Gaussian 09 GINC-KIMIK2079 CBGUSER 000214733 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.62370639999983 0 1 AuxInfo=1/0/N:14,12,11,7,8,16,18,10,6,15,13,17,19,9,20,1,2,3,5,4/E:(17,18)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.2/rA:39ClFFNN2CCCC3CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s11;s5;s12;s13;s13;s15;s16;s1s17s18;s2s3s17;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6247.inp" -scrdir="/scratch/" chk=000214733.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214733 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 35 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 20 19 20 20 6 9 10 9 13 7 21 22 8 23 24 9 25 26 11 27 28 12 29 30 14 31 32 15 16 33 34 35 17 36 18 37 19 20 19 38 39 1.7233 1.3585 1.3595 1.4957 1.413 1.4833 1.3067 1.4173 1.5433 1.1164 1.1095 1.5379 1.1033 1.1042 1.5211 1.1059 1.1068 1.5368 1.1116 1.1193 1.5331 1.1089 1.1086 1.526 1.1076 1.1137 1.4123 1.4116 1.0963 1.0958 1.0965 1.3952 1.0895 1.393 1.0906 1.4024 1.51 1.3967 1.091 1.1166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 4 4 4 7 7 21 6 6 6 8 8 23 7 7 7 9 9 25 4 4 5 4 4 4 11 11 27 10 10 10 12 12 29 11 11 11 14 14 31 5 5 15 12 12 12 33 33 34 13 13 17 13 13 18 15 15 19 16 16 19 1 1 17 2 2 2 3 3 17 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 10 10 13 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 5 8 8 11 27 28 27 28 28 12 29 30 29 30 30 14 31 32 31 32 32 15 16 16 33 34 35 34 35 35 17 36 36 18 37 37 19 20 20 19 38 38 17 18 18 3 17 39 17 39 39 110.4021 118.4568 120.9122 123.7355 105.9988 111.5364 108.0516 111.648 111.8892 107.7024 106.2091 111.1406 110.9497 111.286 110.9226 106.4094 106.0331 111.8379 111.764 110.7706 110.4803 106.0357 121.155 109.2571 129.4217 115.002 107.6814 106.7683 111.0699 109.1229 106.8086 113.1773 109.7804 108.831 110.3686 109.631 104.6967 111.7629 109.9266 109.6345 109.7334 109.7191 105.8948 121.2815 118.1967 120.2391 111.7056 111.306 111.6273 107.4311 107.1858 107.3397 119.8267 119.2219 120.9423 119.8662 119.5301 120.6006 118.985 123.0726 117.9349 119.1935 120.5601 120.2465 118.8057 119.3056 121.8887 101.2921 112.7097 108.7479 109.9591 109.1555 114.1722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 6 6 10 10 6 6 6 9 9 9 13 13 9 9 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 25 25 26 26 4 4 4 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 5 5 16 16 5 5 15 15 13 13 36 36 13 13 37 37 15 15 20 20 15 15 15 19 19 19 16 16 38 38 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 9 9 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 7 21 22 7 21 22 5 8 5 8 11 27 28 11 27 28 4 8 15 16 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 4 5 4 5 4 5 12 29 30 12 29 30 12 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 17 36 17 36 18 37 18 37 19 20 19 20 19 38 19 38 1 18 1 18 2 3 39 2 3 39 1 17 1 17 14.2057 -107.5114 134.2958 159.7957 38.0787 -80.1142 169.3101 -14.9556 24.6966 -159.5691 -72.7103 51.6927 166.089 69.1667 -166.4304 -52.034 174.4373 -0.3473 68.6515 -117.4428 -7.7765 -128.9572 112.8547 113.869 -7.3117 -125.4998 -125.3318 113.4875 -4.7006 -0.6083 -121.4497 119.8372 120.479 -0.3625 -119.0755 -121.2569 117.9016 -0.8115 9.4359 -175.2907 130.965 -53.7616 -111.8395 63.4339 82.4355 -41.3668 -155.415 -40.1669 -163.9691 81.9827 -157.6558 78.542 -35.5062 -177.5257 60.3719 -55.6445 -54.0465 -176.1489 67.8346 60.7727 -61.3297 -177.3462 60.24 -179.6728 -59.7551 -177.5468 -57.4596 62.4581 -61.5925 58.4948 178.4125 174.0035 -4.9066 0.221 -178.6891 -174.2205 5.1404 -0.2489 179.112 0.0373 -178.9425 178.9284 -0.0515 0.0166 -179.9594 -179.3373 0.6867 179.7119 -0.2759 -1.2557 178.7565 -7.204 -119.4026 117.5283 173.806 61.6074 -61.4617 -179.7389 0.2489 0.2372 -179.775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11246 LenP2D= 35320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.16D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00194 0.00329 0.00350 0.00421 0.00454 0.00664 0.00841 0.01454 0.01513 0.01756 0.01978 0.02002 0.02061 0.02098 0.02120 0.02129 0.02158 0.02219 0.03004 0.03179 0.03459 0.03564 0.03833 0.04527 0.04823 0.04863 0.05003 0.05254 0.05411 0.05497 0.05577 0.05793 0.06024 0.06801 0.07109 0.07196 0.08100 0.08212 0.08322 0.08666 0.09523 0.09824 0.10425 0.10860 0.12165 0.12499 0.12892 0.15609 0.15959 0.15999 0.16000 0.16006 0.16022 0.16031 0.21543 0.21733 0.21923 0.22058 0.22859 0.23138 0.23472 0.23831 0.24011 0.24128 0.24786 0.25055 0.25205 0.25358 0.26100 0.27452 0.27919 0.28373 0.29201 0.29562 0.29902 0.30830 0.31524 0.31749 0.31935 0.32013 0.32227 0.32535 0.32612 0.32724 0.32796 0.32860 0.32898 0.32962 0.33183 0.33284 0.33410 0.33901 0.34087 0.34105 0.34162 0.34695 0.34746 0.35394 0.36679 0.40890 0.41765 0.42617 0.44344 0.44929 0.46041 0.46105 0.47075 0.49849 0.52947 0.66576 RFO step: Lambda=-9.44597588D-08. 1 2 0.00100877 0.00000045 0.00000111 0.00000106 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 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 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 3.46417 2.72292 2.74083 2.79586 2.61490 2.78194 2.49196 2.65267 2.93347 2.09679 2.08935 2.93272 2.08278 2.08663 2.90456 2.09086 2.08310 2.92567 2.09258 2.09055 2.91951 2.09123 2.09716 2.91821 2.09781 2.09469 2.69201 2.70007 2.09020 2.08897 2.09070 2.67403 2.06742 2.65762 2.06754 2.66883 2.83662 2.66268 2.06671 2.08139 1.97640 2.16486 2.14192 2.16807 1.80005 1.94104 1.92640 1.94874 1.96699 1.88107 1.81005 1.95916 1.91700 1.96926 1.91901 1.88859 1.80570 1.93378 1.98740 1.91856 1.94651 1.87209 2.11131 1.88255 2.28804 1.99573 1.88085 1.86837 1.92311 1.89703 1.89595 2.00066 1.89222 1.87725 1.92188 1.90594 1.86033 1.96198 1.91064 1.91152 1.91219 1.90461 1.86011 2.17163 2.05532 2.05347 1.93523 1.94658 1.93759 1.88215 1.87782 1.88176 2.12275 2.10070 2.05894 2.11757 2.06314 2.10247 2.07325 2.08366 2.12620 2.08494 2.10414 2.09410 2.10827 2.06099 2.11391 1.82818 1.93046 1.88379 1.92936 1.86846 2.01332 0.29629 -1.79468 2.40157 -2.84368 1.34852 -0.73841 -3.07344 0.01931 0.06656 -3.12388 -1.73046 0.41399 2.45057 1.41290 -2.72584 -0.68925 -3.07227 0.13103 0.73342 -2.49014 -0.47777 -2.60871 1.57256 1.60791 -0.52304 -2.62495 -2.55509 1.59715 -0.50476 0.49064 -1.56463 2.60652 2.61485 0.55957 -1.55246 -1.55829 2.66962 0.55759 -0.32702 2.75899 1.73885 -1.45832 -2.47025 0.61576 1.11198 -1.04288 -3.04821 -1.00939 3.11894 1.11361 -3.08507 1.04326 -0.96207 3.07778 0.94846 -1.08509 -1.06651 3.08735 1.05380 0.97053 -1.15880 3.09084 1.03109 3.12892 -1.05532 -3.12365 -1.02582 1.07313 -1.09316 1.00467 3.10362 3.09000 -0.00757 0.03029 -3.06728 -3.09762 0.04244 -0.03234 3.10771 -0.00905 3.11958 3.08953 -0.06503 0.01315 -3.13174 -3.12686 0.01142 3.13537 -0.01140 0.00707 -3.13970 0.67775 -1.33902 2.82161 -2.47721 1.78920 -0.33335 -3.13726 0.00938 0.00762 -3.12893 -0.00002 -0.00008 0.00000 -0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00005 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00007 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 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-0.00019 -0.00018 -0.00016 0.00005 -0.00002 -0.00022 -0.00029 -0.00003 -0.00006 0.00021 0.00018 0.00006 0.00012 0.00012 0.00018 -0.00003 -0.00005 -0.00001 -0.00003 0.00007 0.00012 0.00001 0.00006 -0.00147 -0.00170 -0.00162 -0.00141 -0.00163 -0.00156 -0.00009 -0.00014 -0.00006 -0.00012 -0.00011 -0.00020 -0.00007 -0.00004 0.00003 -0.00007 0.00005 -0.00004 -0.00004 -0.00005 0.00004 0.00003 -0.00001 0.00000 -0.00003 0.00007 -0.00006 -0.00006 0.00005 -0.00005 0.00008 0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00007 0.00018 0.00005 0.00003 0.00004 0.00007 0.00007 -0.00014 -0.00013 -0.00014 0.00009 0.00005 0.00018 -0.00013 -0.00004 -0.00002 0.00004 -0.00014 -0.00005 0.00003 0.00013 -0.00010 -0.00017 0.00005 -0.00022 0.00016 0.00025 0.00011 -0.00009 -0.00002 -0.00003 0.00009 -0.00021 0.00004 0.00000 0.00011 0.00013 0.00013 0.00000 -0.00010 -0.00004 -0.00013 -0.00007 -0.00004 -0.00003 0.00000 0.00008 0.00006 -0.00015 0.00018 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00007 0.00008 -0.00006 0.00017 -0.00011 0.00007 0.00003 -0.00009 0.00010 -0.00002 -0.00008 -0.00003 0.00013 -0.00010 0.00016 0.00007 -0.00005 -0.00002 -0.00004 -0.00010 0.00025 0.00008 0.00004 0.00079 0.00062 0.00058 -0.00007 0.00004 -0.00061 -0.00050 -0.00028 -0.00018 -0.00011 0.00032 0.00041 0.00048 0.00027 0.00013 -0.00075 -0.00027 -0.00043 -0.00038 -0.00047 -0.00032 -0.00026 -0.00036 -0.00033 -0.00028 -0.00038 0.00047 0.00086 0.00063 0.00048 0.00087 0.00064 0.00063 0.00103 0.00079 -0.00030 -0.00017 -0.00066 -0.00053 -0.00039 -0.00026 0.00074 0.00068 0.00077 0.00061 0.00056 0.00065 0.00045 0.00040 0.00048 -0.00048 -0.00040 -0.00044 -0.00030 -0.00022 -0.00026 -0.00053 -0.00045 -0.00050 -0.00036 -0.00032 -0.00031 -0.00046 -0.00042 -0.00040 -0.00034 -0.00030 -0.00028 0.00026 0.00017 -0.00022 -0.00032 -0.00019 -0.00021 0.00024 0.00022 0.00004 0.00005 0.00013 0.00014 -0.00008 -0.00005 -0.00006 -0.00003 0.00002 0.00013 0.00002 0.00012 -0.00104 -0.00126 -0.00113 -0.00103 -0.00126 -0.00112 -0.00001 -0.00011 -0.00004 -0.00014 3.46406 2.72272 2.74076 2.79582 2.61493 2.78186 2.49201 2.65263 2.93343 2.09674 2.08939 2.93275 2.08277 2.08663 2.90454 2.09093 2.08303 2.92561 2.09263 2.09050 2.91959 2.09127 2.09717 2.91820 2.09780 2.09467 2.69206 2.70008 2.09020 2.08896 2.09071 2.67399 2.06740 2.65757 2.06754 2.66876 2.83681 2.66273 2.06674 2.08143 1.97647 2.16493 2.14178 2.16794 1.79990 1.94114 1.92645 1.94891 1.96686 1.88103 1.81003 1.95919 1.91686 1.96921 1.91904 1.88872 1.80561 1.93361 1.98745 1.91834 1.94667 1.87233 2.11142 1.88246 2.28802 1.99570 1.88093 1.86816 1.92316 1.89703 1.89606 2.00079 1.89235 1.87725 1.92178 1.90590 1.86021 1.96191 1.91060 1.91149 1.91218 1.90469 1.86017 2.17149 2.05549 2.05347 1.93524 1.94662 1.93756 1.88215 1.87778 1.88176 2.12273 2.10063 2.05902 2.11752 2.06330 2.10237 2.07332 2.08369 2.12611 2.08504 2.10412 2.09402 2.10823 2.06113 2.11382 1.82834 1.93053 1.88375 1.92935 1.86842 2.01322 0.29655 -1.79460 2.40161 -2.84289 1.34915 -0.73783 -3.07351 0.01934 0.06596 -3.12437 -1.73073 0.41381 2.45046 1.41321 -2.72543 -0.68878 -3.07200 0.13117 0.73267 -2.49041 -0.47819 -2.60909 1.57210 1.60759 -0.52330 -2.62531 -2.55543 1.59686 -0.50514 0.49111 -1.56377 2.60715 2.61532 0.56044 -1.55182 -1.55766 2.67064 0.55838 -0.32732 2.75882 1.73820 -1.45885 -2.47064 0.61549 1.11271 -1.04219 -3.04744 -1.00878 3.11950 1.11426 -3.08462 1.04366 -0.96158 3.07731 0.94806 -1.08553 -1.06680 3.08713 1.05354 0.97000 -1.15926 3.09034 1.03072 3.12860 -1.05563 -3.12411 -1.02623 1.07273 -1.09350 1.00438 3.10334 3.09025 -0.00740 0.03006 -3.06759 -3.09781 0.04223 -0.03210 3.10793 -0.00901 3.11963 3.08966 -0.06489 0.01307 -3.13180 -3.12692 0.01139 3.13540 -0.01127 0.00709 -3.13958 0.67671 -1.34029 2.82049 -2.47825 1.78794 -0.33447 -3.13727 0.00927 0.00759 -3.12906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.005463 0.001009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.463050e-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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 20 19 20 20 6 9 10 9 13 7 21 22 8 23 24 9 25 26 11 27 28 12 29 30 14 31 32 15 16 33 34 35 17 36 18 37 19 20 19 38 39 1.8332 1.4409 1.4504 1.4795 1.3837 1.4721 1.3187 1.4037 1.5523 1.1096 1.1056 1.5519 1.1022 1.1042 1.537 1.1064 1.1023 1.5482 1.1073 1.1063 1.5449 1.1066 1.1098 1.5443 1.1101 1.1085 1.4245 1.4288 1.1061 1.1054 1.1064 1.415 1.094 1.4063 1.0941 1.4123 1.5011 1.409 1.0937 1.1014 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 9 4 4 4 7 7 21 6 6 6 8 8 23 7 7 7 9 9 25 4 4 5 4 4 4 11 11 27 10 10 10 12 12 29 11 11 11 14 14 31 5 5 15 12 12 12 33 33 34 13 13 17 13 13 18 15 15 19 16 16 19 1 1 17 2 2 2 3 3 17 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 10 10 13 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 5 8 8 11 27 28 27 28 28 12 29 30 29 30 30 14 31 32 31 32 32 15 16 16 33 34 35 34 35 35 17 36 36 18 37 37 19 20 20 19 38 38 17 18 18 3 17 39 17 39 39 113.2394 124.0376 122.723 124.2211 103.1351 111.2135 110.3748 111.6544 112.7003 107.7772 103.7083 112.2513 109.8361 112.8302 109.9509 108.2081 103.4592 110.7975 113.8695 109.9255 111.5268 107.2627 120.969 107.8622 131.0948 114.3471 107.7646 107.0497 110.1863 108.6917 108.6302 114.6292 108.4163 107.5587 110.1159 109.2022 106.5892 112.4129 109.4714 109.522 109.5602 109.1264 106.5764 124.4253 117.7609 117.6551 110.8806 111.5308 111.0155 107.839 107.591 107.8169 121.6244 120.3611 117.9683 121.3281 118.2091 120.4628 118.7883 119.385 121.8224 119.4582 120.5585 119.9831 120.7948 118.0863 121.1183 104.7468 110.6073 107.9335 110.5444 107.0546 115.3549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 10 10 10 6 6 10 10 6 6 6 9 9 9 13 13 9 9 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 25 25 26 26 4 4 4 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 5 5 16 16 5 5 15 15 13 13 36 36 13 13 37 37 15 15 20 20 15 15 15 19 19 19 16 16 38 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 9 9 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 7 21 22 7 21 22 5 8 5 8 11 27 28 11 27 28 4 8 15 16 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 4 5 4 5 4 5 12 29 30 12 29 30 12 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 17 36 17 36 18 37 18 37 19 20 19 20 19 38 19 38 1 18 1 18 2 3 39 2 3 39 1 17 1 16.9764 -102.8278 137.5998 -162.9311 77.2647 -42.3077 -176.0951 1.1061 3.8138 -178.985 -99.1479 23.7197 140.4076 80.9532 -156.1792 -39.4914 -176.028 7.5076 42.0218 -142.6744 -27.374 -149.4681 90.1013 92.1262 -29.9679 -150.3985 -146.3961 91.5098 -28.9209 28.1116 -89.647 149.3425 149.8197 32.0611 -88.9493 -89.2837 152.9578 31.9473 -18.7367 158.0786 99.6289 -83.5558 -141.535 35.2803 63.7115 -59.7526 -174.6493 -57.834 178.7019 63.8051 -176.7615 59.7744 -55.1223 176.3441 54.3426 -62.1711 -61.1064 176.8921 60.3784 55.6071 -66.3944 177.092 59.0769 179.2739 -60.4654 -178.972 -58.775 61.4857 -62.6335 57.5636 177.8243 177.0437 -0.4337 1.7353 -175.7421 -177.4803 2.4314 -1.853 178.0587 -0.5187 178.7387 177.0169 -3.7257 0.7537 -179.4358 -179.156 0.6545 179.6437 -0.6531 0.4053 -179.8915 38.8321 -76.7205 161.6665 -141.9339 102.5135 -19.0995 -179.7516 0.5374 0.4368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.62370639999983 AuxInfo=1/0/N:14,12,11,7,8,16,18,10,6,15,13,17,19,9,20,1,2,3,5,4/E:(17,18)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.2/rA:39ClFFNN2CCCC3CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s11;s5;s12;s13;s13;s15;s16;s1s17s18;s2s3s17;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297975 0.000000 2.885848 2.101676 0.000000 8.160296 6.739389 7.707570 0.000000 5.913266 5.116333 5.860771 2.369473 0.000000 9.071192 7.196988 8.224518 1.495733 3.620907 0.000000 8.375134 6.438459 7.270938 2.427253 3.725850 1.543328 0.000000 6.851961 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0.21676 1.17427 0.81391 0.75345 0.36199 0.92671 0.87296 0.83642 -0.19959 -0.11590 0.12840 1.17435 0.81406 0.75381 0.49277 0.93189 0.89765 0.80180 0.03643 0.06890 0.21087 1.17430 0.81388 0.74163 0.68664 0.79099 0.94653 0.87786 -0.04023 0.14960 0.22944 1.17456 0.81389 0.78850 0.49221 0.76455 0.87091 0.82545 0.09016 0.09987 0.10247 0.51571 0.27791 0.51549 0.25367 0.51487 0.25136 0.51531 0.24405 0.51091 0.23481 0.50849 0.23190 0.51250 0.28974 0.50505 0.25147 0.51103 0.26226 0.51237 0.28398 0.51481 0.28218 0.51836 0.29787 0.51420 0.27075 0.51512 0.26566 0.51400 0.27141 0.51374 0.20857 0.51408 0.22566 0.51369 0.23060 0.51045 0.28920 -5.2580 1.0714 0.6145 5.4012 -126.9302 -123.7341 -122.3365 2.8784 -9.7500 4.1861 -2.5966 0.5995 1.9971 2.8784 -9.7500 4.1861 -156.5305 0.1009 41.1237 -5.0058 4.1968 -15.5505 -32.3839 4.4718 -4.2067 5.2583 -8790.9069 -1555.7966 -1151.7411 -59.1323 257.4017 -9.1488 1.8215 342.2749 13.0453 -1661.9762 -1625.6917 -424.1114 49.4386 48.6493 -4.1639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.62370639999983 AuxInfo=1/0/N:14,12,11,7,8,16,18,10,6,15,13,17,19,9,20,1,2,3,5,4/E:(17,18)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.2/rA:39ClFFNN2CCCC3CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s11;s5;s12;s13;s13;s15;s16;s1s17s18;s2s3s17;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.410134 0.000000 3.897297 2.289931 0.000000 8.302054 6.592116 6.965684 0.000000 6.075170 5.143252 5.503526 2.351935 0.000000 9.253705 7.175493 7.372134 1.479504 3.632566 0.000000 8.562651 6.593550 6.368907 2.375391 3.700537 1.552328 0.000000 7.067356 5.151362 4.993882 2.362611 2.601140 2.441312 1.551927 0.000000 6.960971 5.424936 5.661158 1.383743 1.318689 2.391498 2.425145 1.537028 0.000000 8.907398 7.457029 8.063495 1.472137 2.861227 2.606601 3.788819 3.784837 2.506853 0.000000 9.126810 7.297774 8.329329 2.538373 3.441461 3.560550 4.798249 4.586766 3.316466 1.548198 0.000000 10.106697 7.648946 8.807033 3.152275 4.538974 3.598962 4.951752 4.984361 4.077781 2.603334 1.544938 0.000000 4.674969 4.223694 4.434922 3.668249 1.403731 4.794609 4.514332 3.122123 2.406544 4.257259 4.680050 5.728357 0.000000 10.651035 7.997165 9.477066 4.590095 5.578570 5.085075 6.357983 6.231638 5.322743 3.968780 2.567263 1.544251 6.601646 0.000000 4.137356 2.837638 3.147886 4.389024 2.502154 5.266390 4.765033 3.219702 3.061468 5.199799 5.430300 6.204393 1.424550 6.944640 0.000000 4.106026 5.015120 5.020201 4.727875 2.424953 5.937741 5.663583 4.367623 3.589027 5.067526 5.542528 6.781891 1.428817 7.605301 2.441380 0.000000 2.829471 2.419085 2.425882 5.789658 3.786982 6.641839 6.010562 4.465313 4.443948 6.563861 6.749848 7.543192 2.479034 8.171377 1.415034 2.830601 0.000000 2.788903 4.801458 4.611879 6.042829 3.726325 7.180034 6.740823 5.349114 4.815506 6.449677 6.832853 8.020095 2.471615 8.736524 2.822164 1.406350 2.456982 0.000000 1.833158 3.658674 3.402852 6.476371 4.243370 7.470167 6.877163 5.376843 5.147052 7.080978 7.346144 8.344002 2.842244 8.980921 2.433445 2.431509 1.412284 1.409032 0.000000 3.156528 1.440909 1.450385 6.759115 5.019956 7.414901 6.668227 5.163902 5.449098 7.652985 7.726213 8.299269 3.841351 8.815494 2.517938 4.331508 1.501076 3.841281 2.546256 0.000000 9.734452 7.179737 7.610546 2.146648 4.233405 1.109572 2.216312 2.979741 3.026690 3.052679 3.555853 3.129382 5.352159 4.500793 5.632699 6.603885 7.007798 7.806064 7.969156 7.626493 0.000000 10.110920 8.253807 8.362715 2.133165 4.369582 1.105635 2.226395 3.373822 3.232241 2.814261 3.942839 3.981859 5.602875 5.509638 6.222579 6.611521 7.590008 7.904638 8.320423 8.432833 1.789607 0.000000 9.119368 6.781643 6.502867 3.311422 4.646422 2.218157 1.102159 2.224986 3.369664 4.700850 5.556071 5.446181 5.341910 6.773105 5.353854 6.555143 6.522357 7.537572 7.511809 6.961538 2.437546 2.806833 0.000000 8.748622 7.278907 6.781281 2.877890 4.044091 2.189120 1.104195 2.190241 2.915612 4.152639 5.394942 5.719834 4.816695 7.191253 5.233403 5.765671 6.400687 6.836434 7.100587 7.159529 3.076375 2.409246 1.787330 0.000000 7.022343 4.437835 4.529817 2.956968 3.093687 2.945063 2.202737 1.106436 2.178484 4.318108 4.791069 4.957691 3.414805 6.028729 3.084708 4.784215 4.273825 5.624980 5.404523 4.698858 3.092068 3.998630 2.439106 3.073948 0.000000 6.422746 5.017314 4.407882 3.240175 2.874344 3.391658 2.237881 1.102328 2.195674 4.585531 5.476218 6.018193 2.979766 7.245644 3.001883 4.034736 4.028677 4.843989 4.828439 4.744393 4.034289 4.188311 2.809653 2.440759 1.778538 0.000000 9.932927 8.475968 8.997802 2.094793 3.870371 2.684691 4.041282 4.423006 3.355122 1.107347 2.192332 2.850381 5.272962 4.263845 6.224778 6.033721 7.597591 7.431522 8.105624 8.673754 3.118225 2.452218 4.884271 4.272384 5.018470 5.236322 0.000000 8.413778 7.527033 8.031840 2.084714 2.558110 3.392479 4.305164 4.090296 2.654817 1.106273 2.172219 3.534710 3.876632 4.735728 5.040246 4.407356 6.312723 5.807203 6.616953 7.549010 4.020841 3.555436 5.325530 4.480353 4.749840 4.678013 1.797984 0.000000 8.202639 6.376532 7.545651 2.784981 2.916558 3.979428 4.956624 4.394662 3.086182 2.168888 1.106633 2.188025 3.955641 2.829500 4.611376 4.829128 5.862927 6.029145 6.462166 6.822673 3.987891 4.581819 5.717125 5.615577 4.472722 5.200015 3.092345 2.483107 0.000000 9.684567 8.148408 9.232715 3.455977 4.162296 4.492732 5.778108 5.597430 4.238182 2.159901 1.109768 2.178588 5.358908 2.773052 6.232082 6.010950 7.487849 7.295735 7.940420 8.539151 4.537589 4.695380 6.576726 6.272706 5.864667 6.428717 2.521822 2.440519 1.776933 0.000000 11.013152 8.623077 9.643745 3.454024 5.219868 3.607201 5.102671 5.447634 4.620627 2.813057 2.182330 1.110113 6.506165 2.182876 7.067229 7.526524 8.442394 8.824658 9.220078 9.229021 3.132620 3.689148 5.554778 5.767626 5.538086 6.494692 2.608570 3.805448 3.101098 2.552183 0.000000 9.744507 6.972016 8.068637 2.863737 4.330053 3.048946 4.246227 4.277030 3.656060 2.873286 2.181755 1.108462 5.436303 2.176032 5.710921 6.643547 7.055913 7.826918 7.996069 7.678861 2.374859 3.647839 4.600064 5.142753 4.097724 5.351844 3.226518 3.873883 2.523778 3.094653 1.778527 0.000000 9.919677 7.206830 8.849728 4.787375 5.329118 5.441198 6.539274 6.154496 5.243484 4.295549 2.824766 2.196753 6.166680 1.106085 6.379878 7.157251 7.507562 8.176504 8.325478 8.083451 4.896416 6.035050 6.963970 7.421584 5.837740 7.104470 4.829864 4.933350 2.636819 3.113159 3.108169 2.543122 0.000000 11.441455 8.467682 9.978946 5.257911 6.438949 5.486024 6.743490 6.748654 6.033899 4.798127 3.532823 2.204471 7.445586 1.105435 7.660981 8.533810 8.881525 9.642561 9.791032 9.394081 4.719199 5.884314 6.997261 7.632749 6.441632 7.804648 4.969662 5.668523 3.838060 3.798592 2.535006 2.519833 1.787329 0.000000 11.186417 8.825787 10.319175 5.173288 6.090798 5.779125 7.133239 7.029564 5.969710 4.268019 2.837859 2.198663 7.144946 1.106351 7.633414 8.002658 8.839300 9.155345 9.525013 9.582306 5.308420 6.065630 7.633951 7.876658 6.934497 8.013137 4.450242 4.895440 3.208943 2.588632 2.545160 3.103921 1.785245 1.787293 0.000000 4.985789 2.509604 3.128025 4.140376 2.779353 4.814935 4.316708 2.808432 2.920862 5.089822 5.211422 5.727786 2.191284 6.441074 1.094030 3.442234 2.156682 3.914913 3.414266 2.687469 5.002159 5.856146 4.745578 4.974186 2.332647 2.835723 6.080084 5.166178 4.434249 6.129226 6.598635 5.085301 5.883646 7.038659 7.244914 0.000000 4.964842 6.069900 6.082804 4.714171 2.615055 6.001937 5.895651 4.795492 3.801292 4.806486 5.391876 6.769319 2.171738 7.640182 3.427960 1.094097 3.924530 2.176011 3.428112 5.425363 6.755424 6.521763 6.883390 5.877428 5.376398 4.538624 5.683973 3.963127 4.811117 5.700254 7.418421 6.783710 7.295926 8.627759 7.909313 4.343362 0.000000 2.897183 5.753050 5.470223 6.896292 4.600543 8.071879 7.656101 6.326376 5.734269 7.183514 7.595528 8.869504 3.463207 9.567192 3.915783 2.176663 3.444035 1.093657 2.172940 4.717601 8.753057 8.722799 8.490632 7.656374 6.673434 5.779514 8.123872 6.427261 6.820150 7.946525 9.646591 8.757477 9.015735 10.515747 9.901667 5.008300 2.517091 0.000000 2.678343 2.065600 2.062471 7.788453 5.932066 8.496330 7.757956 6.248476 6.472161 8.612498 8.629177 9.240353 4.672753 9.666304 3.457448 4.915856 2.209604 4.146427 2.749131 1.101425 8.709962 9.507863 8.054838 8.218807 5.799903 5.789165 9.655008 8.445280 7.676225 9.384066 10.201941 8.661020 8.870764 10.257333 10.395056 3.739098 5.993644 4.841783 0.000000 0.4800347 0.1309587 0.1281535 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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11235 LenP2D= 35208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.68D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1350.65645694376 -1350.71551396813 -0.059057024373 -1350.90654806746 -0.191034099331 -1349.77724138932 1.129306678140 -1350.86790646599 -1.090665076672 -1351.01326022194 -0.145353755942 -1351.01685661549 -0.003596393558 -1351.01723702629 -0.000380410800 -1351.01736453447 -0.000127508179 -1351.01737086473 -0.000006330263 -1351.01748243200 -0.000111567264 -1351.01748516238 -0.000002730377 -1351.01748397729 0.000001185088 -1351.01748537424 -0.000001396956 -1351.01748542456 -0.000000050311 -1351.01748542606 -0.000000001503 -1351.01748542618 -0.000000000125 -1351.01748542620 -0.000000000018 -1351.01748543 18 1.346223086004e+03 -6.522931760800e+03 2.152165739494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06867355e+00 4.21535347e-01 2.41765978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050296698 -0.000197444 -0.010062558 -0.049668183 -0.042163635 0.013397979 0.053207894 0.018906069 0.039246408 0.006288428 -0.022828558 0.010680733 0.003466795 0.001846785 -0.003364825 -0.009490741 0.007150550 -0.003318506 -0.001704141 0.002312003 0.010321116 0.009755044 -0.000468268 0.003430124 -0.012346777 0.008941368 -0.005398964 0.009349792 0.019420092 -0.011295667 0.002396246 -0.001438201 -0.001615938 -0.001892375 -0.001301705 0.004295351 -0.020800436 -0.000095403 0.000388724 -0.003611216 -0.004347543 0.001516046 -0.004312889 -0.001869457 0.001603568 -0.003603974 0.004000000 -0.001822475 0.002701252 -0.004985792 -0.002235681 0.003408210 0.006185410 -0.001875839 -0.025538373 0.003158289 0.001525685 -0.003782120 0.011883596 -0.043346736 0.006320453 0.008885461 0.001482637 -0.000535558 -0.002904152 0.001075712 -0.000714140 -0.000148874 -0.000736690 -0.000186628 -0.000301712 -0.000938500 -0.000406996 0.001392502 -0.001926805 0.000213358 -0.000765940 -0.002163923 0.001934899 -0.002180914 0.000204179 -0.002450965 -0.003016553 0.007791202 -0.000145611 0.001910749 0.000945743 -0.002155121 0.000613112 -0.000081744 -0.000386344 0.001209437 -0.000622058 -0.003183875 -0.005315141 -0.007074281 0.005842234 -0.002156999 0.001855502 -0.004940313 -0.003271646 0.003229456 -0.000909629 -0.000300459 -0.006531413 -0.000053580 -0.003791555 0.000556094 -0.002142243 0.000897040 -0.000776104 0.001898692 0.001082504 -0.000590960 -0.002117769 0.004054983 0.002233407 0.053207894 0.012255383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1351.05270779890 -1351.05274930168 -0.000041502774 -1351.05295258138 -0.000203279701 -1351.05295348406 -0.000000902686 -1351.05295413857 -0.000000654507 -1351.05295542542 -0.000001286853 -1351.05295572395 -0.000000298527 -1351.05295573013 -0.000000006182 -1351.05295573051 -0.000000000379 -1351.05295573062 -0.000000000105 -1351.05295573062 -0.000000000005 -1351.05295573 11 1.345363474295e+03 -6.478551539144e+03 2.130511237097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -100.707593 -24.268145 -24.261943 -14.034877 -13.981049 -10.056222 -9.981944 -9.969565 -9.949566 -9.948742 -9.936027 -9.934853 -9.921473 -9.919655 -9.919205 -9.915939 -9.913021 -9.897350 -9.895012 -9.885093 -9.186567 -7.012229 -6.998578 -6.998392 -1.114463 -1.063618 -0.904693 -0.837397 -0.810306 -0.757296 -0.745638 -0.715206 -0.709233 -0.682468 -0.655324 -0.646721 -0.625606 -0.586511 -0.567300 -0.562465 -0.541651 -0.530365 -0.506283 -0.474507 -0.471524 -0.461178 -0.458914 -0.442885 -0.434145 -0.424287 -0.416879 -0.410127 -0.398449 -0.393342 -0.388988 -0.378579 -0.372635 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0.639321 0.645021 0.667075 0.680826 0.693669 0.706495 0.734929 0.758422 0.765435 0.784914 0.804711 0.813040 0.836378 0.847375 0.865742 0.878241 0.898464 0.908604 0.918857 0.930066 0.936607 0.942495 0.949307 0.968851 0.975098 0.992822 1.008234 1.014419 1.021299 1.024264 1.051398 1.066040 1.083903 1.089903 1.091702 1.102339 1.122626 1.133541 1.137256 1.141270 1.155730 1.165831 1.177656 1.187169 1.209083 1.226352 1.244316 1.269362 1.304621 1.335715 1.387368 1.424628 1.457673 1.515614 1.570865 1.739113 2.035459 5.878487 5.909846 5.920956 8.832798 22.267752 22.439918 22.478025 22.491042 22.533691 22.538718 22.579483 22.586070 22.603691 22.644769 22.650001 22.664012 22.669072 22.691045 22.781200 31.521013 31.603693 52.900833 53.012191 217.737263 137.016880 37.168283 37.168514 22.045699 22.045119 15.961704 15.957457 15.955655 15.958545 15.956341 15.953143 15.958496 15.954699 15.957620 15.956169 15.953346 15.954504 15.959045 15.957719 15.957667 21.398198 20.479379 20.497375 20.497586 3.463019 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135.438061 561.955808 1.345363474295D+03 PT6391.200S 2017-11-25T00:23:37.000+01:00 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 Cl F F N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.011642 -0.173156 -0.160800 -0.143005 -0.099131 -0.370057 -0.464935 -0.514285 0.107408 -0.403557 -0.355426 -0.339232 0.357522 -0.700785 -0.555481 -0.395134 0.447376 -0.182529 -0.370648 -0.022573 0.206388 0.230836 0.233764 0.240642 0.254287 0.259613 0.197764 0.243479 0.226718 0.203644 0.203010 0.183774 0.215051 0.219219 0.214589 0.277694 0.260254 0.255705 0.200356 0.00000 -10.05622 -9.98194 -9.96956 -9.94957 -9.94874 -9.93603 -9.93485 -9.92147 -9.91965 -9.91921 -9.91594 -9.91302 -9.89735 -9.89501 -9.88509 -9.18657 -7.01223 -6.99858 -6.99839 -1.11446 -1.06362 -0.90469 -0.83740 -0.81031 -0.75730 -0.74564 -0.71521 -0.70923 -0.68247 -0.65532 -0.64672 -0.62561 -0.58651 -0.56730 -0.56246 -0.54165 -0.53037 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V -100.70759 -24.26815 -24.26194 -14.03488 -13.98105 -10.05622 -9.98194 -9.96956 -9.94957 -9.94874 -9.93603 -9.93485 -9.92147 -9.91965 -9.91921 -9.91594 -9.91302 -9.89735 -9.89501 -9.88509 -9.18657 -7.01223 -6.99858 -6.99839 -1.11446 -1.06362 -0.90469 -0.83740 -0.81031 -0.75730 -0.74564 -0.71521 -0.70923 -0.68247 -0.65532 -0.64672 -0.62561 -0.58651 -0.56730 -0.56246 -0.54165 -0.53037 -0.50628 -0.47451 -0.47152 -0.46118 -0.45891 -0.44288 -0.43414 -0.42429 -0.41688 -0.41013 -0.39845 -0.39334 -0.38899 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97469 1.01013 1.08691 0.93253 1.78262 1.80265 1.80223 0.22895 0.22754 0.22757 0.66610 0.91945 0.91424 0.59112 0.96851 0.95885 1.13101 0.86133 1.02463 0.92503 1.32137 1.19270 1.39516 0.45633 0.39503 0.50197 1.13103 0.86132 1.02608 0.92392 1.40550 1.37769 1.12079 0.49862 0.49886 0.35654 1.15918 0.83106 0.81917 0.70957 0.95696 1.17443 0.94833 0.06976 0.42035 0.07028 1.15949 0.83058 0.85607 0.74384 0.96368 0.97002 1.06379 -0.01753 0.32591 0.19923 1.17434 0.81423 0.73404 0.62522 0.91116 0.95223 0.76347 0.12028 0.21630 0.04770 1.17428 0.81423 0.72311 0.64234 0.83065 0.92613 0.90605 0.05355 0.22541 0.17206 1.17424 0.81420 0.72422 0.64563 0.91533 0.92718 0.84105 0.16275 0.21214 0.08147 1.17447 0.81421 0.77429 0.31938 0.84616 0.76831 0.91105 -0.06256 0.18401 0.11786 1.17432 0.81422 0.73356 0.64236 0.89386 0.91614 0.82468 0.15190 0.13703 0.10574 1.17431 0.81422 0.72667 0.61196 0.91684 0.85625 0.88280 0.17133 0.05934 0.13487 1.17431 0.81431 0.72551 0.60071 0.89775 0.86718 0.88601 0.15638 0.06109 0.15313 1.17440 0.81407 0.76581 0.36382 0.84836 0.86733 0.85985 -0.04516 0.02838 0.04152 1.17426 0.81436 0.72446 0.69017 0.91701 0.88085 0.90257 0.22446 0.15798 0.20157 1.17433 0.81395 0.74964 0.55718 0.90122 0.87364 0.85068 0.06679 0.20158 0.23568 1.17440 0.81403 0.75486 0.55960 0.91153 0.85522 0.84067 0.07455 0.22092 0.18646 1.17429 0.81397 0.75309 0.37748 0.91243 0.85875 0.85686 -0.20720 -0.02729 -0.05182 1.17438 0.81409 0.75430 0.50767 0.91651 0.85058 0.85229 0.01565 0.12661 0.18023 1.17445 0.81388 0.73671 0.75750 0.74097 0.90651 0.89192 -0.02106 0.19763 0.17499 1.17474 0.81380 0.78444 0.59270 0.92034 0.75344 0.71955 0.14936 0.08088 0.09376 0.51503 0.26302 0.51547 0.25703 0.51334 0.25408 0.51399 0.24952 0.51015 0.25483 0.50984 0.22142 0.51450 0.29026 0.50902 0.24855 0.51109 0.25472 0.51196 0.29711 0.51404 0.30056 0.51552 0.28434 0.51026 0.27399 0.51109 0.27356 0.51054 0.28075 0.51269 0.22741 0.51247 0.22915 0.51162 0.23252 0.51153 0.26865 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 Cl F F N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.061961 -0.204560 -0.200334 -0.159096 -0.095086 -0.358965 -0.467803 -0.498215 0.152809 -0.393801 -0.348595 -0.336384 0.281630 -0.687707 -0.424686 -0.392247 0.539438 -0.192305 -0.373498 -0.083000 0.221952 0.227498 0.232582 0.236490 0.235021 0.268737 0.195235 0.242426 0.234193 0.190932 0.185403 0.200137 0.215753 0.215348 0.208703 0.259894 0.258378 0.255865 0.219817 0.00000 -2.23370034e+00 7.95579563e-01 3.65886451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6775 2.0222 0.9300 6.0982 -122.7720 -126.4253 -122.4654 -0.4299 -9.8276 1.6211 1.1156 -2.5378 1.4222 -0.4299 -9.8276 1.6211 -123.8357 11.4860 33.8344 -18.9327 3.7449 1.3033 -40.7435 17.3609 1.5345 -2.1438 -8412.8415 -1378.3862 -1587.4225 -181.5389 292.0380 -19.5597 -23.6968 274.9704 -33.8574 -1607.1868 -1707.2351 -465.9982 11.3452 63.0715 14.9499 0 -1351.0529557 5.147E-9 2.489E-5 0.8294194,-1.8867777,1.0573583,-0.3196118,-7.3065475,1.2052371 C01 [X(C15H19Cl1F2N2)] -2.2337003 0.7955796 0.3658865 @ -0.000015529 -0.000006839 0.000010212 0.000050517 0.000060418 -0.000018921 0.000014185 0.000012245 -0.000006942 0.000003090 -0.000018660 0.000044517 0.000054356 0.000001474 -0.000006719 0.000001009 -0.000051049 -0.000024212 -0.000002084 0.000021119 0.000003935 0.000072468 0.000028515 -0.000000066 -0.000028622 -0.000004083 -0.000006157 0.000009485 0.000019065 -0.000011694 0.000014481 0.000051305 0.000022860 -0.000015417 -0.000032921 0.000024242 -0.000052092 -0.000002046 -0.000039377 -0.000002608 0.000001688 0.000006680 0.000012128 -0.000024264 0.000025257 0.000016990 0.000011542 0.000000330 -0.000031173 0.000071370 -0.000050465 -0.000065374 0.000003545 0.000015435 0.000050401 -0.000024833 0.000010587 -0.000044647 -0.000105521 0.000040973 -0.000006229 0.000020845 -0.000001758 -0.000005559 0.000009640 0.000016590 0.000005564 -0.000009735 -0.000005885 -0.000008221 -0.000001296 -0.000014413 -0.000024890 -0.000029971 -0.000012649 -0.000019395 0.000000979 0.000002012 -0.000018510 0.000003590 0.000007804 0.000005434 -0.000014453 0.000025750 0.000002340 -0.000014246 -0.000007780 0.000004835 -0.000003864 -0.000006464 0.000002049 0.000002005 -0.000005623 0.000000636 0.000000160 -0.000010658 -0.000000982 0.000002167 -0.000005282 0.000002263 0.000000203 -0.000004129 -0.000001847 0.000004474 -0.000001923 -0.000007309 0.000009355 0.000004048 0.000015058 0.000006370 -0.000006452 0.000007418 0.000006652 -0.000005115 0.000005778 -0.000004947 -0.000008547 281.62370639999983 AuxInfo=1/0/N:14,12,11,7,8,16,18,10,6,15,13,17,19,9,20,1,2,3,5,4/E:(17,18)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.2/rA:39ClFFNN2CCCC3CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s11;s5;s12;s13;s13;s15;s16;s1s17s18;s2s3s17;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000214733 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H19ClF2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.62370639999983 0 1 AuxInfo=1/0/N:14,12,11,7,8,16,18,10,6,15,13,17,19,9,20,1,2,3,5,4/E:(17,18)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.2/rA:39ClFFNN2CCCC3CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s11;s5;s12;s13;s13;s15;s16;s1s17s18;s2s3s17;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7115.inp" -scrdir="/scratch/" chk=000214733-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214733 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 35 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000055 0.101966 0.027092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.051395e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1651.6238128937 246 568 246 79 79 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 39 39 39 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 0 281.62370639999983 AuxInfo=1/0/N:14,12,11,7,8,16,18,10,6,15,13,17,19,9,20,1,2,3,5,4/E:(17,18)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.2/rA:39ClFFNN2CCCC3CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s11;s5;s12;s13;s13;s15;s16;s1s17s18;s2s3s17;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.410134 0.000000 3.897297 2.289931 0.000000 8.302054 6.592116 6.965685 0.000000 6.075170 5.143252 5.503526 2.351936 0.000000 9.253706 7.175492 7.372135 1.479504 3.632566 0.000000 8.562652 6.593550 6.368907 2.375392 3.700538 1.552328 0.000000 7.067356 5.151361 4.993883 2.362611 2.601140 2.441312 1.551927 0.000000 6.960972 5.424936 5.661158 1.383744 1.318689 2.391498 2.425146 1.537027 0.000000 8.907399 7.457029 8.063495 1.472136 2.861227 2.606600 3.788819 3.784836 2.506853 0.000000 9.126810 7.297773 8.329329 2.538372 3.441460 3.560550 4.798250 4.586766 3.316466 1.548199 0.000000 10.106697 7.648945 8.807033 3.152275 4.538974 3.598962 4.951753 4.984360 4.077781 2.603335 1.544939 0.000000 4.674969 4.223693 4.434922 3.668250 1.403731 4.794609 4.514333 3.122123 2.406545 4.257260 4.680050 5.728357 0.000000 10.651035 7.997164 9.477066 4.590095 5.578570 5.085075 6.357983 6.231638 5.322744 3.968781 2.567263 1.544251 6.601647 0.000000 4.137356 2.837637 3.147887 4.389025 2.502154 5.266391 4.765034 3.219703 3.061469 5.199799 5.430300 6.204393 1.424549 6.944641 0.000000 4.106027 5.015119 5.020201 4.727876 2.424953 5.937741 5.663584 4.367623 3.589027 5.067527 5.542528 6.781891 1.428817 7.605301 2.441380 0.000000 2.829471 2.419085 2.425883 5.789659 3.786982 6.641839 6.010562 4.465313 4.443948 6.563861 6.749848 7.543191 2.479034 8.171377 1.415033 2.830601 0.000000 2.788903 4.801458 4.611879 6.042829 3.726326 7.180035 6.740824 5.349114 4.815507 6.449678 6.832853 8.020095 2.471615 8.736524 2.822163 1.406350 2.456982 0.000000 1.833158 3.658674 3.402853 6.476371 4.243370 7.470168 6.877164 5.376843 5.147052 7.080978 7.346144 8.344002 2.842244 8.980921 2.433445 2.431509 1.412284 1.409032 0.000000 3.156529 1.440909 1.450386 6.759115 5.019956 7.414902 6.668228 5.163903 5.449098 7.652985 7.726213 8.299268 3.841351 8.815494 2.517938 4.331508 1.501077 3.841281 2.546257 0.000000 9.734452 7.179736 7.610546 2.146648 4.233405 1.109571 2.216312 2.979741 3.026690 3.052679 3.555853 3.129382 5.352159 4.500793 5.632699 6.603885 7.007798 7.806064 7.969157 7.626493 0.000000 10.110921 8.253807 8.362715 2.133166 4.369583 1.105636 2.226395 3.373822 3.232241 2.814261 3.942840 3.981860 5.602875 5.509638 6.222580 6.611522 7.590009 7.904639 8.320424 8.432833 1.789607 0.000000 9.119368 6.781642 6.502867 3.311423 4.646422 2.218157 1.102159 2.224985 3.369664 4.700850 5.556071 5.446181 5.341910 6.773105 5.353854 6.555143 6.522356 7.537572 7.511809 6.961537 2.437546 2.806833 0.000000 8.748622 7.278906 6.781281 2.877890 4.044091 2.189120 1.104194 2.190240 2.915611 4.152639 5.394942 5.719834 4.816694 7.191253 5.233403 5.765671 6.400686 6.836433 7.100587 7.159528 3.076375 2.409247 1.787330 0.000000 7.022344 4.437835 4.529818 2.956968 3.093687 2.945063 2.202737 1.106436 2.178483 4.318107 4.791069 4.957690 3.414804 6.028729 3.084708 4.784215 4.273825 5.624980 5.404523 4.698858 3.092067 3.998630 2.439105 3.073948 0.000000 6.422747 5.017314 4.407882 3.240176 2.874343 3.391659 2.237882 1.102328 2.195674 4.585531 5.476218 6.018193 2.979766 7.245644 3.001883 4.034735 4.028677 4.843988 4.828439 4.744393 4.034289 4.188312 2.809653 2.440759 1.778539 0.000000 9.932928 8.475967 8.997802 2.094792 3.870371 2.684690 4.041282 4.423005 3.355122 1.107346 2.192332 2.850382 5.272962 4.263846 6.224778 6.033721 7.597590 7.431522 8.105624 8.673754 3.118225 2.452217 4.884271 4.272384 5.018469 5.236322 0.000000 8.413778 7.527032 8.031840 2.084714 2.558110 3.392479 4.305164 4.090295 2.654817 1.106273 2.172219 3.534710 3.876632 4.735729 5.040246 4.407356 6.312723 5.807203 6.616953 7.549010 4.020841 3.555436 5.325530 4.480353 4.749839 4.678013 1.797984 0.000000 8.202640 6.376531 7.545652 2.784981 2.916559 3.979428 4.956625 4.394662 3.086184 2.168889 1.106633 2.188025 3.955642 2.829500 4.611377 4.829128 5.862927 6.029145 6.462166 6.822673 3.987892 4.581820 5.717125 5.615578 4.472721 5.200016 3.092346 2.483107 0.000000 9.684568 8.148407 9.232715 3.455977 4.162296 4.492732 5.778109 5.597430 4.238183 2.159901 1.109768 2.178588 5.358908 2.773052 6.232082 6.010951 7.487849 7.295735 7.940421 8.539151 4.537589 4.695380 6.576726 6.272707 5.864667 6.428717 2.521823 2.440520 1.776933 0.000000 11.013153 8.623077 9.643746 3.454024 5.219869 3.607200 5.102671 5.447634 4.620628 2.813057 2.182331 1.110115 6.506165 2.182877 7.067229 7.526524 8.442394 8.824659 9.220079 9.229021 3.132620 3.689147 5.554777 5.767626 5.538085 6.494692 2.608570 3.805448 3.101099 2.552183 0.000000 9.744508 6.972016 8.068638 2.863738 4.330053 3.048946 4.246228 4.277030 3.656061 2.873286 2.181755 1.108461 5.436303 2.176032 5.710921 6.643547 7.055914 7.826919 7.996070 7.678861 2.374860 3.647840 4.600065 5.142754 4.097724 5.351845 3.226519 3.873883 2.523778 3.094653 1.778527 0.000000 9.919678 7.206830 8.849728 4.787375 5.329118 5.441198 6.539274 6.154496 5.243485 4.295549 2.824765 2.196752 6.166680 1.106084 6.379878 7.157251 7.507563 8.176504 8.325478 8.083451 4.896417 6.035050 6.963970 7.421584 5.837739 7.104470 4.829864 4.933350 2.636819 3.113158 3.108170 2.543121 0.000000 11.441456 8.467682 9.978947 5.257911 6.438949 5.486023 6.743490 6.748653 6.033899 4.798127 3.532823 2.204470 7.445586 1.105435 7.660982 8.533810 8.881525 9.642562 9.791033 9.394081 4.719199 5.884314 6.997261 7.632748 6.441631 7.804648 4.969662 5.668523 3.838059 3.798591 2.535006 2.519832 1.787329 0.000000 11.186417 8.825786 10.319175 5.173288 6.090798 5.779124 7.133240 7.029563 5.969710 4.268019 2.837859 2.198663 7.144946 1.106351 7.633415 8.002658 8.839300 9.155346 9.525014 9.582307 5.308420 6.065630 7.633951 7.876657 6.934496 8.013137 4.450242 4.895440 3.208943 2.588632 2.545160 3.103921 1.785245 1.787293 0.000000 4.985790 2.509604 3.128025 4.140376 2.779353 4.814935 4.316708 2.808433 2.920863 5.089822 5.211422 5.727786 2.191284 6.441075 1.094030 3.442234 2.156682 3.914913 3.414267 2.687469 5.002159 5.856147 4.745577 4.974185 2.332647 2.835722 6.080084 5.166178 4.434249 6.129226 6.598635 5.085301 5.883646 7.038659 7.244914 0.000000 4.964843 6.069900 6.082805 4.714171 2.615055 6.001937 5.895651 4.795492 3.801293 4.806486 5.391875 6.769319 2.171738 7.640182 3.427960 1.094097 3.924530 2.176012 3.428113 5.425364 6.755424 6.521764 6.883390 5.877427 5.376398 4.538624 5.683973 3.963127 4.811117 5.700254 7.418421 6.783710 7.295926 8.627759 7.909313 4.343362 0.000000 2.897184 5.753050 5.470223 6.896292 4.600542 8.071879 7.656101 6.326375 5.734268 7.183514 7.595527 8.869504 3.463206 9.567192 3.915782 2.176662 3.444034 1.093656 2.172939 4.717601 8.753056 8.722799 8.490631 7.656374 6.673434 5.779514 8.123872 6.427260 6.820149 7.946524 9.646591 8.757477 9.015734 10.515747 9.901666 5.008300 2.517090 0.000000 2.678343 2.065600 2.062471 7.788453 5.932065 8.496330 7.757956 6.248476 6.472161 8.612498 8.629176 9.240353 4.672752 9.666303 3.457447 4.915856 2.209604 4.146427 2.749131 1.101424 8.709962 9.507863 8.054837 8.218806 5.799903 5.789164 9.655008 8.445279 7.676224 9.384066 10.201941 8.661020 8.870764 10.257333 10.395056 3.739098 5.993644 4.841782 0.000000 C15H19ClF2N2 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 0 281.62370639999983 AuxInfo=1/0/N:14,12,11,7,8,16,18,10,6,15,13,17,19,9,20,1,2,3,5,4/E:(17,18)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.2/rA:39ClFFNN2CCCC3CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s5s8;s4;s10;s11;s5;s12;s13;s13;s15;s16;s1s17s18;s2s3s17;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4800347 0.1309587 0.1281535 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= 13203 NPrTT= 66179 LenC2= 11235 LenP2D= 35208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.68D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1350.70293641818 -1350.74369571137 -0.040759293193 -1350.95051762513 -0.206821913758 -1349.75726096285 1.193256662279 -1350.89234849862 -1.135087535766 -1351.04699184136 -0.154643342746 -1351.05212253383 -0.005130692463 -1351.05258962878 -0.000467094953 -1351.05272035908 -0.000130730295 -1351.05272706141 -0.000006702336 -1351.05287855530 -0.000151493884 -1351.05288152972 -0.000002974423 -1351.05288076652 0.000000763204 -1351.05288169703 -0.000000930518 -1351.05288173077 -0.000000033737 -1351.05288173195 -0.000000001176 -1351.05288173210 -0.000000000149 -1351.05288173216 -0.000000000064 -1351.05288173 18 1.345363701237e+03 -6.478551801384e+03 2.130511405522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 6.15D+02 1.78D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.16D+02 1.86D+00. 117 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 5.78D-01 1.10D-01. 117 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 6.34D-04 2.27D-03. 72 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 8.53D-08 2.63D-05. 8 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 6.58D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.15D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 551 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.282 -21.890 162.209 5.275 16.338 145.256 501.390 -48.923 284.392 18.860 58.409 249.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4470.400S 2017-11-25T00:42:31.000+01:00 -100.70760 -24.26815 -24.26194 -14.03486 -13.98104 -10.05622 -9.98193 -9.96956 -9.94956 -9.94873 -9.93602 -9.93485 -9.92147 -9.91965 -9.91921 -9.91593 -9.91302 -9.89735 -9.89502 -9.88509 -9.18657 -7.01223 -6.99858 -6.99839 -1.11446 -1.06362 -0.90469 -0.83739 -0.81030 -0.75730 -0.74563 -0.71520 -0.70923 -0.68246 -0.65532 -0.64672 -0.62560 -0.58651 -0.56730 -0.56246 -0.54165 -0.53037 -0.50628 -0.47450 -0.47152 -0.46118 -0.45891 -0.44288 -0.43414 -0.42428 -0.41688 -0.41013 -0.39845 -0.39334 -0.38899 -0.37858 -0.37263 -0.36467 -0.35637 -0.34937 -0.34519 -0.34203 -0.33558 -0.33183 -0.32824 -0.32239 -0.32012 -0.31733 -0.30633 -0.30379 -0.29802 -0.28821 -0.28635 -0.27462 -0.27052 -0.24318 -0.23903 -0.20359 -0.17743 -0.06472 -0.05251 -0.02132 -0.00631 0.04708 0.05446 0.06291 0.06773 0.07832 0.08372 0.09458 0.09791 0.10935 0.11264 0.12088 0.12385 0.12688 0.13302 0.13830 0.14073 0.14200 0.15154 0.15434 0.15719 0.16701 0.17463 0.17786 0.18775 0.18876 0.19281 0.20039 0.20871 0.21101 0.21480 0.21683 0.22137 0.23782 0.23962 0.24327 0.25182 0.26063 0.26453 0.27381 0.27873 0.28842 0.29380 0.29825 0.30051 0.30684 0.31203 0.31694 0.32881 0.33102 0.33973 0.34610 0.35206 0.35676 0.36419 0.36617 0.36784 0.37417 0.38554 0.38934 0.39337 0.40094 0.40128 0.40636 0.40897 0.42422 0.42952 0.44020 0.45771 0.46546 0.47143 0.47653 0.48220 0.49766 0.51260 0.53210 0.54176 0.54819 0.56530 0.57355 0.60643 0.61242 0.62365 0.63934 0.64503 0.66707 0.68082 0.69367 0.70651 0.73495 0.75844 0.76546 0.78493 0.80472 0.81305 0.83639 0.84738 0.86575 0.87824 0.89848 0.90860 0.91886 0.93007 0.93661 0.94249 0.94931 0.96886 0.97511 0.99282 1.00825 1.01441 1.02130 1.02427 1.05140 1.06605 1.08390 1.08992 1.09171 1.10235 1.12265 1.13355 1.13726 1.14127 1.15574 1.16585 1.17766 1.18717 1.20908 1.22635 1.24432 1.26937 1.30461 1.33573 1.38738 1.42463 1.45768 1.51562 1.57086 1.73911 2.03545 5.87849 5.90983 5.92097 8.83279 22.26776 22.43992 22.47802 22.49104 22.53370 22.53872 22.57948 22.58607 22.60369 22.64477 22.65000 22.66401 22.66907 22.69105 22.78120 31.52103 31.60371 52.90083 53.01219 217.73726 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 Cl F F N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.061985 -0.204564 -0.200344 -0.158966 -0.095211 -0.358994 -0.467818 -0.498244 0.152911 -0.393734 -0.348819 -0.336262 0.281853 -0.687668 -0.424822 -0.392255 0.539399 -0.192250 -0.373466 -0.082988 0.221923 0.227495 0.232586 0.236472 0.235031 0.268736 0.195228 0.242385 0.234242 0.190973 0.185378 0.200105 0.215743 0.215339 0.208685 0.259875 0.258372 0.255855 0.219803 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl F F N N C C C C C C C C C C C C C C C -0.061985 -0.204564 -0.200344 -0.158966 -0.095211 0.090424 0.001240 0.005523 0.152911 0.043879 0.076395 0.049222 0.281853 -0.047900 -0.164947 -0.133884 0.539399 0.063605 -0.373466 0.136815 0.00000 -2.26231109e+00 1.70326969e-01 -7.80852819e-01 2.96281548e+02 -2.18898308e+01 1.62209394e+02 5.27453617e+00 1.63384142e+01 1.45256140e+02 -7.2467 -6.0095 -1.8141 -0.0019 -0.0007 0.0008 13.0612 17.8858 24.8657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0174 17.8691 24.8372 46.5531 58.7310 70.6409 76.5405 106.6924 119.9793 128.7814 151.6641 166.0779 177.2222 195.7446 219.5414 229.5154 259.5626 293.7430 307.1211 339.0271 361.6891 370.6655 420.7901 463.7638 467.2625 481.1554 510.2412 529.2576 593.5155 604.0155 623.3231 635.7569 672.0202 694.6165 712.2504 746.2194 784.7668 812.6128 826.7644 854.3795 869.1161 874.9358 885.5765 912.5693 921.9509 939.5064 956.5363 958.9739 974.8230 984.0459 1015.8719 1026.8121 1038.9173 1063.5511 1072.9387 1114.8353 1126.5318 1129.5552 1156.9630 1165.6685 1193.0325 1196.2969 1218.2509 1231.5094 1240.1952 1266.2373 1281.4887 1283.0201 1287.6444 1288.8581 1302.6090 1314.2046 1323.4975 1330.1944 1344.1625 1363.3790 1367.2073 1391.6630 1410.6996 1422.0657 1448.2542 1455.9944 1462.1937 1472.4395 1473.7437 1476.8078 1477.3791 1486.1512 1501.8759 1573.8686 1596.2905 1635.9173 2957.1553 2962.0075 2974.4255 2975.8544 2988.4911 3004.5739 3008.7497 3018.6001 3034.6100 3043.1635 3057.0886 3072.0073 3074.2636 3079.6218 3096.9008 3098.8740 3155.0146 3162.2553 3175.8000 5.3622 5.8367 6.8844 4.9636 5.0838 2.5534 2.0078 4.9258 3.2789 3.3036 5.3890 3.9963 3.4450 2.7806 6.4685 1.1734 2.5201 6.1675 3.7858 5.7946 7.1720 3.5249 5.7588 3.4153 4.5501 2.6875 7.5072 3.4680 2.7935 5.6050 4.9066 4.1147 5.6406 3.7240 3.0685 1.2080 3.9882 1.9556 1.4096 1.6983 1.6587 1.6689 1.5684 7.6268 1.7110 2.1031 2.1562 1.5923 5.1120 2.4189 2.4515 3.8035 2.6552 2.2204 1.7837 2.2070 1.5452 1.5662 1.3857 2.0068 1.6989 1.6858 1.2791 1.4047 1.7397 1.4752 1.3089 1.5276 1.3340 1.1342 1.4614 1.3114 1.8586 1.6010 1.4813 4.0785 1.4059 1.2123 4.0563 2.2091 1.2563 1.1693 1.0784 1.3531 1.0676 1.1161 1.4453 1.0746 1.2198 8.1253 6.4209 9.1628 1.0637 1.0612 1.0409 1.0581 1.0599 1.0653 1.0968 1.0724 1.0881 1.1010 1.1032 1.1006 1.0996 1.0975 1.1044 1.0894 1.0883 1.0909 1.0974 0.0005 0.0011 0.0025 0.0063 0.0103 0.0075 0.0069 0.0330 0.0278 0.0323 0.0730 0.0649 0.0637 0.0628 0.1837 0.0364 0.1000 0.3135 0.2104 0.3924 0.5528 0.2853 0.6008 0.4328 0.5853 0.3666 1.1515 0.5724 0.5798 1.2048 1.1232 0.9799 1.5009 1.0586 0.9172 0.3963 1.4471 0.7609 0.5677 0.7304 0.7382 0.7527 0.7247 3.7422 0.8569 1.0937 1.1624 0.8628 2.8622 1.3801 1.4906 2.3627 1.6885 1.4798 1.2098 1.6161 1.1554 1.1773 1.0928 1.6065 1.4247 1.4215 1.1185 1.2552 1.5765 1.3936 1.2664 1.4815 1.3032 1.1101 1.4610 1.3345 1.9181 1.6690 1.5769 4.4666 1.5484 1.3833 4.7561 2.6321 1.5525 1.4605 1.3584 1.7285 1.3661 1.4342 1.8587 1.3983 1.6211 11.8584 9.6399 14.4478 5.4807 5.4854 5.4257 5.5210 5.5771 5.6660 5.8497 5.7574 5.9039 6.0073 6.0748 6.1194 6.1231 6.1327 6.2409 6.1639 6.3825 6.4275 6.5208 0.7678 0.9117 0.9311 0.5498 1.9631 0.6156 0.4499 1.2724 0.6663 0.1863 2.5325 0.4161 0.1740 4.8036 1.6134 0.4325 0.7801 3.3853 3.4908 1.1945 5.4917 4.0681 4.8899 11.2212 22.2410 5.0254 4.5248 6.3668 12.7148 4.3229 19.7041 13.1273 14.6112 0.5731 10.6328 7.3599 13.5254 2.7420 31.9922 6.2420 46.7699 2.1192 10.9224 125.6269 12.3042 10.7183 19.8543 4.3759 81.8446 0.7316 14.2230 42.9983 12.6721 12.4861 0.7442 3.3627 8.1706 15.6876 2.2908 73.7622 23.1838 20.6110 2.0808 0.6045 48.9301 112.2078 44.0373 2.6766 80.7235 5.3653 19.6357 0.9469 51.7022 17.3361 19.8542 103.4739 6.3144 10.0656 29.1586 65.6359 22.5417 6.1331 2.3607 21.9635 1.9928 8.6447 15.2069 14.2259 14.3658 43.3384 84.2653 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