 6 16 16 16 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 5 5 5 18 18 18 3 3 4 4 19 19 2 2 2 22 22 22 23 23 23 5 5 12 12 5 5 11 11 10 10 28 28 10 10 29 29 11 11 31 31 12 12 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 26 27 5 9 18 5 9 18 5 9 18 3 20 21 3 20 21 3 20 21 8 22 23 8 22 23 8 22 23 4 10 19 4 10 19 4 10 19 2 20 21 2 20 21 2 20 21 7 24 25 7 24 25 7 24 25 3 10 19 3 10 19 3 10 19 1 26 27 1 26 27 1 26 27 11 12 11 12 11 12 3 24 25 3 24 25 3 24 25 13 28 13 28 14 29 14 29 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 -170.5969 -49.3618 69.9524 -31.501 89.991 -150.3035 74.8576 -163.6504 -43.9449 -157.9034 -36.4113 83.2941 54.5511 -64.1666 172.2961 -56.1846 -174.9023 61.5603 179.173 60.4553 -63.082 -70.1659 170.0795 50.6493 36.8442 -82.9105 157.6593 162.9254 43.1707 -76.2595 39.7405 165.6997 -75.7688 -67.1323 58.8269 177.3584 164.2419 -69.7988 48.7326 -57.7306 60.9657 -175.5317 55.0886 173.7849 -62.7126 179.2427 -62.061 61.4416 72.2117 -48.3726 -167.8453 -34.0772 -154.6615 85.8658 -159.3911 80.0246 -39.4481 -4.9825 -130.75 109.23 -127.0498 107.1827 -12.8373 112.3499 -13.4175 -133.4375 86.3356 -32.3817 -157.091 -157.1184 84.1644 -40.545 -34.3372 -153.0545 82.2361 -145.3384 37.8688 -26.5204 156.6868 95.2844 -81.5084 -1.6355 119.0167 -121.2243 117.7447 -121.603 -1.8441 -122.4644 -1.8122 117.9468 -177.602 2.6094 -0.7767 179.4348 177.6555 -2.4252 0.7865 -179.2942 0.3156 -179.7208 -179.8941 0.0695 -0.3348 179.7311 179.7454 -0.1887 0.1489 -179.9267 -179.8147 0.1098 -0.139 179.9365 179.7951 -0.1294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7588 LenP2D= 25843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.97D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00295 0.00352 0.00668 0.00724 0.01498 0.01540 0.02047 0.02082 0.02092 0.02111 0.02116 0.02119 0.02122 0.02124 0.02131 0.02484 0.02803 0.03222 0.03948 0.04123 0.04246 0.04400 0.04529 0.04831 0.04995 0.05092 0.05336 0.05456 0.05524 0.05606 0.05778 0.06087 0.06383 0.06747 0.06800 0.07267 0.07424 0.08904 0.09101 0.09657 0.11195 0.11302 0.11625 0.13538 0.14879 0.15998 0.15999 0.16000 0.16001 0.16087 0.16525 0.16891 0.21932 0.22000 0.22093 0.22546 0.22955 0.23800 0.23976 0.24171 0.25444 0.25833 0.27164 0.27328 0.28225 0.31051 0.31713 0.31919 0.32754 0.33164 0.33348 0.33650 0.33736 0.33754 0.33760 0.34109 0.34161 0.34206 0.34299 0.34889 0.34950 0.34970 0.35072 0.35144 0.41280 0.41736 0.43497 0.45409 0.45591 0.45996 0.46772 0.52263 RFO step: Lambda=-1.04321452D-07. 1 2 0.00065374 0.00000023 0.00000017 0.00000010 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.78655 1.87059 2.95068 2.94114 2.94098 2.08134 2.96479 2.93907 2.94779 2.08444 2.98954 2.89453 2.08965 2.89012 2.10563 2.08984 2.08785 2.97676 2.08933 2.08770 2.08574 2.08905 2.10286 2.10251 2.68405 2.68544 2.67091 2.07074 2.66929 2.07074 2.67048 2.07164 2.67180 2.07163 2.07077 1.91111 1.78746 1.88311 1.96738 1.76454 2.04455 1.99374 1.75619 1.91718 1.98360 1.77567 2.01774 1.98975 1.80220 1.97890 1.91061 1.95521 1.94151 1.87589 1.78779 2.04055 1.85478 2.03311 1.87982 1.85630 1.64643 1.98989 1.97156 1.97831 1.97273 1.89745 1.79896 1.93175 1.95238 1.93973 1.96438 1.87737 1.79974 1.95420 1.92732 1.96489 1.94357 1.87496 1.87138 1.93129 1.92967 1.92399 1.92094 1.88695 2.12002 2.10668 2.05468 2.11620 2.09133 2.07566 2.11656 2.08616 2.08046 2.09957 2.08905 2.09456 2.09930 2.08983 2.09406 2.08005 2.10155 2.10159 3.13692 -1.04740 1.04271 -0.54462 1.57495 -2.61388 1.30814 -2.85548 -0.76112 -2.75722 -0.63765 1.45671 0.95397 -1.10484 3.00072 -0.98918 -3.04799 1.05757 3.11592 1.05711 -1.12051 -1.22246 2.98543 0.89213 0.64628 -1.42901 2.76088 2.85829 0.78300 -1.31029 0.69042 2.93524 -1.27968 -1.17225 1.07257 3.14083 2.85828 -1.18008 0.88818 -1.00588 1.06240 -3.05167 0.96747 3.03574 -1.07833 3.13307 -1.08184 1.08728 1.26063 -0.85599 -2.94443 -0.58892 -2.70554 1.48920 -2.77326 1.39330 -0.69514 -0.08833 -2.33781 1.86316 -2.22383 1.80988 -0.27234 1.95931 -0.29017 -2.37238 1.19165 -0.91185 -2.99176 -3.06017 1.11951 -0.96039 -0.92235 -3.02585 1.17743 -2.62123 0.58632 -0.50036 2.70719 1.59451 -1.48113 -0.03521 2.07414 -2.10201 2.03453 -2.13931 -0.03228 -2.14162 -0.03227 2.07476 -3.08030 0.06177 -0.00278 3.13930 3.08257 -0.06144 0.00453 -3.13948 0.00034 -3.14146 3.14145 -0.00035 -0.00385 3.13767 3.14015 -0.00151 0.00046 -3.14048 -3.14093 0.00131 0.00127 -3.14097 -3.14025 0.00069 0.00008 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00009 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00000 -0.00008 0.00020 0.00012 0.00004 0.00006 -0.00017 -0.00015 -0.00008 -0.00010 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00007 0.00003 -0.00005 0.00005 0.00009 -0.00001 0.00009 -0.00001 0.00023 0.00011 0.00002 -0.00003 0.00006 0.00005 -0.00011 0.00012 -0.00007 0.00001 -0.00046 -0.00002 0.00006 -0.00004 0.00004 0.00003 -0.00002 0.00016 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00005 0.00001 0.00001 -0.00030 0.00000 -0.00002 0.00007 0.00002 0.00010 -0.00017 0.00006 -0.00008 -0.00004 0.00001 0.00007 -0.00002 0.00001 -0.00003 -0.00008 0.00032 0.00026 -0.00045 0.00014 0.00005 -0.00024 -0.00012 -0.00001 0.00014 -0.00007 -0.00006 0.00002 -0.00020 0.00006 0.00020 0.00000 0.00000 -0.00008 -0.00005 0.00000 0.00012 -0.00007 -0.00002 -0.00013 0.00010 -0.00003 0.00014 -0.00047 -0.00005 0.00014 0.00015 0.00014 0.00010 0.00008 -0.00009 0.00003 -0.00005 0.00005 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00001 -0.00004 -0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00066 -0.00080 -0.00062 -0.00025 0.00014 -0.00051 -0.00023 0.00015 -0.00050 -0.00041 -0.00003 -0.00068 -0.00002 0.00026 0.00002 0.00000 0.00028 0.00003 0.00014 0.00042 0.00017 -0.00008 -0.00002 -0.00011 -0.00008 -0.00002 -0.00012 -0.00003 0.00002 -0.00007 -0.00028 -0.00028 -0.00024 -0.00029 -0.00030 -0.00026 -0.00017 -0.00018 -0.00014 0.00022 0.00005 0.00021 0.00016 0.00000 0.00015 0.00019 0.00002 0.00018 -0.00015 -0.00021 -0.00029 -0.00020 -0.00026 -0.00034 -0.00028 -0.00034 -0.00042 0.00029 0.00019 0.00009 0.00015 0.00005 -0.00005 0.00032 0.00022 0.00012 -0.00030 -0.00003 -0.00034 -0.00008 0.00018 -0.00012 0.00014 0.00040 0.00010 0.00118 0.00078 0.00133 0.00092 0.00135 0.00094 0.00018 0.00017 0.00039 0.00017 0.00015 0.00038 0.00028 0.00026 0.00049 -0.00017 -0.00010 0.00023 0.00029 0.00016 0.00018 -0.00023 -0.00021 -0.00006 -0.00006 -0.00013 -0.00012 0.00007 0.00005 0.00005 0.00003 -0.00011 0.00005 -0.00011 0.00005 0.00010 -0.00006 0.00012 -0.00004 2.78678 1.87070 2.95069 2.94111 2.94103 2.08139 2.96468 2.93919 2.94772 2.08445 2.98909 2.89451 2.08971 2.89008 2.10566 2.08987 2.08783 2.97692 2.08932 2.08771 2.08574 2.08907 2.10288 2.10247 2.68402 2.68546 2.67093 2.07075 2.66928 2.07077 2.67048 2.07166 2.67185 2.07164 2.07078 1.91081 1.78745 1.88309 1.96745 1.76456 2.04465 1.99357 1.75625 1.91710 1.98357 1.77568 2.01781 1.98974 1.80221 1.97887 1.91052 1.95554 1.94177 1.87544 1.78794 2.04060 1.85455 2.03299 1.87982 1.85644 1.64636 1.98983 1.97159 1.97811 1.97278 1.89765 1.79896 1.93175 1.95229 1.93968 1.96439 1.87749 1.79967 1.95418 1.92719 1.96499 1.94354 1.87510 1.87091 1.93124 1.92981 1.92414 1.92107 1.88705 2.12010 2.10659 2.05471 2.11615 2.09138 2.07566 2.11658 2.08613 2.08047 2.09960 2.08901 2.09457 2.09927 2.08982 2.09410 2.08005 2.10154 2.10160 3.13627 -1.04820 1.04209 -0.54487 1.57509 -2.61439 1.30790 -2.85533 -0.76162 -2.75763 -0.63768 1.45603 0.95395 -1.10458 3.00074 -0.98918 -3.04772 1.05761 3.11606 1.05753 -1.12034 -1.22254 2.98541 0.89202 0.64620 -1.42904 2.76076 2.85826 0.78302 -1.31037 0.69014 2.93497 -1.27992 -1.17255 1.07228 3.14057 2.85811 -1.18026 0.88804 -1.00566 1.06245 -3.05146 0.96763 3.03574 -1.07817 3.13325 -1.08182 1.08745 1.26048 -0.85620 -2.94472 -0.58911 -2.70580 1.48887 -2.77354 1.39296 -0.69556 -0.08804 -2.33762 1.86325 -2.22368 1.80992 -0.27239 1.95964 -0.28995 -2.37226 1.19135 -0.91188 -2.99209 -3.06025 1.11969 -0.96051 -0.92221 -3.02545 1.17753 -2.62005 0.58709 -0.49903 2.70812 1.59586 -1.48018 -0.03502 2.07431 -2.10162 2.03470 -2.13916 -0.03190 -2.14134 -0.03201 2.07525 -3.08047 0.06167 -0.00255 3.13959 3.08273 -0.06126 0.00429 -3.13969 0.00028 -3.14152 3.14132 -0.00047 -0.00378 3.13773 3.14020 -0.00148 0.00035 -3.14043 -3.14104 0.00137 0.00137 -3.14103 -3.14014 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000014 0.003467 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.728689e-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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 9 30 4 6 7 16 5 6 8 17 5 9 18 10 19 20 21 8 22 23 24 25 26 27 11 12 13 28 14 29 15 31 15 32 33 1.4746 0.9899 1.5614 1.5564 1.5563 1.1014 1.5689 1.5553 1.5599 1.103 1.582 1.5317 1.1058 1.5294 1.1143 1.1059 1.1048 1.5752 1.1056 1.1048 1.1037 1.1055 1.1128 1.1126 1.4203 1.4211 1.4134 1.0958 1.4125 1.0958 1.4132 1.0963 1.4139 1.0963 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 4 6 6 7 5 5 5 6 6 8 2 2 2 5 5 9 3 3 3 4 4 10 2 2 2 3 3 20 2 2 2 8 8 22 3 3 3 7 7 24 1 1 1 4 4 26 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 30 6 7 16 7 16 16 6 8 17 8 17 17 5 9 18 9 18 18 4 10 19 10 19 19 3 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 11 12 12 13 28 28 14 29 29 15 31 31 15 32 32 14 33 33 109.4987 102.4138 107.8945 112.7225 101.1008 117.1442 114.2331 100.6223 109.8461 113.6521 101.7382 115.6082 114.0045 103.2585 113.3829 109.4699 112.0254 111.2403 107.4805 102.4331 116.9146 106.2711 116.4888 107.7059 106.3579 94.3335 114.0124 112.9623 113.3487 113.029 108.716 103.0729 110.681 111.8629 111.1381 112.5509 107.5654 103.1175 111.9673 110.427 112.5801 111.3584 107.4273 107.2222 110.6549 110.5618 110.2366 110.0615 108.1142 121.4683 120.704 117.7245 121.2493 119.8242 118.9265 121.2702 119.5282 119.2015 120.2965 119.694 120.0095 120.2811 119.7382 119.9806 119.1779 120.41 120.4121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 30 30 30 6 6 6 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 6 6 6 16 16 16 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 5 5 5 18 18 18 3 3 4 4 19 19 2 2 2 22 22 22 23 23 23 5 5 12 12 5 5 11 11 10 10 28 28 10 10 29 29 11 11 31 31 12 12 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 26 27 5 9 18 5 9 18 5 9 18 3 20 21 3 20 21 3 20 21 8 22 23 8 22 23 8 22 23 4 10 19 4 10 19 4 10 19 2 20 21 2 20 21 2 20 21 7 24 25 7 24 25 7 24 25 3 10 19 3 10 19 3 10 19 1 26 27 1 26 27 1 26 27 11 12 11 12 11 12 3 24 25 3 24 25 3 24 25 13 28 13 28 14 29 14 29 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 179.7325 -60.0117 59.7428 -31.2045 90.238 -149.7642 74.9506 -163.6069 -43.6091 -157.977 -36.5345 83.4633 54.6585 -63.3029 171.9287 -56.6758 -174.6372 60.5945 178.5293 60.5679 -64.2005 -70.0419 171.0524 51.1155 37.0291 -81.8765 158.1866 163.7682 44.8626 -75.0743 39.5581 168.177 -73.3204 -67.1651 61.4538 179.9563 163.7674 -67.6136 50.8889 -57.6325 60.8711 -174.8477 55.4317 173.9352 -61.7836 179.5116 -61.9849 62.2963 72.2288 -49.0447 -168.7037 -33.7425 -155.0159 85.3251 -158.8962 79.8303 -39.8287 -5.0609 -133.9467 106.7513 -127.4158 103.6984 -15.6037 112.2604 -16.6254 -135.9274 68.2766 -52.2452 -171.4149 -175.3349 64.1433 -55.0265 -52.8469 -173.3687 67.4616 -150.1857 33.5934 -28.6685 155.1107 91.3586 -84.8623 -2.0172 118.8395 -120.4366 116.57 -122.5732 -1.8493 -122.7058 -1.8491 118.8748 -176.4884 3.5394 -0.1591 179.8687 176.6181 -3.5203 0.2593 -179.8791 0.0193 -179.9923 179.9918 -0.0199 -0.2205 179.7754 179.9175 -0.0867 0.0263 -179.9365 -179.962 0.0752 0.0726 -179.9646 -179.9232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,9,10,2,3,4,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:33OCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s2;s3s7;s1s4;s5;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164077 0.000000 4.731304 2.269180 0.000000 2.351705 1.561265 2.439384 0.000000 3.736889 2.458506 1.566682 1.567765 0.000000 4.260134 1.554332 1.556009 2.428245 2.409109 0.000000 4.284502 1.554551 2.440756 2.508264 3.009078 2.407244 0.000000 5.163651 2.433118 1.554208 2.930754 2.548451 2.414291 1.552641 0.000000 1.445473 2.577406 3.618712 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0.000000 4.004478 2.246365 2.237247 2.728919 2.663749 1.105893 3.426747 3.433354 3.027114 4.172863 5.171264 4.920868 6.516384 6.318497 7.013183 2.702335 2.678452 3.803334 2.483208 0.000000 4.959961 2.232645 2.232496 3.439308 3.423186 1.104844 2.659359 2.685205 4.267380 4.772886 5.883593 5.293879 7.158672 6.680198 7.508957 2.706884 2.674962 4.266053 3.727184 1.796608 0.000000 4.917080 2.204505 3.192539 3.493205 4.028153 2.828858 1.105627 2.227082 4.730679 4.926079 5.676374 5.556126 6.811974 6.710232 7.274991 2.521973 4.045055 3.630381 4.885747 3.863574 2.648167 0.000000 4.206362 2.218804 3.249663 2.708597 3.418287 3.381167 1.104766 2.244252 4.064817 3.924263 4.322794 4.743677 5.371334 5.714727 5.994492 2.717494 4.256029 2.330453 4.446543 4.322181 3.749130 1.783305 0.000000 5.588496 3.217862 2.222519 3.289883 2.742689 3.381213 2.243823 1.103724 4.798837 2.742202 3.676548 2.856861 4.482477 3.835517 4.556361 4.225972 2.750007 3.243832 3.771373 4.312015 3.772128 2.997137 2.422942 0.000000 6.149951 3.219897 2.204331 3.982568 3.520166 2.872656 2.229769 1.105477 5.399268 4.088827 5.227617 4.115116 6.159168 5.243992 6.173695 4.103837 2.493721 4.281179 4.335764 3.900778 2.718380 2.376792 2.980412 1.780769 0.000000 2.137820 2.782925 3.643451 2.182567 2.864423 2.973905 4.270413 4.689926 1.112784 4.107140 4.473002 5.309814 5.840896 6.505408 6.737837 2.854207 4.335476 3.073660 2.490209 2.397536 3.922236 4.978625 4.685953 5.241038 5.537828 0.000000 2.136513 3.539036 4.148947 2.180188 2.787331 4.083811 4.693519 5.007596 1.112602 3.391998 3.212010 4.735851 4.457523 5.657860 5.551233 3.809290 4.868204 2.530233 2.568239 3.800432 5.157600 5.629309 4.749536 5.189898 6.034668 1.801678 0.000000 3.753307 4.175124 4.230776 2.694290 2.787099 4.904854 4.542905 4.545685 3.037756 2.183166 1.095787 3.431609 2.167173 3.911144 3.435844 4.796636 4.922260 2.186523 3.215726 5.109592 5.936874 5.631116 4.200984 4.176623 5.632561 3.969165 2.495922 0.000000 6.585371 4.768099 2.719369 4.252494 2.766627 4.242966 4.575730 3.198990 5.314273 2.180625 3.429536 1.095789 3.910811 2.169403 3.437643 5.860937 2.293801 4.549460 3.111164 4.640582 4.838136 5.407651 4.942440 2.801927 3.621469 5.507214 5.275827 4.345365 0.000000 0.989876 3.926997 5.537373 3.292763 4.591893 4.845382 5.213448 6.128391 2.031909 5.479261 5.263489 6.871292 6.495151 7.857510 7.703142 3.484438 6.431407 3.489689 4.541762 4.553388 5.680387 5.841671 5.193878 6.529422 7.067155 2.410948 2.407821 4.341140 7.324732 0.000000 6.160586 6.451329 6.029100 5.074686 4.748083 7.057547 6.455905 6.131342 5.499547 3.456543 2.175900 3.911327 1.096266 3.434413 2.179096 7.166233 6.465667 4.467181 5.137649 7.332189 8.030425 7.527278 5.962044 5.385331 7.096642 6.371741 4.803188 2.486465 5.007062 6.661892 0.000000 8.201871 6.852140 5.086797 6.050133 4.739165 6.617909 6.479823 5.212874 7.021450 3.457046 3.911724 2.175603 3.434101 1.096259 2.179407 7.920308 4.782575 5.990446 5.077130 7.017481 7.258986 7.362266 6.505613 4.405312 5.635732 7.431752 6.687068 5.007396 2.490936 8.901377 4.344568 0.000000 8.052879 7.529353 6.371291 6.377728 5.486776 7.746686 7.254666 6.409739 7.110491 3.958911 3.446146 3.445771 2.183001 2.183653 1.095802 8.459958 6.432419 5.976648 5.860384 8.104577 8.577963 8.259805 6.937100 5.491883 7.115875 7.788356 6.522859 4.340140 4.342682 8.654335 2.516131 2.516381 0.000000 0.9595018 0.4371354 0.3429945 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7564 LenP2D= 25692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.53D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.355039101527 -618.429963969343 -0.074924867817 -618.640749113538 -0.210785144195 -618.645834115645 -0.005085002107 -618.649428158519 -0.003594042875 -618.649653109088 -0.000224950568 -618.649675936756 -0.000022827669 -618.649680926638 -0.000004989882 -618.649397123252 0.000283803385 -618.649397512644 -0.000000389392 -618.649397441953 0.000000070690 -618.649397574667 -0.000000132713 -618.649397579245 -0.000000004578 -618.649397579483 -0.000000000239 -618.649397579486 -0.000000000003 -618.649397579482 0.000000000004 -618.649397579 16 6.159117136984e+02 -3.460455666198e+03 1.215213061826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18481091e-01 7.56576038e-02 -6.73235474e-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 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 -0.004913713 0.005726310 0.019994250 0.002162384 -0.001194893 0.001155540 -0.003055348 0.000673998 -0.003867040 -0.002183163 0.000239282 -0.004016379 -0.006089743 -0.005541748 -0.001978131 0.004245630 -0.000168250 0.004842154 -0.005817497 0.003275356 0.002058205 0.005959213 -0.002695375 -0.000925170 0.005971862 0.000802050 0.005082663 -0.005512645 -0.000451411 -0.003431793 -0.003741978 0.005628467 0.002019004 0.000371949 -0.003685028 -0.002484881 0.003618842 0.008667287 0.004910146 0.006515490 -0.007627835 -0.002768270 0.009367990 0.001302163 0.002875575 -0.003152197 0.003087785 0.001678097 0.001459098 -0.003220509 -0.003288064 -0.003803552 -0.000692200 -0.007448459 -0.003042299 -0.001431063 0.003083997 0.000528894 0.004908009 -0.006170361 -0.002210286 -0.005146446 0.002776833 -0.003295206 -0.002612565 0.000404231 0.000673416 0.003197745 0.002108998 0.002319399 -0.000336704 -0.000250505 -0.001045628 -0.003828634 -0.001094223 -0.000370472 -0.006615462 -0.006301613 0.004667144 -0.003732070 -0.005843574 -0.001471261 0.002278063 0.000388390 -0.001820259 -0.003817166 -0.002112949 -0.007402903 0.012034329 -0.004380938 0.001731791 0.004161594 0.002389156 0.003583554 -0.003778544 -0.001066523 0.005751495 0.000593464 0.001661634 0.019994250 0.004488442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.656017988730 -618.656040572289 -0.000022583559 -618.656040555263 0.000000017026 -618.656040693624 -0.000000138361 -618.656040701738 -0.000000008113 -618.656040703347 -0.000000001609 -618.656040703514 -0.000000000167 -618.656040703527 -0.000000000013 -618.656040704 8 6.153537402782e+02 -3.437641123168e+03 1.204098324997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.755738 -9.939927 -9.909514 -9.903682 -9.901399 -9.901348 -9.900148 -9.897780 -9.897517 -9.896525 -9.893492 -9.888286 -9.884161 -9.880838 -9.880343 -0.920486 -0.792152 -0.766854 -0.695927 -0.677708 -0.666695 -0.640310 -0.620292 -0.591312 -0.540837 -0.538054 -0.514390 -0.485886 -0.468991 -0.464924 -0.444990 -0.435563 -0.419696 -0.403533 -0.395028 -0.390407 -0.373502 -0.366199 -0.352951 -0.342543 -0.333325 -0.311891 -0.309292 -0.298115 -0.297045 -0.288313 -0.285193 -0.277797 -0.276162 -0.266776 -0.259006 -0.248603 -0.220591 -0.215970 -0.209360 -0.033256 -0.031415 0.038301 0.079580 0.088756 0.093429 0.099176 0.105885 0.113040 0.118927 0.127814 0.130125 0.133521 0.138998 0.139909 0.142696 0.150898 0.162831 0.168987 0.175490 0.180082 0.181265 0.196295 0.201341 0.208649 0.217562 0.219413 0.224430 0.240754 0.244877 0.255281 0.261560 0.267237 0.276484 0.283424 0.285570 0.292061 0.301624 0.313373 0.329625 0.332207 0.339581 0.348137 0.349640 0.363059 0.369643 0.373605 0.387765 0.397889 0.401637 0.404259 0.418956 0.420294 0.430658 0.437667 0.443457 0.450915 0.458256 0.462617 0.471983 0.474508 0.487022 0.491485 0.524434 0.527336 0.529704 0.536908 0.546464 0.564501 0.581016 0.592039 0.608152 0.639480 0.640392 0.653609 0.664902 0.677441 0.712924 0.726726 0.777676 0.785232 0.792362 0.849099 0.883374 0.908554 0.918416 0.931738 0.947813 0.957041 0.968380 0.983764 1.020266 1.024791 1.041841 1.056005 1.073735 1.081492 1.098970 1.132595 1.138618 1.155323 1.166016 1.186795 1.201852 1.227186 1.250759 1.255897 1.258462 1.314169 1.364670 1.381996 1.427795 1.478371 1.520241 1.587701 1.677616 22.344950 22.495689 22.562581 22.565198 22.568674 22.626832 22.644810 22.655393 22.677991 22.688276 22.693983 22.709008 22.743085 22.790040 41.491350 29.119085 15.959103 15.955054 15.957403 15.955717 15.955469 15.956223 15.954430 15.954532 15.958461 15.957102 15.958034 15.956780 15.958091 15.957920 2.545806 1.295769 1.459899 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13237 0.85948 0.94522 0.91812 1.20758 1.08246 1.14194 0.42586 0.29906 0.43906 1.17437 0.81405 0.72383 0.59933 0.89820 0.86022 0.84258 0.20596 0.03554 0.01291 1.17439 0.81408 0.72405 0.59150 0.85357 0.86376 0.87826 0.07528 0.08359 0.11319 1.17433 0.81403 0.72364 0.58151 0.86156 0.86381 0.89131 0.05327 0.00427 0.10119 1.17433 0.81397 0.71719 0.64750 0.85828 0.86337 0.89465 0.02231 0.09684 0.16164 1.17433 0.81413 0.72150 0.65346 0.86462 0.89463 0.88888 0.11573 0.24224 0.16738 1.17433 0.81420 0.72316 0.64000 0.87712 0.87902 0.88767 0.17674 0.16729 0.15357 1.17431 0.81422 0.72124 0.64054 0.90176 0.89963 0.84779 0.17325 0.18869 0.08948 1.17444 0.81410 0.74291 0.65653 0.85505 0.87022 0.84892 0.16906 0.15989 0.15153 1.17442 0.81386 0.75512 0.44164 0.90284 0.89092 0.77872 -0.10516 -0.17323 0.11442 1.17438 0.81401 0.75019 0.56182 0.92180 0.90036 0.79348 0.08301 0.18563 0.22580 1.17438 0.81402 0.74986 0.55694 0.91370 0.90755 0.79517 0.02624 0.21096 0.24956 1.17442 0.81410 0.75377 0.53289 0.91221 0.90468 0.78654 0.00284 0.13146 0.23464 1.17442 0.81411 0.75404 0.53064 0.92025 0.89997 0.78345 0.06849 0.09419 0.20465 1.17441 0.81416 0.75418 0.53613 0.93008 0.88590 0.78862 0.14055 0.01778 0.20563 0.51655 0.22131 0.52014 0.25143 0.51666 0.24416 0.51284 0.25814 0.51612 0.26923 0.51501 0.25558 0.51649 0.26009 0.51564 0.27127 0.51510 0.25455 0.51644 0.26856 0.51581 0.28727 0.51621 0.27993 0.51850 0.24215 0.51837 0.24716 0.49093 0.16716 0.51655 0.26063 0.51662 0.26042 0.51617 0.25686 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 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 -0.451138 -0.167000 -0.171673 -0.068923 -0.250074 -0.536903 -0.493104 -0.450911 -0.442647 0.406464 -0.410486 -0.398370 -0.247547 -0.244210 -0.247450 0.262144 0.228427 0.239177 0.229021 0.214646 0.229404 0.223429 0.213095 0.230353 0.215002 0.196926 0.203862 0.239348 0.234474 0.341912 0.222821 0.222958 0.226971 0.00000 -4.86267930e-02 1.57915339e-01 -6.67054403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1236 0.4014 -1.6955 1.7467 -87.6824 -81.7169 -92.2468 -1.9935 5.7594 -1.8901 -0.4671 5.4985 -5.0314 -1.9935 5.7594 -1.8901 43.6079 31.2985 -3.6885 -8.1401 5.3591 -5.0153 -1.6852 1.1724 -12.8440 22.5699 -2739.0896 -1061.5773 -420.0993 -48.0429 56.1776 -98.6653 -23.0100 -5.5640 -0.5648 -590.5177 -581.7622 -276.6317 -11.2885 35.9169 -1.5596 0 -618.6560407 9.704E-9 3.044E-5 -0.3472481,4.0879705,-3.7407225,-1.4821084,4.2819388,-1.4052386 C01 [X(C14H18O1)] -0.0486268 0.1579153 -0.6670544 @ -0.000040757 -0.000024803 0.000120525 -0.000001910 0.000017455 -0.000036905 0.000011431 0.000019530 -0.000008826 0.000095024 -0.000045706 -0.000089880 -0.000049757 0.000006234 0.000092135 -0.000063048 -0.000018926 0.000005055 -0.000046389 0.000019531 0.000042610 0.000037333 -0.000013245 -0.000011967 0.000093147 -0.000000424 -0.000082043 -0.000013454 0.000045242 -0.000001205 -0.000017332 -0.000021532 0.000004161 0.000009848 -0.000014309 0.000007750 0.000016551 -0.000027426 0.000002169 -0.000008490 -0.000033060 -0.000005315 0.000001689 0.000002946 0.000004137 -0.000007469 0.000010960 0.000015982 -0.000002097 0.000000316 0.000000642 -0.000003845 0.000040598 0.000011933 -0.000012264 -0.000017102 -0.000015229 0.000020906 0.000022837 -0.000006191 -0.000001040 0.000014308 0.000009186 -0.000004159 0.000009101 -0.000012394 -0.000000152 0.000017043 -0.000005301 -0.000005539 0.000006053 -0.000006465 -0.000026110 0.000000498 -0.000009212 -0.000000690 0.000010082 -0.000003881 0.000006685 -0.000003106 -0.000001567 0.000003237 -0.000001409 0.000008734 -0.000010241 -0.000015077 0.000001502 0.000016051 0.000039456 -0.000044023 0.000005885 -0.000006769 0.000002826 -0.000007103 -0.000020523 0.000003171 0.000004058 -0.000018773 0.000007883 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,9,10,2,3,4,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:33OCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s2;s3s7;s1s4;s5;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000279273 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,9,10,2,3,4,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:33OCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s2;s3s7;s1s4;s5;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4702.inp" -scrdir="/scratch/" chk=000279273-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 000279273 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 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 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 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 (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| 0.000293 0.000071 0.058865 0.017791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.304284e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.5330333401 186 432 186 55 55 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 33 33 33 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,9,10,2,3,4,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:33OCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s2;s3s7;s1s4;s5;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.039949 0.000000 4.734710 2.281902 0.000000 2.420333 1.561431 2.456196 0.000000 3.848855 2.464514 1.568898 1.581997 0.000000 4.112666 1.556384 1.555290 2.430069 2.404152 0.000000 4.251364 1.556297 2.455601 2.520609 3.025221 2.403561 0.000000 5.199700 2.452030 1.559901 2.954539 2.560554 2.416475 1.575234 0.000000 1.474577 2.585076 3.637062 1.531720 2.581928 3.251817 3.895445 4.423887 0.000000 4.757143 3.734597 2.640597 2.645758 1.529387 3.843052 3.859680 3.144620 3.587185 0.000000 4.622669 4.415443 3.905390 3.053131 2.573775 4.894441 4.574140 4.207562 3.692972 1.420336 0.000000 6.146912 4.742661 3.065057 3.924495 2.564747 4.538400 4.595155 3.447672 4.929923 1.421071 2.432036 0.000000 5.908234 5.765272 5.074177 4.452213 3.875829 6.212632 5.734103 5.228180 5.056322 2.469376 1.413382 2.815097 0.000000 7.166300 6.019092 4.457287 5.090174 3.869354 5.934624 5.749409 4.635573 6.021231 2.469526 2.815497 1.412528 2.438063 0.000000 7.072922 6.459486 5.305743 5.312056 4.391105 6.659726 6.249253 5.414431 6.081797 2.863109 2.451505 2.451181 1.413158 1.413857 0.000000 2.677794 1.101398 3.337864 2.231529 3.438688 2.280252 2.245494 3.451678 2.728780 4.712637 5.224394 5.803129 6.587511 7.055349 7.400897 0.000000 5.694222 3.332588 1.103038 3.454995 2.250926 2.262431 3.442642 2.247202 4.480886 3.023433 4.419251 2.989106 5.434670 4.348432 5.414440 4.342585 0.000000 2.567879 2.193596 3.160734 1.105797 2.234508 3.356172 2.616065 3.201920 2.141613 2.707986 2.693152 4.022358 3.982791 4.980156 4.972706 2.725064 4.176466 0.000000 3.990076 3.091962 2.163930 2.194649 1.114251 2.691008 3.962976 3.499581 2.542854 2.130837 3.058192 3.000134 4.298570 4.257416 4.791159 3.917295 2.490106 3.024954 0.000000 4.004478 2.246365 2.237247 2.728919 2.663749 1.105893 3.426746 3.433354 3.027115 4.172864 5.171265 4.920869 6.516385 6.318497 7.013183 2.702335 2.678453 3.803334 2.483208 0.000000 4.959961 2.232644 2.232496 3.439308 3.423186 1.104844 2.659359 2.685204 4.267380 4.772886 5.883593 5.293879 7.158672 6.680198 7.508957 2.706884 2.674962 4.266053 3.727184 1.796609 0.000000 4.917080 2.204505 3.192539 3.493206 4.028153 2.828858 1.105628 2.227082 4.730680 4.926079 5.676375 5.556126 6.811974 6.710231 7.274991 2.521974 4.045055 3.630382 4.885748 3.863574 2.648167 0.000000 4.206362 2.218804 3.249663 2.708597 3.418286 3.381166 1.104765 2.244252 4.064817 3.924263 4.322795 4.743677 5.371334 5.714727 5.994492 2.717493 4.256028 2.330453 4.446543 4.322181 3.749130 1.783305 0.000000 5.588496 3.217862 2.222520 3.289883 2.742689 3.381213 2.243823 1.103724 4.798837 2.742202 3.676549 2.856862 4.482477 3.835517 4.556361 4.225971 2.750006 3.243832 3.771373 4.312015 3.772127 2.997137 2.422942 0.000000 6.149951 3.219897 2.204331 3.982568 3.520166 2.872656 2.229769 1.105477 5.399269 4.088827 5.227618 4.115116 6.159168 5.243992 6.173695 4.103837 2.493721 4.281179 4.335764 3.900778 2.718379 2.376792 2.980412 1.780769 0.000000 2.137819 2.782925 3.643451 2.182568 2.864423 2.973906 4.270413 4.689927 1.112784 4.107141 4.473003 5.309815 5.840896 6.505409 6.737837 2.854208 4.335477 3.073661 2.490209 2.397536 3.922237 4.978626 4.685953 5.241039 5.537829 0.000000 2.136513 3.539036 4.148947 2.180189 2.787331 4.083811 4.693519 5.007596 1.112602 3.391999 3.212010 4.735852 4.457524 5.657859 5.551232 3.809291 4.868204 2.530233 2.568239 3.800433 5.157600 5.629310 4.749536 5.189899 6.034669 1.801678 0.000000 3.753307 4.175124 4.230777 2.694290 2.787099 4.904854 4.542904 4.545685 3.037756 2.183166 1.095787 3.431610 2.167173 3.911143 3.435843 4.796636 4.922260 2.186522 3.215727 5.109592 5.936874 5.631116 4.200984 4.176623 5.632561 3.969166 2.495922 0.000000 6.585371 4.768098 2.719369 4.252494 2.766628 4.242966 4.575729 3.198990 5.314273 2.180626 3.429536 1.095790 3.910811 2.169404 3.437643 5.860937 2.293800 4.549460 3.111164 4.640582 4.838135 5.407650 4.942439 2.801927 3.621469 5.507215 5.275828 4.345366 0.000000 0.989876 3.926997 5.537373 3.292763 4.591893 4.845381 5.213448 6.128391 2.031909 5.479262 5.263489 6.871292 6.495152 7.857510 7.703142 3.484438 6.431407 3.489689 4.541762 4.553388 5.680387 5.841671 5.193878 6.529422 7.067155 2.410948 2.407821 4.341140 7.324732 0.000000 6.160586 6.451329 6.029100 5.074686 4.748083 7.057547 6.455905 6.131342 5.499547 3.456543 2.175899 3.911327 1.096266 3.434413 2.179095 7.166233 6.465666 4.467180 5.137649 7.332189 8.030425 7.527278 5.962045 5.385331 7.096642 6.371742 4.803187 2.486465 5.007062 6.661893 0.000000 8.201871 6.852140 5.086797 6.050133 4.739165 6.617910 6.479823 5.212875 7.021451 3.457046 3.911723 2.175603 3.434101 1.096259 2.179408 7.920308 4.782575 5.990446 5.077130 7.017481 7.258986 7.362266 6.505613 4.405313 5.635733 7.431752 6.687069 5.007396 2.490936 8.901378 4.344567 0.000000 8.052878 7.529352 6.371291 6.377728 5.486776 7.746685 7.254665 6.409739 7.110491 3.958911 3.446145 3.445770 2.183001 2.183653 1.095802 8.459958 6.432418 5.976647 5.860384 8.104577 8.577962 8.259805 6.937100 5.491883 7.115875 7.788357 6.522858 4.340140 4.342682 8.654335 2.516130 2.516381 0.000000 C14H18O 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,9,10,2,3,4,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:33OCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s2;s3s7;s1s4;s5;s10;s10;s11;s12;s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9595018 0.4371354 0.3429945 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= 8001 NPrTT= 40272 LenC2= 7564 LenP2D= 25692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.53D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.376414149127 -618.445618108620 -0.069203959493 -618.647033488039 -0.201415379419 -618.651967241339 -0.004933753301 -618.655987056553 -0.004019815214 -618.656170750299 -0.000183693746 -618.656179398643 -0.000008648343 -618.656000548384 0.000178850258 -618.656000325722 0.000000222662 -618.656001002786 -0.000000677064 -618.656001202965 -0.000000200179 -618.656001208085 -0.000000005120 -618.656001208543 -0.000000000457 -618.656001208639 -0.000000000096 -618.656001208653 -0.000000000014 -618.656001209 15 6.153539078874e+02 -3.437641347582e+03 1.204098405145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511285. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 2.38D+02 7.10D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 4.30D+01 1.41D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 1.87D-01 4.65D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 3.49D-05 6.26D-04. 49 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 8.47D-09 8.11D-06. 3 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 3.82D-13 6.79D-08. 2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 3.77D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 450 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.980 -1.193 145.183 6.373 10.148 105.956 288.529 -8.062 261.613 15.735 37.844 187.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2123.200S 2018-03-22T23:18:52.000+01:00 -18.75574 -9.93992 -9.90951 -9.90367 -9.90140 -9.90135 -9.90015 -9.89778 -9.89752 -9.89652 -9.89349 -9.88828 -9.88416 -9.88084 -9.88034 -0.92048 -0.79215 -0.76685 -0.69593 -0.67771 -0.66669 -0.64031 -0.62029 -0.59131 -0.54084 -0.53805 -0.51439 -0.48589 -0.46899 -0.46492 -0.44499 -0.43556 -0.41970 -0.40353 -0.39503 -0.39041 -0.37350 -0.36620 -0.35295 -0.34255 -0.33333 -0.31189 -0.30929 -0.29811 -0.29705 -0.28831 -0.28519 -0.27780 -0.27616 -0.26678 -0.25901 -0.24860 -0.22059 -0.21597 -0.20936 -0.03325 -0.03141 0.03830 0.07958 0.08876 0.09343 0.09918 0.10589 0.11304 0.11893 0.12781 0.13013 0.13352 0.13900 0.13991 0.14270 0.15090 0.16283 0.16899 0.17549 0.18008 0.18126 0.19630 0.20134 0.20865 0.21756 0.21941 0.22443 0.24075 0.24488 0.25528 0.26156 0.26724 0.27648 0.28342 0.28557 0.29206 0.30162 0.31338 0.32963 0.33221 0.33959 0.34814 0.34964 0.36306 0.36964 0.37361 0.38777 0.39789 0.40163 0.40426 0.41896 0.42029 0.43066 0.43767 0.44346 0.45091 0.45826 0.46262 0.47199 0.47451 0.48702 0.49149 0.52443 0.52734 0.52971 0.53691 0.54647 0.56451 0.58102 0.59204 0.60816 0.63948 0.64039 0.65361 0.66490 0.67743 0.71292 0.72674 0.77769 0.78524 0.79237 0.84911 0.88338 0.90856 0.91842 0.93174 0.94782 0.95705 0.96838 0.98376 1.02027 1.02479 1.04184 1.05601 1.07373 1.08150 1.09896 1.13260 1.13862 1.15532 1.16602 1.18680 1.20185 1.22719 1.25076 1.25590 1.25846 1.31417 1.36467 1.38200 1.42780 1.47837 1.52024 1.58771 1.67762 22.34495 22.49569 22.56258 22.56520 22.56868 22.62683 22.64481 22.65540 22.67799 22.68828 22.69398 22.70901 22.74309 22.79004 41.49135 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 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 -0.451147 -0.166978 -0.171615 -0.068998 -0.249884 -0.537004 -0.493034 -0.451010 -0.442627 0.406563 -0.410478 -0.398492 -0.247536 -0.244217 -0.247450 0.262151 0.228422 0.239195 0.228971 0.214672 0.229414 0.223410 0.213075 0.230359 0.215016 0.196908 0.203856 0.239336 0.234468 0.341909 0.222819 0.222954 0.226972 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 O C C C C C C C C C C C C C C -0.109237 0.095172 0.056806 0.170197 -0.020913 -0.092918 -0.056549 -0.005634 -0.041863 0.406563 -0.171142 -0.164024 -0.024717 -0.021263 -0.020478 0.00000 -5.73601564e-02 1.52002025e-01 -6.67701933e-01 1.76979514e+02 -1.19260950e+00 1.45182751e+02 6.37261624e+00 1.01475095e+01 1.05956041e+02 -28.4696 -18.1609 -0.0006 -0.0002 0.0006 4.5951 33.0457 57.9395 73.4385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8051 56.8517 72.9377 119.3954 145.2488 185.3163 223.6188 255.0946 272.6806 300.2903 341.0385 390.2684 403.3781 449.6194 459.5277 502.1286 565.4240 616.3835 628.9846 703.7618 727.3371 735.5695 772.0853 803.7262 824.8931 834.8439 851.1148 865.7701 897.4169 917.1100 929.4059 938.2601 952.0571 965.3727 974.0728 975.5910 989.8824 991.8914 1002.4080 1025.6286 1031.5161 1041.5278 1066.0974 1080.0751 1088.8544 1114.3273 1134.6395 1147.3368 1170.5282 1177.5117 1191.2667 1193.7012 1202.0956 1217.3535 1231.6587 1239.7592 1257.4690 1263.1767 1275.3997 1287.5735 1292.5022 1310.7749 1317.0394 1326.7518 1349.2854 1374.3973 1401.5750 1432.8777 1466.6651 1469.4676 1474.5238 1484.9769 1487.7732 1586.9766 1613.0956 2915.0457 2924.0981 2968.9665 2994.2895 2998.3933 3009.4448 3019.9736 3049.8101 3053.3321 3064.8198 3075.7149 3078.9390 3118.2691 3124.3330 3138.2786 3145.2853 3161.4141 3567.9841 3.7653 3.9793 4.3583 3.3102 3.3421 2.9622 2.8493 1.9794 1.2241 5.0944 3.5866 2.6660 2.8194 2.9370 2.2897 2.9825 3.3223 6.3615 5.0275 1.9182 3.0545 2.0329 3.3680 1.5667 2.6797 2.3772 1.2551 2.3710 2.6205 1.5198 2.7886 2.2274 2.0797 1.6350 1.5512 3.5371 5.8497 1.3112 1.6342 2.2410 2.1298 1.6749 1.8289 1.6033 1.4749 1.1715 1.3372 1.5425 1.0909 1.4707 1.2151 1.1361 1.2683 1.9109 1.3179 1.4744 1.4156 1.3839 1.7200 1.3651 1.5303 1.4729 1.5074 1.4720 1.4304 6.4394 1.4488 2.2644 1.0800 1.0873 1.0876 2.2258 1.1051 5.9859 6.0664 1.0750 1.0608 1.1053 1.0598 1.0599 1.0629 1.0865 1.0978 1.0932 1.1051 1.1025 1.0921 1.0840 1.0871 1.0916 1.0960 1.1015 1.0665 0.0024 0.0076 0.0137 0.0278 0.0415 0.0599 0.0839 0.0759 0.0536 0.2707 0.2458 0.2392 0.2703 0.3498 0.2849 0.4431 0.6258 1.4240 1.1719 0.5597 0.9521 0.6480 1.1829 0.5963 1.0743 0.9762 0.5357 1.0471 1.2434 0.7532 1.4192 1.1553 1.1106 0.8977 0.8672 1.9835 3.3771 0.7601 0.9675 1.3889 1.3352 1.0705 1.2247 1.1020 1.0303 0.8571 1.0143 1.1964 0.8807 1.2014 1.0159 0.9538 1.0798 1.6684 1.1779 1.3352 1.3188 1.3010 1.6485 1.3334 1.5062 1.4910 1.5406 1.5266 1.5343 7.1667 1.6768 2.7391 1.3688 1.3833 1.3933 2.8918 1.4412 8.8821 9.3003 5.3822 5.3438 5.7403 5.5984 5.6145 5.6720 5.8381 6.0161 6.0049 6.1158 6.1452 6.0996 6.2103 6.2520 6.3342 6.3879 6.4861 7.9994 0.1101 0.0767 3.5965 0.9297 5.8142 7.1680 15.1048 12.1777 110.3960 4.3871 1.2037 0.4298 0.0203 4.0598 3.3611 14.4387 10.3864 0.2021 3.0026 40.2758 8.1829 38.1871 11.0227 3.3644 8.1691 3.3754 0.0152 9.4756 8.1597 2.4019 3.2350 2.6659 4.3033 5.1030 9.5897 52.6628 0.3873 0.1395 12.6239 13.2640 4.7653 7.5476 12.7258 2.6028 6.5056 3.1498 0.6564 5.4154 0.8381 8.5531 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