Gaussian 09 GINC-KIMIK2029 CBGUSER 000045378 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:17,13,14,21,22,20,18,19,15,16,12,8,9,10,11,5,6,7,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49ONCC3C3C3C3CC3C3C3CCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s1;s5;s6;s9s10;s2s8;s5;s6;s7;s7;s11;s15;s16;s18s19;s2;s2;s3;s8;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14316.inp" -scrdir="/scratch/" chk=000045378.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000045378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 3 8 12 21 22 4 7 23 5 6 9 13 10 14 15 16 12 24 25 11 26 11 27 17 28 29 30 31 32 33 34 35 18 36 19 37 38 39 40 20 41 20 42 43 44 45 46 47 48 49 1.4211 1.4216 1.4625 1.4624 1.4624 1.5164 1.5146 1.0947 1.3847 1.3848 1.3949 1.494 1.3949 1.4937 1.3835 1.3835 1.5203 1.0929 1.0945 1.3947 1.0875 1.395 1.0874 1.4914 1.0978 1.0985 1.0951 1.0962 1.0935 1.0982 1.0927 1.0903 1.3949 1.0848 1.3949 1.0857 1.0954 1.0945 1.0954 1.3947 1.0861 1.395 1.0861 1.086 1.0945 1.0962 1.0971 1.0957 1.0962 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 3 12 12 21 1 1 1 4 4 7 3 3 5 4 4 9 4 4 10 3 3 15 1 1 1 12 12 24 5 5 11 6 6 11 9 9 10 2 2 2 8 8 28 5 5 5 30 30 31 6 6 6 33 33 34 7 7 18 7 7 19 11 11 11 38 38 39 15 15 20 16 16 20 18 18 19 2 2 2 44 44 45 2 2 2 47 47 48 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 21 22 22 4 7 23 7 23 23 5 6 6 9 13 13 10 14 14 15 16 16 12 24 25 24 25 25 11 26 26 11 27 27 10 17 17 8 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 19 37 37 38 39 40 39 40 40 20 41 41 20 42 42 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.5268 110.4464 110.4632 110.4592 111.787 110.0905 105.9435 112.8976 112.0555 103.5545 119.259 119.2666 121.4743 119.2653 121.772 118.9627 119.2565 121.7485 118.9949 119.1718 119.1809 121.6473 108.74 107.0072 112.1703 111.3068 107.8597 109.7894 120.0022 120.2983 119.6994 119.9992 120.1621 119.8386 120.0024 119.9704 120.0273 110.6735 110.1594 111.7658 108.4389 109.6234 106.0266 110.9137 111.2421 111.4629 106.369 110.2431 106.3981 109.3505 111.6916 114.773 105.9329 104.0672 110.3751 119.1821 123.6132 117.1509 119.1703 122.1219 118.7033 111.1958 110.0644 111.1266 108.6675 106.9614 108.7232 119.9961 120.0319 119.9693 120.0001 120.0182 119.9813 120.0041 120.0047 119.991 111.9337 112.6104 110.3066 109.4674 104.6612 107.4709 110.6315 112.1989 110.5769 108.3701 106.5176 108.3423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 21 21 21 22 22 22 12 12 12 22 22 22 12 12 12 21 21 21 1 1 7 7 23 23 1 1 4 4 23 23 3 3 6 6 3 3 5 5 4 4 13 13 4 4 4 9 9 9 4 4 14 14 4 4 4 10 10 10 3 3 16 16 3 3 15 15 1 1 1 24 24 24 25 25 25 5 5 26 26 6 6 27 27 9 9 9 10 10 10 7 7 36 36 7 7 37 37 15 15 41 41 16 16 42 42 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 3 3 3 8 8 8 12 12 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 7 23 12 24 25 8 28 29 8 28 29 44 45 46 44 45 46 47 48 49 47 48 49 5 6 5 6 5 6 15 16 15 16 15 16 9 13 9 13 10 14 10 14 11 26 11 26 30 31 32 30 31 32 11 27 11 27 33 34 35 33 34 35 18 36 18 36 19 37 19 37 2 28 29 2 28 29 2 28 29 10 17 10 17 9 17 9 17 38 39 40 38 39 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 -53.6768 179.9984 68.6505 179.9985 -59.6688 60.7922 -58.2324 -178.1434 64.2588 179.2686 59.3575 -58.2403 73.4697 -50.3716 -170.43 -164.0289 72.1298 -47.9286 -176.6604 62.1849 -58.8958 60.8481 -60.3066 178.6126 114.683 -65.3508 -120.5392 59.427 -4.0755 175.8907 150.0266 -29.9969 24.3298 -155.6936 -97.0782 82.8983 179.9776 -0.0428 0.0121 179.9918 -179.9714 -0.0373 -0.006 179.9281 -0.0106 179.8543 -179.9908 -0.126 61.3963 179.5758 -61.8506 -118.6239 -0.4445 118.1291 -0.0017 179.9278 -179.9377 -0.0082 154.4376 -88.638 37.9636 -25.6281 91.2963 -142.1021 179.9905 2.7376 0.0146 -177.2384 -179.9859 -0.7622 -0.01 179.2137 179.2646 -59.7984 55.5324 61.6291 -177.4339 -62.1031 -58.8666 62.0704 177.4012 0.0031 179.9699 -179.8626 0.1043 0.0031 -179.9637 -179.9267 0.1066 150.5612 -88.9667 31.5302 -29.472 91.0001 -148.503 -0.0107 -179.4132 177.4184 -1.9842 0.0015 179.8014 -179.2489 0.551 0.0025 -179.8196 179.4055 -0.4167 0.0021 179.8243 -179.7979 0.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 15441 LenP2D= 48173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.89D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00282 0.00484 0.00680 0.00772 0.00847 0.00868 0.00896 0.00966 0.01302 0.01383 0.01587 0.01617 0.01651 0.01700 0.01988 0.02154 0.02156 0.02157 0.02157 0.02158 0.02163 0.02170 0.02194 0.02220 0.02233 0.02246 0.02295 0.02464 0.02828 0.04356 0.05592 0.05676 0.05733 0.05869 0.06547 0.06990 0.07064 0.07076 0.07160 0.07203 0.07282 0.07284 0.07314 0.07488 0.07531 0.09051 0.09330 0.11067 0.12828 0.13521 0.15212 0.15815 0.15969 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16012 0.16020 0.16042 0.16124 0.16371 0.17826 0.18113 0.19896 0.21780 0.21907 0.22001 0.22008 0.22993 0.23298 0.23487 0.23582 0.24009 0.24700 0.24987 0.25017 0.25225 0.27166 0.30169 0.30549 0.31413 0.32992 0.33159 0.33674 0.33792 0.33914 0.33954 0.34003 0.34098 0.34110 0.34138 0.34171 0.34171 0.34201 0.34236 0.34247 0.34276 0.34311 0.34348 0.34386 0.34455 0.34536 0.34617 0.34801 0.35101 0.35108 0.35267 0.35274 0.35318 0.35338 0.35436 0.35813 0.36704 0.36965 0.39090 0.39699 0.42244 0.42385 0.43261 0.43445 0.45240 0.46385 0.46430 0.46470 0.46941 0.48074 0.49305 0.51554 0.54945 RFO step: Lambda=-5.03137078D-08. 1 2 3 0.00144868 0.00000144 0.00000000 0.00000112 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.80376 2.77722 2.79948 2.79213 2.79152 2.89911 2.89733 2.10019 2.69949 2.70369 2.67724 2.88236 2.67420 2.87326 2.67951 2.67623 2.90291 2.10289 2.09355 2.67189 2.07415 2.67388 2.07446 2.87030 2.08921 2.11637 2.09061 2.08500 2.09179 2.08589 2.09066 2.08323 2.66931 2.07207 2.67102 2.06635 2.08693 2.09322 2.08708 2.67268 2.07140 2.67197 2.07168 2.07110 2.08518 2.11818 2.08737 2.08815 2.11719 2.08700 1.97506 1.97743 1.95592 1.94939 1.96379 1.87679 1.85881 2.00047 1.88933 1.86725 2.09249 2.10512 2.08552 2.08531 2.13628 2.06156 2.07888 2.13222 2.07202 2.09101 2.11355 2.07705 1.85334 1.90678 1.93886 1.95393 1.91508 1.89615 2.12684 2.07556 2.08078 2.13336 2.07057 2.07925 2.05633 2.11314 2.11357 1.95892 1.88920 1.96238 1.87242 1.90640 1.87012 1.96235 1.92480 1.95658 1.87295 1.87047 1.87223 1.93258 1.93621 1.94305 1.88240 1.90609 1.86110 2.10474 2.08675 2.09156 2.10120 2.07252 2.10939 1.94617 1.93813 1.94638 1.87126 1.88658 1.87182 2.09798 2.08989 2.09530 2.10164 2.08834 2.09320 2.08374 2.09903 2.10041 1.92887 1.97400 1.90935 1.88574 1.87801 1.88495 1.91222 1.98175 1.91469 1.88231 1.88490 1.88532 -1.12684 2.93717 0.94051 -3.01939 -0.90910 1.18247 -1.22820 2.99184 0.92948 2.82964 0.76650 -1.29587 1.04266 -1.07405 3.10736 -3.01177 1.15470 -0.94707 -3.05327 1.12432 -0.98691 0.98967 -1.11593 3.05603 2.09690 -1.03239 -2.03471 1.11918 0.04756 -3.08174 2.88588 -0.31664 0.68831 -2.51421 -1.40627 1.67439 -3.12540 0.02444 0.00403 -3.12932 3.11642 -0.03763 -0.01292 3.11621 0.00972 -3.13565 -3.13977 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-0.00006 -0.00002 -0.00054 -0.00055 -0.00050 -0.00059 -0.00061 -0.00045 -0.00054 -0.00062 -0.00064 -0.00075 -0.00084 -0.00086 0.00073 0.00074 0.00069 0.00094 0.00094 0.00089 -0.00023 -0.00027 -0.00030 -0.00022 -0.00026 -0.00029 -0.00004 -0.00008 -0.00012 -0.00016 0.00014 0.00010 -0.00092 -0.00102 -0.00081 -0.00091 -0.00113 -0.00123 0.00001 -0.00005 0.00005 -0.00001 -0.00006 -0.00002 -0.00009 -0.00005 0.00000 0.00002 0.00006 0.00008 -0.00006 -0.00007 -0.00012 -0.00012 -0.00013 -0.00018 0.00009 0.00008 0.00005 0.00004 0.00060 0.00056 0.00066 0.00064 0.00060 0.00069 -0.00003 0.00010 0.00007 0.00020 0.00001 0.00006 -0.00008 -0.00003 -0.00028 -0.00012 -0.00009 -0.00021 -0.00005 -0.00002 -0.00041 -0.00024 -0.00021 -0.00001 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00279 -0.00282 -0.00276 -0.00280 -0.00283 -0.00277 -0.00001 0.00000 -0.00014 -0.00013 0.00004 0.00010 -0.00001 0.00005 -0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00002 -0.00004 -0.00004 2.80430 2.77754 2.79942 2.79206 2.79150 2.89897 2.89732 2.10016 2.69950 2.70366 2.67727 2.88235 2.67422 2.87326 2.67948 2.67628 2.90288 2.10286 2.09352 2.67190 2.07414 2.67390 2.07445 2.87032 2.08921 2.11637 2.09060 2.08502 2.09179 2.08593 2.09064 2.08322 2.66938 2.07206 2.67100 2.06635 2.08695 2.09322 2.08707 2.67266 2.07140 2.67201 2.07168 2.07111 2.08522 2.11817 2.08738 2.08815 2.11718 2.08701 1.97474 1.97721 1.95609 1.94958 1.96369 1.87674 1.85863 2.00057 1.88950 1.86730 2.09246 2.10510 2.08555 2.08530 2.13624 2.06162 2.07887 2.13221 2.07204 2.09110 2.11346 2.07704 1.85331 1.90673 1.93881 1.95395 1.91499 1.89633 2.12683 2.07560 2.08076 2.13335 2.07058 2.07925 2.05635 2.11315 2.11354 1.95873 1.88939 1.96229 1.87248 1.90648 1.87009 1.96236 1.92482 1.95655 1.87292 1.87052 1.87219 1.93259 1.93622 1.94306 1.88235 1.90604 1.86116 2.10473 2.08686 2.09146 2.10121 2.07251 2.10939 1.94620 1.93813 1.94640 1.87122 1.88653 1.87186 2.09799 2.08988 2.09530 2.10164 2.08838 2.09316 2.08373 2.09906 2.10038 1.92886 1.97400 1.90944 1.88573 1.87793 1.88494 1.91222 1.98183 1.91469 1.88230 1.88483 1.88530 -1.12738 2.93662 0.94001 -3.01998 -0.90971 1.18203 -1.22874 2.99122 0.92883 2.82888 0.76566 -1.29673 1.04339 -1.07331 3.10805 -3.01084 1.15564 -0.94618 -3.05350 1.12405 -0.98721 0.98945 -1.11619 3.05574 2.09686 -1.03247 -2.03483 1.11903 0.04769 -3.08163 2.88496 -0.31766 0.68750 -2.51512 -1.40740 1.67316 -3.12539 0.02439 0.00407 -3.12933 3.11636 -0.03765 -0.01301 3.11616 0.00972 -3.13563 -3.13971 -0.00188 0.99799 3.08754 -1.11084 -2.13552 -0.04597 2.03883 0.00877 -3.13664 -3.12084 0.01694 2.92663 -1.26708 0.80264 -0.22733 1.86214 -2.35132 3.08242 -0.07662 0.00058 3.12472 -3.08724 0.06764 -0.00619 -3.13450 -2.99006 -0.91685 1.10466 1.21356 -2.99642 -0.97491 -0.89334 1.17986 -3.08181 -0.01395 3.10923 3.13141 -0.02859 0.00458 -3.11860 -3.13318 0.02683 2.63405 -1.56342 0.52323 -0.52656 1.55915 -2.63738 0.00293 3.13902 -3.12116 0.01493 0.00834 -3.13397 3.13637 -0.00594 -0.00085 3.13753 -3.13692 0.00146 -0.00476 3.14005 3.13756 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000009 0.008565 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.605073e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 3 8 12 21 22 4 7 23 5 6 9 13 10 14 15 16 12 24 25 11 26 11 27 17 28 29 30 31 32 33 34 35 18 36 19 37 38 39 40 20 41 20 42 43 44 45 46 47 48 49 1.4837 1.4696 1.4814 1.4775 1.4772 1.5341 1.5332 1.1114 1.4285 1.4307 1.4167 1.5253 1.4151 1.5205 1.4179 1.4162 1.5362 1.1128 1.1079 1.4139 1.0976 1.415 1.0978 1.5189 1.1056 1.1199 1.1063 1.1033 1.1069 1.1038 1.1063 1.1024 1.4125 1.0965 1.4134 1.0935 1.1044 1.1077 1.1044 1.4143 1.0961 1.4139 1.0963 1.096 1.1034 1.1209 1.1046 1.105 1.1204 1.1044 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 3 12 12 21 1 1 1 4 4 7 3 3 5 4 4 9 4 4 10 3 3 15 1 1 1 12 12 24 5 5 11 6 6 11 9 9 10 2 2 2 8 8 28 5 5 5 30 30 31 6 6 6 33 33 34 7 7 18 7 7 19 11 11 11 38 38 39 15 15 20 16 16 20 18 18 19 2 2 2 44 44 45 2 2 2 47 47 48 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 21 22 22 4 7 23 7 23 23 5 6 6 9 13 13 10 14 14 15 16 16 12 24 25 24 25 25 11 26 26 11 27 27 10 17 17 8 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 19 37 37 38 39 40 39 40 40 20 41 41 20 42 42 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 113.1627 113.2983 112.0661 111.6919 112.5171 107.5323 106.5022 114.6186 108.2506 106.9853 119.8906 120.6143 119.4914 119.4797 122.3999 118.1188 119.1111 122.167 118.7182 119.8058 121.0977 119.0061 106.1887 109.2505 111.0885 111.952 109.7257 108.6413 121.8591 118.9208 119.2197 122.2326 118.6348 119.1322 117.819 121.0738 121.0986 112.238 108.2429 112.4363 107.2816 109.2287 107.1502 112.4343 110.2828 112.1039 107.3119 107.1699 107.2708 110.7285 110.9369 111.3285 107.8536 109.2108 106.6331 120.5926 119.5621 119.8377 120.3897 118.7466 120.8593 111.5074 111.0467 111.5193 107.215 108.0929 107.2476 120.2053 119.742 120.052 120.4153 119.653 119.9317 119.3895 120.2655 120.3447 110.5158 113.1022 109.3978 108.0448 107.6018 107.9997 109.562 113.5462 109.7034 107.8486 107.9966 108.0209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 21 21 21 22 22 22 12 12 12 22 22 22 12 12 12 21 21 21 1 1 7 7 23 23 1 1 4 4 23 23 3 3 6 6 3 3 5 5 4 4 13 13 4 4 4 9 9 9 4 4 14 14 4 4 4 10 10 10 3 3 16 16 3 3 15 15 1 1 1 24 24 24 25 25 25 5 5 26 26 6 6 27 27 9 9 9 10 10 10 7 7 36 36 7 7 37 37 15 15 41 41 16 16 42 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 3 3 3 8 8 8 12 12 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 7 23 12 24 25 8 28 29 8 28 29 44 45 46 44 45 46 47 48 49 47 48 49 5 6 5 6 5 6 15 16 15 16 15 16 9 13 9 13 10 14 10 14 11 26 11 26 30 31 32 30 31 32 11 27 11 27 33 34 35 33 34 35 18 36 18 36 19 37 19 37 2 28 29 2 28 29 2 28 29 10 17 10 17 9 17 9 17 38 39 40 38 39 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 -64.5633 168.2876 53.8872 -172.9982 -52.0875 67.7507 -70.3708 171.42 53.2551 162.1262 43.917 -74.2479 59.74 -61.5385 178.0388 -172.5619 66.1595 -54.2632 -174.9397 64.4187 -56.5458 56.7037 -63.9379 175.0976 120.1434 -59.1518 -116.5805 64.1243 2.7247 -176.5705 165.3488 -18.1419 39.4374 -144.0534 -80.5735 95.9357 -179.0724 1.4001 0.2307 -179.2967 178.5577 -2.1562 -0.7403 178.5458 0.5568 -179.6598 -179.8955 -0.1121 57.1841 176.907 -63.6394 -122.3495 -2.6266 116.827 0.497 -179.721 -178.8138 0.9682 167.6491 -72.6304 45.9506 -13.0621 106.6583 -134.7607 176.6118 -4.3958 0.0295 179.0219 -176.8865 3.8716 -0.3498 -179.5917 -171.3017 -52.5252 63.2971 69.5442 -171.6793 -55.857 -51.1616 67.6149 -176.5628 -0.7988 178.1467 179.4184 -1.6361 0.2645 -178.6807 -179.5164 1.5383 151.0802 -89.416 30.1369 -30.0089 89.4949 -150.9523 0.1687 179.8528 -178.8209 0.8631 0.4756 -179.5689 179.7013 -0.3432 -0.0469 179.7692 -179.73 0.0861 -0.2736 179.9104 179.7711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:17,13,14,21,22,20,18,19,15,16,12,8,9,10,11,5,6,7,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49ONCC3C3C3C3CC3C3C3CCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s1;s5;s6;s9s10;s2s8;s5;s6;s7;s7;s11;s15;s16;s18s19;s2;s2;s3;s8;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.685868 0.000000 1.421071 4.801906 0.000000 2.432822 5.062470 1.516422 0.000000 3.454536 5.428896 2.503887 1.384687 0.000000 3.045335 5.474827 2.504096 1.384818 2.416079 0.000000 2.406654 6.076813 1.514560 2.525997 3.586234 3.071632 0.000000 1.421626 2.453618 2.350118 2.793451 3.396917 3.463346 3.687888 0.000000 4.633689 6.147441 3.786023 2.398216 1.394874 2.789843 4.750646 4.425843 0.000000 4.337274 6.188153 3.786180 2.398279 2.789755 1.394941 4.375218 4.477113 2.415986 0.000000 4.990998 6.496245 4.285621 2.769199 2.415900 2.416125 5.070422 4.882693 1.394737 1.394971 0.000000 2.391885 1.462509 3.679535 4.201410 4.872622 4.596310 4.794393 1.520312 5.786064 5.555485 6.085975 0.000000 3.850278 5.593199 2.912963 2.515506 1.493966 3.792826 4.009950 3.676344 2.489139 4.283561 3.775369 5.148317 0.000000 3.047467 5.686741 2.912582 2.515056 3.792315 1.493653 2.989665 3.803702 4.283345 2.489336 3.775600 4.589804 5.029691 0.000000 3.633270 7.221210 2.500175 2.838668 3.711315 3.136897 1.383545 4.795898 4.624226 4.177247 4.818823 6.002846 4.284383 3.186573 0.000000 2.759656 6.319468 2.500277 3.769592 4.867220 4.209632 1.383528 4.155358 6.079390 5.566909 6.372533 4.921977 5.141671 3.741802 2.415996 0.000000 6.441383 7.581100 5.777020 4.260598 3.781497 3.782186 6.517373 6.231229 2.499562 2.500478 1.491399 7.336878 4.987209 4.988382 6.143829 7.822081 0.000000 4.755659 8.417930 3.782044 4.213861 5.077782 4.323748 2.396225 6.031674 5.908159 5.274166 5.993556 7.118782 5.593663 4.063780 1.394889 2.789883 7.215845 0.000000 4.126819 7.658373 3.782000 4.889544 5.974854 5.155110 2.396050 5.535945 7.104994 6.430977 7.301383 6.234432 6.274445 4.512299 2.789618 1.394871 8.689428 2.415988 0.000000 4.952864 8.608920 4.281292 5.067574 6.061756 5.202038 2.766732 6.340623 7.032297 6.306296 7.139006 7.217602 6.464822 4.649396 2.415767 2.416128 8.422940 1.394654 1.395031 0.000000 4.146695 1.462402 5.036163 5.370767 5.444168 6.087273 6.392340 2.854687 6.228598 6.797979 6.861617 2.402464 5.222450 6.536387 7.535808 6.679223 7.952841 8.775219 8.051530 9.001292 0.000000 4.794538 1.462355 6.050665 6.396233 6.858772 6.672125 7.196011 3.755031 7.546814 7.377722 7.787724 2.402670 7.047250 6.665022 8.395517 7.243474 8.810434 9.507944 8.507862 9.557740 2.402525 0.000000 2.018049 4.966801 1.094724 2.178228 2.612632 3.423060 2.066277 2.622270 4.004593 4.574742 4.804933 3.982739 2.408612 3.997412 2.981507 2.873200 6.270483 4.202116 4.125848 4.660861 4.881321 6.260389 0.000000 2.030882 2.740128 2.562120 3.106739 3.345560 4.093701 3.956004 1.092948 4.470322 5.054697 5.211708 2.171042 3.165429 4.648619 5.049783 4.445559 6.552945 6.309416 5.836989 6.640263 2.539278 4.097100 2.355383 0.000000 2.096047 2.666741 2.649239 2.449544 2.918395 2.909625 4.047753 1.094542 3.678592 3.671724 4.001783 2.128392 3.513015 3.498576 4.927158 4.765094 5.268576 6.232470 6.105099 6.733534 3.193259 4.018428 3.080150 1.789579 0.000000 5.519682 6.712865 4.660684 3.387597 2.158443 3.877321 5.651573 5.175186 1.087490 3.399495 2.151949 6.521100 2.692247 5.370778 5.489308 6.979914 2.700992 6.744014 8.004208 7.902340 6.611309 8.125475 4.687798 5.048225 4.441829 0.000000 5.072717 6.780506 4.659509 3.386742 3.877188 2.157016 5.081867 5.253314 3.400354 1.087436 2.153601 6.155066 5.370960 2.690388 4.807271 6.170851 2.704824 5.730557 6.914376 6.722140 7.544123 7.846179 5.536794 5.948245 4.432679 4.295104 0.000000 2.624645 2.109716 3.952204 4.353527 5.222508 4.415950 4.885171 2.138329 6.024443 5.340539 6.075993 1.097849 5.761890 4.126000 6.025856 4.963535 7.276248 7.060240 6.178376 7.125834 3.360546 2.651855 4.507254 3.060912 2.451096 6.860216 5.766716 0.000000 2.609578 2.130063 3.948948 4.799064 5.521735 5.301384 4.866231 2.154029 6.578989 6.395280 6.963340 1.098518 5.616163 5.155887 6.184945 4.709759 8.279362 7.186309 5.964113 7.092361 2.715139 2.667607 4.112337 2.519728 3.043015 7.310414 7.014897 1.754403 0.000000 4.043447 6.299043 2.897258 2.848136 2.144534 4.154467 3.640250 4.198589 3.207345 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5.110074 6.121796 5.716813 3.880502 4.238042 3.226828 5.967168 3.590039 3.258700 4.385492 5.550434 6.269733 5.381716 1.798456 1.771286 0.000000 4.141577 7.678311 2.748304 2.691970 3.129851 3.283819 2.178754 5.180083 3.974005 4.097505 4.421314 6.500165 3.587009 3.847204 1.096495 3.435880 5.736701 2.176880 3.915250 3.442430 8.117633 8.882863 3.045858 5.247335 5.287748 4.688615 4.876694 6.591797 6.707058 3.033880 4.331435 4.327168 4.766870 3.373027 4.325033 0.000000 2.342058 5.460838 2.757873 4.113316 5.313803 4.546715 2.165832 3.650302 6.556200 5.960510 6.856922 3.985492 5.630895 3.973670 3.427776 1.093467 8.344115 3.917018 2.186096 3.448754 6.101283 6.218795 3.250710 4.041937 4.462009 7.476618 6.526746 3.902057 3.629520 5.336292 6.731934 5.466945 4.918786 3.725553 3.291828 4.331824 0.000000 7.090489 8.802427 6.417660 4.905099 4.624513 4.119960 7.047144 7.227919 3.426630 2.722992 2.180964 8.370760 5.931650 5.092272 6.787543 8.238897 1.104356 7.778891 9.069639 8.871971 9.526092 9.776333 6.978507 7.657866 6.352271 3.749315 2.512847 8.180261 9.271942 6.556629 5.909060 6.640844 4.827434 5.586035 5.984091 6.012188 8.647313 0.000000 6.879571 7.903198 6.379245 4.878958 4.356926 4.362081 7.349703 6.651535 3.084409 3.086113 2.177718 7.743388 5.505256 5.517189 7.347601 8.552573 1.107685 8.533530 9.588077 9.587593 8.496654 8.893285 6.788215 6.991075 5.651432 3.191568 3.192042 7.686798 8.722948 6.363318 5.368016 6.005028 5.354375 6.251361 6.170863 6.588950 8.791821 1.780632 0.000000 7.263213 8.873993 6.416173 4.906637 4.121725 4.626929 7.197669 7.236530 2.722630 3.427607 2.181174 8.534573 5.093338 5.931577 6.879899 8.525653 1.104437 7.970152 9.425333 9.186665 9.332848 10.016010 6.701126 7.410870 6.382631 2.513711 3.749064 8.575557 9.394969 5.772165 4.770981 5.855060 5.956433 6.413499 6.722989 5.949778 8.959642 1.788003 1.781070 0.000000 5.864397 9.591435 4.728145 5.040990 5.631594 5.331725 3.448244 7.155112 6.393846 6.142170 6.651923 8.249359 5.957595 5.328774 2.175554 3.919747 7.824030 1.096138 3.437451 2.180493 10.084333 10.655987 5.038979 7.270490 7.451380 7.065462 6.656735 8.213795 8.231693 5.189780 6.651905 6.635981 6.117748 4.420639 5.773488 2.501925 5.013104 7.863206 8.767035 8.008650 0.000000 4.771501 7.933632 4.742532 5.931712 7.094753 6.193146 3.445083 6.146478 8.262446 7.518066 8.476581 6.459900 7.388013 5.416443 3.915146 2.175526 9.903689 3.436840 1.096285 2.178982 8.554616 8.564210 5.178956 6.466287 6.897403 9.170287 7.945889 6.263176 5.999134 6.815350 8.432675 7.446875 6.230083 4.687854 5.040665 5.011493 2.516745 10.028147 10.531187 10.450853 4.346124 0.000000 6.110294 9.706414 5.473466 6.287275 7.222963 6.506831 3.941696 7.540090 8.204833 7.598228 8.401099 8.244568 7.520878 5.979055 3.444652 3.447577 9.695179 2.182652 2.183161 1.095981 10.276135 10.535190 5.858468 7.759242 8.094942 9.011407 8.007036 8.093801 7.964504 6.763582 8.406017 7.914062 6.748998 4.989538 6.064285 4.348342 4.357288 9.705906 10.527464 10.062728 2.515635 2.514649 0.000000 4.147781 2.131528 4.899377 5.333589 5.404581 6.163752 6.241768 2.768658 6.272196 6.915222 6.986649 2.739613 5.116846 6.683419 7.387981 6.592260 8.120492 8.627767 7.958373 8.884635 1.103428 3.402122 4.532041 2.259220 3.018587 6.648010 7.703796 3.767658 3.058197 5.705857 5.695477 4.090378 7.349187 7.405449 5.997320 7.454412 5.969208 8.956081 7.910319 8.600522 9.523351 8.423678 9.932705 0.000000 4.721524 2.176957 5.769084 6.519769 6.853773 7.268137 6.868388 3.583663 7.841015 8.189387 8.471325 2.800629 6.587798 7.467108 8.159227 6.849810 9.672136 9.245139 8.114511 9.231512 1.120890 2.805535 5.470847 3.283654 4.156928 8.316781 8.896711 3.752331 2.588664 6.999485 7.280488 5.569031 8.125486 8.106440 6.590596 8.441563 6.016416 10.427404 9.481150 10.228712 10.231648 8.353207 10.207775 1.800051 0.000000 5.443221 2.118327 6.422088 6.782586 6.929826 7.385353 7.733041 4.049558 7.639919 8.036914 8.173354 3.417140 6.794603 7.744302 8.952472 7.941620 9.167252 10.170411 9.293977 10.329008 1.104590 2.648206 6.203112 3.873085 4.150672 8.013273 8.679168 4.214854 3.756300 7.450546 7.313111 5.798814 8.241173 8.563064 6.972859 9.061153 7.182564 9.961956 8.783070 9.729864 11.105341 9.643439 11.360839 1.781803 1.800473 0.000000 5.745941 2.120437 7.026478 7.348155 7.850081 7.537266 8.176309 4.593477 8.471720 8.176903 8.635522 3.405108 8.127639 7.493577 9.486348 8.164756 9.572492 10.612575 9.449354 10.602028 2.669725 1.105002 7.169183 4.974619 4.607141 9.053014 8.554442 3.585267 3.869130 8.783816 8.782154 7.286465 7.745518 8.366323 6.612937 9.724702 7.280872 10.166105 9.127915 10.344000 11.605776 9.653515 11.586939 3.650051 3.138741 2.392656 0.000000 5.148073 2.181672 6.555156 7.222674 7.935184 7.492526 7.465999 4.290862 8.795670 8.395992 9.022182 2.806950 8.147127 7.225406 8.857015 7.177093 10.154198 9.833101 8.351624 9.614757 2.793935 1.120371 6.704001 4.688329 4.703736 9.484409 8.813451 2.956630 2.779260 8.600615 8.958003 7.305289 7.610093 7.923687 6.208347 9.281737 6.181957 10.699341 9.888347 10.934725 10.884884 8.399758 10.530510 3.827077 2.692454 3.083109 1.798657 0.000000 4.798341 2.121768 6.187022 6.539608 7.320764 6.504621 7.152861 3.989826 7.977172 7.239317 7.954361 2.679804 7.846772 6.170660 8.472727 7.022754 8.965309 9.503974 8.236011 9.404926 3.398470 1.104394 6.575271 4.715340 4.040974 8.733865 7.497594 2.315191 3.238210 8.419781 8.637618 7.161510 6.347834 7.000013 5.230095 8.808265 6.132194 9.409407 8.637316 9.840977 10.511017 8.394862 10.349884 4.230464 3.822044 3.644965 1.787401 1.800136 0.000000 0.2664349 0.2054315 0.1393195 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= 260 260 261 263 264 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 17391 NPrTT= 87279 LenC2= 15250 LenP2D= 47110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.19D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 261 261 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -906.588084274518 -906.747528778644 -0.159444504126 -907.004300891448 -0.256772112805 -907.004546312860 -0.000245421411 -907.010809779659 -0.006263466800 -907.011030920918 -0.000221141259 -907.011060282447 -0.000029361529 -907.011044141318 0.000016141129 -907.011043321109 0.000000820209 -907.011044810263 -0.000001489154 -907.011044922331 -0.000000112068 -907.011044957141 -0.000000034810 -907.011044957680 -0.000000000539 -907.011044957799 -0.000000000119 -907.011044957812 -0.000000000014 -907.011044958 15 9.039709413182e+02 -5.777086281460e+03 2.132200921252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19313468e-01 -1.53370431e-01 3.70565149e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000123237 0.026181287 -0.027657086 0.003053488 -0.005375127 -0.001581653 -0.020655351 -0.008775262 0.010612487 -0.003873647 0.027018220 0.013895658 0.006018235 -0.013667735 0.015644799 -0.001814129 0.001390457 -0.021304996 0.030396844 -0.012065534 -0.001230851 0.015779475 0.003303500 -0.001831817 0.001218177 -0.003151809 0.002543403 0.000074250 -0.000878205 -0.002156843 -0.002250995 -0.012986631 -0.002979431 -0.007557135 -0.004059030 -0.004813531 0.000970055 -0.005150195 0.010608060 0.003962102 -0.002481918 -0.022560831 -0.021765632 -0.008030855 0.005784440 -0.002088272 0.020476628 -0.001185913 -0.002967929 -0.008174764 -0.001206132 -0.009842577 -0.004688081 0.001369717 -0.002053291 0.010765490 -0.001322586 -0.013229251 0.005773739 -0.003780241 0.011869758 -0.011862553 0.004571669 0.004555845 -0.006782722 -0.007355974 0.004468513 -0.006859687 0.012878257 0.005416334 -0.002673378 0.010971491 0.000354826 -0.008858179 -0.000252452 0.001179698 -0.003864950 0.004519545 -0.001108726 -0.001472637 -0.005859559 0.000187035 -0.001948009 -0.005582078 -0.001845928 0.013612037 0.006269868 -0.002425765 0.006760848 0.004849277 0.000843364 -0.005181838 0.001941174 0.003195031 0.007556094 0.003024339 -0.000197752 -0.005202194 -0.005979075 -0.006761856 0.005223223 0.001409951 -0.001048426 0.007637394 0.007764768 0.006922270 -0.005940008 -0.000555101 0.007503119 -0.001113611 -0.000746827 -0.001320017 -0.002301832 -0.005868638 0.006377250 -0.005521226 -0.002675456 0.001090046 -0.004765342 0.004469477 -0.005519651 -0.004053886 -0.000207042 -0.000924887 0.006791152 -0.001087074 -0.006421498 0.002699308 -0.001555815 -0.005425683 -0.002592077 0.002180645 -0.003791619 0.012127948 0.007933111 0.006212003 0.000454262 -0.001966020 0.005114916 -0.002378452 0.002392139 0.001277576 0.014787854 0.003137867 -0.003273430 0.000298282 -0.005469119 0.030396844 0.008474328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -907.040565782959 -907.040584485357 -0.000018702398 -907.040584026940 0.000000458418 -907.040584656870 -0.000000629930 -907.040584665993 -0.000000009123 -907.040584669185 -0.000000003191 -907.040584669635 -0.000000000451 -907.040584669637 -0.000000000001 -907.040584669624 0.000000000013 -907.040584670 9 9.022242331163e+02 -5.668526345619e+03 2.079037258281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758664 -13.987966 -9.951991 -9.933306 -9.914410 -9.910782 -9.908619 -9.908152 -9.907889 -9.907746 -9.906652 -9.900921 -9.899549 -9.898652 -9.898304 -9.896646 -9.892744 -9.892250 -9.891000 -9.888749 -9.888026 -9.870953 -0.927468 -0.832713 -0.779402 -0.767739 -0.716258 -0.701909 -0.688253 -0.666994 -0.662567 -0.633977 -0.629303 -0.627143 -0.603944 -0.588950 -0.561663 -0.536068 -0.521799 -0.513584 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13238 0.85935 0.93977 0.93708 0.94334 1.21622 1.24960 0.17737 0.42299 0.41986 1.15939 0.83097 0.83277 0.72307 0.89049 1.20846 0.91042 0.07215 0.41057 0.04926 1.17439 0.81380 0.73010 0.71613 0.80789 0.85486 0.90169 0.04501 0.08108 0.16633 1.17434 0.81380 0.74255 0.48277 0.80712 0.88228 0.90802 0.24022 -0.11559 -0.16970 1.17441 0.81386 0.75316 0.42319 0.75886 0.92363 0.89081 0.21135 -0.12987 -0.12246 1.17442 0.81377 0.75561 0.42546 0.74446 0.91866 0.90515 0.18740 -0.08672 -0.18252 1.17440 0.81388 0.75345 0.43722 0.89702 0.90323 0.78144 -0.16164 -0.14397 0.17839 1.17441 0.81411 0.74602 0.61227 0.72383 0.93454 0.92550 0.01300 0.14807 0.15899 1.17436 0.81396 0.74707 0.57322 0.78691 0.91703 0.91916 0.26707 0.20528 0.21710 1.17436 0.81395 0.74726 0.58440 0.78421 0.91527 0.92384 0.26140 0.17050 0.24822 1.17443 0.81400 0.75867 0.38548 0.75175 0.90061 0.91945 0.19377 -0.13851 -0.23851 1.17434 0.81415 0.73287 0.62881 0.79174 0.89834 0.93921 0.02942 0.16997 0.19143 1.17419 0.81425 0.72127 0.74192 0.92000 0.93396 0.87580 0.22105 0.28970 0.17421 1.17417 0.81423 0.71964 0.75845 0.93287 0.92329 0.88393 0.24568 0.21345 0.18887 1.17437 0.81401 0.74980 0.55666 0.91302 0.92503 0.77951 0.01679 0.21549 0.25338 1.17438 0.81401 0.75053 0.56776 0.94613 0.89927 0.77016 0.14098 0.13717 0.22334 1.17419 0.81432 0.72352 0.72948 0.92411 0.87627 0.93079 0.23519 0.16026 0.24775 1.17441 0.81412 0.75437 0.52665 0.93076 0.90250 0.77099 0.11444 0.01677 0.22649 1.17442 0.81413 0.75422 0.52601 0.91364 0.91783 0.77141 -0.05588 0.16169 0.24387 1.17442 0.81416 0.75430 0.53773 0.93077 0.89902 0.77313 0.10487 0.03828 0.22381 1.17430 0.81434 0.73402 0.68922 0.92911 0.93168 0.81345 0.21077 0.21572 0.10308 1.17431 0.81434 0.73496 0.68079 0.89333 0.89935 0.87825 0.18343 0.18736 0.16469 0.51651 0.25095 0.51748 0.30142 0.51199 0.26223 0.51759 0.24792 0.51716 0.24739 0.51349 0.26339 0.51015 0.30145 0.50919 0.25514 0.51268 0.25165 0.50934 0.25926 0.51315 0.27075 0.50647 0.24140 0.50503 0.23027 0.51536 0.23477 0.51254 0.21293 0.51036 0.26495 0.50697 0.25825 0.51042 0.26679 0.51645 0.26040 0.51648 0.26135 0.51622 0.25879 0.51568 0.25865 0.50803 0.30488 0.51313 0.26516 0.51321 0.26615 0.50900 0.30391 0.51371 0.25828 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.297953 -0.087552 -0.291280 0.234192 0.303078 0.344315 0.366580 -0.250752 -0.621142 -0.623416 0.478861 -0.370279 -0.866339 -0.854556 -0.398061 -0.423719 -0.815890 -0.231509 -0.221329 -0.250490 -0.615700 -0.610789 0.232539 0.181104 0.225780 0.234485 0.235454 0.223121 0.188397 0.235677 0.235674 0.231394 0.216095 0.252131 0.264701 0.249868 0.274527 0.224695 0.234779 0.222792 0.223148 0.222167 0.224988 0.225671 0.187093 0.221713 0.220642 0.187089 0.228008 0.00000 3.92678006e-01 -1.55207481e-01 3.64784280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9981 -0.3945 0.9272 1.4183 -126.2226 -124.3370 -128.8751 4.4479 2.0787 -2.1453 0.2556 2.1412 -2.3968 4.4479 2.0787 -2.1453 -38.0774 -18.8154 -4.6724 -11.1523 41.7959 3.9163 0.8698 -15.7429 -13.0687 3.5225 -5301.2466 -4215.1045 -1198.9739 -158.5207 24.1900 -265.3900 -40.2056 21.4580 -7.9099 -1656.4491 -1190.3007 -928.7195 -39.4657 34.4910 -33.5281 0 -907.0405847 2.744E-9 1.623E-5 0.1900567,1.5919358,-1.7819924,3.3068703,1.545454,-1.5949486 C01 [X(C20H27N1O1)] 0.392678 -0.1552075 0.3647843 @ 0.000019478 0.000055572 -0.000068259 0.000012621 0.000013619 -0.000001840 -0.000068095 -0.000075533 0.000045003 0.000009978 0.000002848 -0.000000307 0.000009378 0.000004606 0.000008818 -0.000003744 0.000021659 0.000000753 -0.000019717 0.000021865 -0.000002749 0.000048188 -0.000037954 0.000050383 -0.000011020 -0.000006298 0.000002682 0.000014167 -0.000005336 -0.000010973 0.000001171 0.000009471 0.000007710 -0.000001973 0.000003426 0.000005007 -0.000004171 0.000013942 -0.000007834 -0.000021091 0.000010378 0.000027697 0.000043203 -0.000006783 -0.000002512 0.000010674 -0.000025527 0.000015053 0.000012281 -0.000005441 0.000001778 -0.000014213 0.000002629 0.000000123 0.000001829 0.000009634 -0.000000724 -0.000008382 -0.000005060 0.000010103 -0.000018487 0.000011406 -0.000020022 -0.000015850 -0.000009272 0.000008736 -0.000000531 0.000003297 -0.000002502 -0.000004839 0.000009142 -0.000008345 0.000006204 0.000009043 -0.000014445 0.000004418 -0.000001968 -0.000003786 -0.000000299 -0.000000465 0.000000484 -0.000012485 0.000008008 -0.000005795 0.000008245 0.000002047 -0.000003606 0.000004811 -0.000007135 0.000003144 0.000002114 -0.000004900 0.000004886 0.000005038 -0.000004888 -0.000005463 0.000003068 -0.000001425 -0.000012981 0.000002218 -0.000008232 -0.000009174 0.000006371 -0.000003475 -0.000000925 -0.000009736 -0.000000427 0.000008568 -0.000005173 0.000006015 0.000000708 -0.000013305 -0.000005510 0.000003201 -0.000002376 0.000003779 -0.000017131 0.000010101 -0.000000180 0.000002429 -0.000000532 -0.000004109 0.000005036 -0.000002679 -0.000000656 0.000004778 -0.000002104 -0.000002258 0.000001615 -0.000003785 -0.000006653 0.000001543 -0.000000318 0.000000433 -0.000001908 0.000005356 -0.000000841 0.000001012 0.000002511 0.000002875 -0.000006736 0.000000071 0.000003392 -0.000006401 0.000001409 0.000001239 -0.000006832 270.22009999999983 AuxInfo=1/0/N:17,13,14,21,22,20,18,19,15,16,12,8,9,10,11,5,6,7,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49ONCC3C3C3C3CC3C3C3CCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s1;s5;s6;s9s10;s2s8;s5;s6;s7;s7;s11;s15;s16;s18s19;s2;s2;s3;s8;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000045378 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:17,13,14,21,22,20,18,19,15,16,12,8,9,10,11,5,6,7,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49ONCC3C3C3C3CC3C3C3CCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s1;s5;s6;s9s10;s2s8;s5;s6;s7;s7;s11;s15;s16;s18s19;s2;s2;s3;s8;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15158.inp" -scrdir="/scratch/" chk=000045378-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 000045378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000050 0.099228 0.024718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.824001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1780.2242741633 274 636 274 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:17,13,14,21,22,20,18,19,15,16,12,8,9,10,11,5,6,7,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49ONCC3C3C3C3CC3C3C3CCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s1;s5;s6;s9s10;s2s8;s5;s6;s7;s7;s11;s15;s16;s18s19;s2;s2;s3;s8;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.739129 0.000000 1.483688 4.959617 0.000000 2.509642 5.389249 1.534144 0.000000 3.610680 5.915811 2.564864 1.428511 0.000000 3.110974 5.780959 2.576077 1.430732 2.469807 0.000000 2.433633 6.157880 1.533201 2.581473 3.652825 3.221690 0.000000 1.469642 2.505365 2.465065 3.034442 3.718258 3.708623 3.768328 0.000000 4.788634 6.713610 3.863157 2.457578 1.416735 2.830078 4.851318 4.773973 0.000000 4.424489 6.586565 3.866298 2.453486 2.822497 1.415127 4.541032 4.757469 2.422503 0.000000 5.145142 7.033410 4.400324 2.866373 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4.321038 3.996243 1.112800 4.819528 5.318015 5.555798 2.208202 3.527118 4.841323 5.130760 4.482940 6.917165 6.374961 5.867103 6.692123 2.900727 4.292235 2.333840 0.000000 2.135149 2.697912 2.805898 2.771897 3.304268 3.238531 4.226957 1.107861 4.099607 4.036953 4.434872 2.176218 3.867231 3.754908 5.288843 4.848210 5.699491 6.597200 6.248541 7.011433 3.401399 3.975557 3.094841 1.803831 0.000000 5.689239 7.344572 4.734798 3.447324 2.171599 3.927638 5.735449 5.532733 1.097591 3.419562 2.172320 6.973707 2.693983 5.446922 5.593289 7.105061 2.755291 6.859812 8.139034 8.040682 7.528832 8.675401 4.687034 5.412964 4.856740 0.000000 5.136461 7.135965 4.740688 3.443054 3.920237 2.167156 5.263734 5.507741 3.418958 1.097754 2.172444 6.477797 5.444306 2.697345 5.312486 6.232850 2.755339 6.304893 7.093365 7.133285 8.096361 7.989180 5.582588 6.191657 4.762058 4.328769 0.000000 2.542816 2.107673 3.985187 4.557447 5.539419 4.654607 4.847312 2.142675 6.418487 5.677943 6.499251 1.105561 6.094061 4.278509 6.186119 4.734090 7.747209 7.197469 5.993850 7.121513 3.402827 2.565515 4.476395 3.088183 2.524744 7.287485 6.091359 0.000000 2.669612 2.171466 4.016122 5.008010 5.822914 5.555553 4.824018 2.178808 6.942462 6.715662 7.355022 1.119935 5.935714 5.376289 6.221121 4.565075 8.711078 7.180960 5.805707 7.010602 2.729208 2.871690 4.104125 2.518993 3.098511 7.696328 7.328563 1.790735 0.000000 4.228567 6.719643 2.972348 2.919492 2.199615 4.266380 3.659993 4.457196 3.288391 4.889974 4.530709 5.940278 1.106305 5.397546 3.604826 4.892235 5.798092 4.799893 5.830654 5.798604 6.642042 8.151904 2.254949 3.927581 4.532082 3.493907 5.968646 6.497657 6.172120 0.000000 5.144199 6.883057 4.097840 3.487779 2.170388 4.639385 5.108405 4.950771 2.584913 4.811533 3.998536 6.437309 1.103336 6.032438 5.085443 6.397335 4.968934 6.346863 7.440729 7.425819 6.716478 8.341018 3.526382 4.411988 4.674794 2.282112 5.885602 7.029483 6.891073 1.779807 0.000000 3.766103 5.309532 3.034706 2.955871 2.195994 4.294132 4.283780 3.397688 3.252583 4.887469 4.500418 4.824340 1.106929 5.452182 4.733278 5.365628 5.741026 6.060224 6.567512 6.869777 5.090378 6.781293 2.277140 2.696033 3.361849 3.437723 5.966897 5.535762 5.187201 1.781074 1.779840 0.000000 4.043811 6.341624 4.093674 3.481294 4.637367 2.172149 4.282514 4.776545 4.828762 2.612232 4.024425 5.397856 6.033237 1.103804 4.698367 4.786148 4.999028 5.505666 5.575112 5.905818 7.513365 6.977502 5.168432 5.693311 4.375427 5.903958 2.321232 4.744448 6.081888 6.349917 6.807365 6.331885 0.000000 3.492420 6.675339 3.180646 2.992712 4.295843 2.176687 2.813282 4.657948 4.851777 3.175082 4.430809 5.457202 5.479614 1.106330 3.080633 3.301585 5.657843 3.749124 3.926492 4.130949 7.674680 7.467941 4.257666 5.399985 4.595828 5.926539 3.329610 4.975295 5.873455 5.489366 6.365774 5.861792 1.786375 0.000000 2.375399 5.004596 2.804646 2.826848 4.203306 2.178618 3.099889 3.292218 4.886202 3.340174 4.569782 3.843979 5.319617 1.102395 3.994621 3.396865 5.857790 4.916696 4.439910 5.110075 6.121797 5.716812 3.880502 4.238042 3.226828 5.967168 3.590039 3.258700 4.385493 5.550434 6.269733 5.381716 1.798455 1.771286 0.000000 4.141577 7.678311 2.748304 2.691970 3.129850 3.283819 2.178754 5.180082 3.974005 4.097505 4.421314 6.500164 3.587008 3.847204 1.096495 3.435879 5.736701 2.176880 3.915250 3.442430 8.117633 8.882862 3.045857 5.247335 5.287748 4.688615 4.876694 6.591796 6.707058 3.033879 4.331434 4.327168 4.766870 3.373028 4.325033 0.000000 2.342058 5.460837 2.757873 4.113316 5.313803 4.546715 2.165832 3.650302 6.556200 5.960510 6.856922 3.985491 5.630895 3.973670 3.427777 1.093468 8.344115 3.917019 2.186096 3.448755 6.101283 6.218794 3.250710 4.041936 4.462009 7.476618 6.526746 3.902056 3.629519 5.336293 6.731934 5.466945 4.918786 3.725554 3.291828 4.331824 0.000000 7.090489 8.802427 6.417660 4.905099 4.624513 4.119960 7.047144 7.227919 3.426629 2.722992 2.180964 8.370760 5.931650 5.092272 6.787542 8.238897 1.104356 7.778891 9.069639 8.871971 9.526092 9.776333 6.978507 7.657866 6.352271 3.749314 2.512847 8.180261 9.271942 6.556629 5.909059 6.640845 4.827434 5.586035 5.984091 6.012188 8.647313 0.000000 6.879571 7.903198 6.379245 4.878958 4.356926 4.362081 7.349704 6.651535 3.084409 3.086112 2.177719 7.743388 5.505257 5.517189 7.347601 8.552572 1.107685 8.533530 9.588076 9.587593 8.496655 8.893286 6.788215 6.991075 5.651432 3.191567 3.192042 7.686798 8.722949 6.363318 5.368015 6.005028 5.354375 6.251361 6.170863 6.588950 8.791821 1.780632 0.000000 7.263213 8.873993 6.416172 4.906637 4.121725 4.626929 7.197669 7.236530 2.722629 3.427607 2.181174 8.534573 5.093338 5.931577 6.879899 8.525653 1.104437 7.970152 9.425332 9.186665 9.332849 10.016010 6.701125 7.410870 6.382630 2.513710 3.749064 8.575557 9.394969 5.772165 4.770980 5.855060 5.956432 6.413499 6.722988 5.949778 8.959642 1.788003 1.781070 0.000000 5.864396 9.591435 4.728144 5.040990 5.631593 5.331725 3.448243 7.155111 6.393846 6.142170 6.651922 8.249358 5.957595 5.328773 2.175553 3.919746 7.824030 1.096137 3.437451 2.180493 10.084333 10.655986 5.038979 7.270490 7.451380 7.065463 6.656734 8.213795 8.231693 5.189779 6.651905 6.635981 6.117747 4.420638 5.773488 2.501925 5.013104 7.863205 8.767035 8.008650 0.000000 4.771501 7.933632 4.742532 5.931712 7.094752 6.193146 3.445082 6.146478 8.262446 7.518066 8.476580 6.459899 7.388012 5.416443 3.915145 2.175526 9.903689 3.436840 1.096285 2.178982 8.554616 8.564209 5.178955 6.466287 6.897402 9.170287 7.945889 6.263176 5.999133 6.815350 8.432675 7.446875 6.230083 4.687854 5.040665 5.011492 2.516745 10.028147 10.531187 10.450853 4.346124 0.000000 6.110294 9.706414 5.473466 6.287276 7.222964 6.506831 3.941696 7.540090 8.204833 7.598228 8.401099 8.244568 7.520878 5.979055 3.444652 3.447577 9.695180 2.182653 2.183161 1.095981 10.276135 10.535190 5.858468 7.759242 8.094943 9.011407 8.007036 8.093801 7.964504 6.763582 8.406017 7.914062 6.748998 4.989538 6.064286 4.348342 4.357288 9.705906 10.527464 10.062728 2.515635 2.514650 0.000000 4.147781 2.131527 4.899378 5.333589 5.404581 6.163752 6.241768 2.768658 6.272196 6.915222 6.986649 2.739613 5.116846 6.683418 7.387981 6.592260 8.120493 8.627767 7.958373 8.884635 1.103428 3.402122 4.532041 2.259220 3.018587 6.648010 7.703795 3.767657 3.058198 5.705857 5.695477 4.090378 7.349186 7.405449 5.997320 7.454411 5.969207 8.956080 7.910319 8.600522 9.523351 8.423677 9.932705 0.000000 4.721524 2.176956 5.769085 6.519769 6.853774 7.268138 6.868389 3.583663 7.841015 8.189387 8.471325 2.800629 6.587799 7.467108 8.159227 6.849810 9.672136 9.245139 8.114511 9.231512 1.120890 2.805534 5.470848 3.283654 4.156928 8.316782 8.896712 3.752330 2.588664 6.999485 7.280488 5.569031 8.125486 8.106440 6.590596 8.441563 6.016415 10.427404 9.481150 10.228712 10.231648 8.353207 10.207775 1.800052 0.000000 5.443221 2.118328 6.422088 6.782586 6.929826 7.385354 7.733042 4.049558 7.639920 8.036914 8.173355 3.417141 6.794603 7.744302 8.952472 7.941620 9.167252 10.170411 9.293977 10.329009 1.104590 2.648206 6.203113 3.873085 4.150672 8.013273 8.679168 4.214854 3.756301 7.450547 7.313111 5.798814 8.241173 8.563064 6.972860 9.061152 7.182563 9.961956 8.783071 9.729864 11.105341 9.643439 11.360840 1.781803 1.800473 0.000000 5.745941 2.120438 7.026478 7.348155 7.850081 7.537266 8.176309 4.593477 8.471721 8.176903 8.635522 3.405108 8.127639 7.493577 9.486348 8.164756 9.572493 10.612575 9.449353 10.602028 2.669725 1.105002 7.169183 4.974618 4.607141 9.053014 8.554442 3.585267 3.869131 8.783816 8.782154 7.286465 7.745518 8.366323 6.612936 9.724702 7.280872 10.166105 9.127915 10.344000 11.605776 9.653515 11.586939 3.650051 3.138741 2.392656 0.000000 5.148073 2.181672 6.555156 7.222674 7.935185 7.492526 7.466000 4.290863 8.795671 8.395993 9.022183 2.806951 8.147128 7.225406 8.857015 7.177093 10.154199 9.833102 8.351624 9.614758 2.793935 1.120371 6.704002 4.688329 4.703736 9.484409 8.813452 2.956631 2.779261 8.600615 8.958003 7.305289 7.610093 7.923688 6.208347 9.281737 6.181957 10.699342 9.888348 10.934725 10.884884 8.399758 10.530511 3.827077 2.692453 3.083109 1.798657 0.000000 4.798341 2.121768 6.187022 6.539608 7.320765 6.504621 7.152861 3.989826 7.977172 7.239317 7.954362 2.679804 7.846772 6.170660 8.472727 7.022754 8.965310 9.503974 8.236011 9.404927 3.398469 1.104394 6.575271 4.715340 4.040974 8.733865 7.497595 2.315191 3.238210 8.419782 8.637618 7.161510 6.347834 7.000014 5.230096 8.808265 6.132194 9.409408 8.637316 9.840977 10.511017 8.394862 10.349884 4.230463 3.822043 3.644965 1.787400 1.800136 0.000000 C20H27NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:17,13,14,21,22,20,18,19,15,16,12,8,9,10,11,5,6,7,4,3,2,1/E:(2,3)(4,5)(7,8)(9,10)(13,14)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:49ONCC3C3C3C3CC3C3C3CCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s1;s5;s6;s9s10;s2s8;s5;s6;s7;s7;s11;s15;s16;s18s19;s2;s2;s3;s8;s8;s9;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2664349 0.2054315 0.1393195 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= 17391 NPrTT= 87279 LenC2= 15250 LenP2D= 47110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.19D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 261 263 263 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -906.654590130512 -906.796468241614 -0.141878111102 -907.027551650584 -0.231083408970 -907.027381392920 0.000170257664 -907.039643303528 -0.012261910607 -907.040273267593 -0.000629964065 -907.040303056633 -0.000029789040 -907.040310127398 -0.000007070766 -907.040523257083 -0.000213129685 -907.040523586645 -0.000000329561 -907.040523597236 -0.000000010591 -907.040523812970 -0.000000215734 -907.040523822225 -0.000000009255 -907.040523822525 -0.000000000301 -907.040523822658 -0.000000000133 -907.040523822625 0.000000000033 -907.040523823 16 9.022246098353e+02 -5.668526999137e+03 2.079037591316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134206. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.13D+02 6.58D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 7.66D+01 1.96D+00. 147 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 2.72D-01 5.11D-02. 147 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 5.16D-05 5.59D-04. 76 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 9.23D-09 6.88D-06. 4 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 5.82D-13 5.60D-08. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 6.65D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 671 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.698 0.291 263.074 -1.710 11.822 189.074 354.150 17.226 454.554 -2.772 37.509 349.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5703.500S 2017-05-10T15:39:09.000+02:00 -18.75866 -13.98797 -9.95199 -9.93331 -9.91441 -9.91078 -9.90862 -9.90814 -9.90788 -9.90775 -9.90664 -9.90091 -9.89954 -9.89865 -9.89830 -9.89664 -9.89274 -9.89224 -9.89099 -9.88874 -9.88802 -9.87095 -0.92747 -0.83271 -0.77939 -0.76773 -0.71625 -0.70191 -0.68825 -0.66699 -0.66257 -0.63398 -0.62930 -0.62714 -0.60395 -0.58895 -0.56166 -0.53606 -0.52180 -0.51359 -0.51137 -0.49582 -0.45646 -0.44615 -0.44258 -0.42358 -0.41809 -0.40466 -0.40082 -0.39183 -0.38855 -0.37878 -0.37810 -0.37623 -0.36716 -0.36484 -0.36271 -0.35724 -0.35211 -0.35161 -0.34767 -0.34269 -0.33790 -0.33053 -0.32076 -0.31597 -0.31412 -0.31239 -0.30429 -0.29505 -0.29275 -0.28911 -0.28704 -0.28182 -0.26051 -0.21923 -0.21546 -0.20592 -0.20187 -0.19920 -0.15825 -0.03538 -0.03124 -0.03065 -0.02358 0.05261 0.07191 0.07969 0.09241 0.09510 0.09978 0.10316 0.10632 0.10803 0.11181 0.12146 0.12676 0.12970 0.13385 0.13689 0.13782 0.14559 0.14762 0.15164 0.15609 0.15969 0.15989 0.16448 0.16715 0.16885 0.17205 0.17572 0.17816 0.18039 0.18575 0.18624 0.19117 0.19716 0.20003 0.20963 0.21459 0.22157 0.22688 0.23173 0.23402 0.23858 0.24506 0.25189 0.25510 0.25868 0.26055 0.26289 0.27132 0.27500 0.28071 0.28542 0.28953 0.29296 0.30096 0.30299 0.31090 0.31724 0.33050 0.33376 0.33952 0.34507 0.34849 0.35223 0.35643 0.36111 0.37000 0.37259 0.37317 0.37571 0.38115 0.38632 0.39040 0.39397 0.39868 0.40868 0.41466 0.41989 0.42250 0.42487 0.43162 0.43889 0.44289 0.45345 0.46228 0.46621 0.47120 0.47375 0.47665 0.49444 0.50865 0.51360 0.52045 0.53320 0.53980 0.55072 0.56430 0.58364 0.58885 0.60159 0.62031 0.62273 0.62996 0.64407 0.65381 0.66048 0.66523 0.67473 0.71697 0.74347 0.75874 0.77034 0.77994 0.80062 0.81395 0.84050 0.85663 0.87527 0.89449 0.89750 0.90623 0.91090 0.92108 0.92389 0.93587 0.94447 0.96060 0.96747 0.98584 0.99545 1.01386 1.02229 1.03782 1.04092 1.05479 1.05622 1.06374 1.06945 1.07600 1.08521 1.09371 1.10409 1.11006 1.12496 1.12966 1.13493 1.14970 1.16119 1.17213 1.19679 1.20074 1.20416 1.21668 1.24306 1.25417 1.28136 1.29618 1.30173 1.32019 1.33648 1.36063 1.38584 1.41041 1.43889 1.48407 1.49973 1.52105 1.84974 22.31380 22.39694 22.50774 22.55563 22.56470 22.56671 22.57349 22.59507 22.62779 22.63468 22.64204 22.65168 22.65675 22.67414 22.69712 22.69932 22.72691 22.75457 22.78939 22.83796 31.52018 41.58493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.297917 -0.087506 -0.291602 0.234424 0.303301 0.344181 0.366557 -0.250627 -0.621188 -0.623441 0.478818 -0.370388 -0.866416 -0.854613 -0.398096 -0.423327 -0.815900 -0.231579 -0.221339 -0.250459 -0.615654 -0.610821 0.232625 0.181106 0.225769 0.234491 0.235436 0.223112 0.188404 0.235690 0.235677 0.231409 0.216091 0.252110 0.264684 0.249845 0.274391 0.224697 0.234778 0.222788 0.223156 0.222176 0.224961 0.225658 0.187078 0.221700 0.220652 0.187095 0.228011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.297917 -0.087506 -0.058977 0.234424 0.303301 0.344181 0.366557 0.156248 -0.386697 -0.388005 0.478818 0.041128 -0.163639 -0.121728 -0.148250 -0.148935 -0.133637 -0.008423 0.000837 -0.025498 0.018782 0.024936 0.00000 -3.22816053e-01 2.66161293e-01 3.69129453e-01 2.22698357e+02 2.90772945e-01 2.63073651e+02 -1.70966214e+00 1.18221686e+01 1.89073987e+02 -24.5661 -5.9913 -5.5738 -0.0009 -0.0007 -0.0001 3.5531 8.7827 24.0167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.4729 8.0074 23.9576 33.7662 41.5367 47.0096 55.9408 88.2379 90.8303 112.3606 150.7099 154.4599 177.7889 193.6383 203.4940 208.8758 215.0725 224.7732 229.7213 237.4504 265.9811 276.7494 305.1800 326.4681 345.9309 366.6477 403.9282 424.8835 443.3224 464.6451 490.5071 507.2553 524.3634 526.7380 547.1737 567.6288 598.5986 616.2626 642.7251 702.9560 729.2897 755.3148 798.5028 814.3162 821.2840 858.0448 862.3426 871.1583 895.3673 923.5542 926.9843 949.9538 959.1571 985.8062 989.5868 998.8100 1014.8984 1019.7848 1020.3679 1028.3441 1030.6199 1033.9052 1040.1601 1043.7298 1047.1530 1052.9946 1071.3129 1082.0402 1087.2337 1095.8411 1138.0870 1140.8991 1169.9772 1173.9798 1184.0296 1196.8375 1215.9973 1231.3786 1250.1716 1265.5966 1282.1980 1285.6845 1297.4950 1312.2799 1321.4244 1337.0858 1371.5206 1380.7785 1389.5036 1396.1397 1398.2755 1399.5411 1414.8860 1418.5104 1434.1841 1442.7483 1444.7885 1461.3347 1463.9415 1464.5352 1472.5579 1474.3554 1475.2612 1476.2094 1478.3030 1480.9168 1484.4766 1486.9785 1493.3679 1497.7681 1585.7136 1590.8374 1613.0710 1618.3601 2843.2619 2850.3427 2868.1637 2930.4207 2945.5514 2970.8058 2973.5271 2983.0567 3013.1711 3018.9997 3028.5046 3042.5216 3045.9339 3054.4972 3064.9973 3078.2330 3078.4036 3083.1498 3085.2020 3096.0991 3110.1091 3114.4399 3118.4806 3126.6296 3139.5972 3156.7245 3172.2686 1.0139 2.6049 3.7935 3.7545 3.9040 3.8401 4.1440 2.9288 1.9797 3.3040 1.5921 1.7544 1.6129 1.7157 2.6739 2.4986 1.6925 2.5607 2.9354 1.2180 3.6741 2.6336 3.2425 2.8035 2.4663 4.1618 2.8721 2.4575 3.4385 3.4823 2.8949 4.2294 3.8612 3.6767 4.1474 4.1843 3.5934 6.4194 4.8941 2.5481 1.6182 3.7229 2.5423 1.7573 2.0970 1.9431 1.2462 1.8578 1.3110 2.3715 3.1235 2.0380 3.5576 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6.6010 59.3800 49.0833 8.0634 103.3237 12.6079 8.8248 22.1505 7.3045 42.4383 7.7356 5.5667 11.2473 3.8928 5.4319 3.5999 0.4665 3.4034 6.1664 2.4991 1.1520 6.7567 2.7631 14.3815 16.6987 9.1431 2.8803 0.9682 1.8268 4.4224 3.7922 1.5206 3.4800 11.8238 24.9335 2.1781 1.7177 1.4488 10.0795 2.8072 8.3429 16.0424 4.6337 2.9393 10.2916 4.5725 13.7592 19.8622 7.5189 30.0675 16.5070 21.2153 13.3516 27.7972 13.2034 0.9566 8.7488 37.4585 71.0203 87.7565 200.2248 44.8501 26.4157 41.6741 37.7548 24.3890 27.2963 43.9840 40.8749 34.7174 19.2825 22.9916 23.1105 27.8499 28.5230 17.3758 53.7886 4.5033 31.5848 20.3483 2.6272 4.0744 34.3061 33.2737 11.5373 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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