Gaussian 09 GINC-KIMIK2066 CBGUSER 000104103 EM64L-G09RevD.01 29-Jul-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 483.18484159999974 1 1 AuxInfo=1/0/N:25,26,27,20,23,19,28,24,29,21,30,22,8,9,6,7,10,11,2,3,12,13,14,4,5,18,17,15,16,1/E:(1,2,3)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(28,29)/CRV:27.4,28.1,29.1/rA:46SFFFFFFFFFFFFFO1O1N4NCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;;s1;s17;s19;s2s3;s1s4s5s21;s18s20;s6s7s21;s17;s17;s17;s8s9s24;s10s11s28;s12s13s14s29;s19;s19;s20;s20;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20981.inp" -scrdir="/scratch/" chk=000104103.chk nprocshared=4 mem=3GB #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 000104103 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 32 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 18 18 19 19 19 20 20 20 21 21 23 23 24 25 25 25 26 26 26 27 27 27 28 29 15 16 18 22 21 21 22 22 24 24 28 28 29 29 30 30 30 19 25 26 27 23 46 20 31 32 23 33 34 22 24 35 36 28 37 38 39 40 41 42 43 44 45 29 30 1.4503 1.4497 1.71 1.7888 1.3655 1.3641 1.365 1.3583 1.3656 1.3571 1.3564 1.3585 1.3577 1.358 1.351 1.3497 1.3499 1.4836 1.5351 1.5352 1.5351 1.4738 1.0286 1.5234 1.0962 1.0966 1.5246 1.0934 1.0947 1.521 1.523 1.0949 1.0951 1.523 1.0938 1.0926 1.0949 1.0939 1.0948 1.0924 1.0939 1.0939 1.094 1.522 1.5088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 18 19 19 19 25 25 26 1 1 23 17 17 17 20 20 31 19 19 19 23 23 33 2 2 2 3 3 22 1 1 1 4 4 5 18 18 18 20 20 35 6 6 6 7 7 21 17 17 17 37 37 38 17 17 17 40 40 41 17 17 17 43 43 44 8 8 8 9 9 24 10 10 10 11 11 28 12 12 12 13 13 14 1 1 1 1 1 1 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 16 18 22 18 22 22 25 26 27 26 27 27 23 46 46 20 31 32 31 32 32 23 33 34 33 34 34 3 22 24 22 24 24 4 5 21 5 21 21 20 35 36 35 36 36 7 21 28 21 28 28 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 9 24 29 24 29 29 11 28 30 28 30 30 13 14 29 14 29 29 120.7766 107.9072 108.1402 109.0081 108.6697 100.4329 110.8235 110.8098 110.8297 108.0895 108.0876 108.088 119.2628 116.2344 113.439 109.0433 107.8604 108.3333 111.6933 111.2847 108.5105 112.2653 112.2539 111.4797 106.1586 106.623 107.7055 105.4405 107.3212 107.8399 108.2075 107.637 119.5547 109.0185 110.2936 114.6036 105.6557 107.2528 109.5897 110.3873 109.0755 110.3524 109.5986 108.9857 108.4098 105.7345 106.7953 108.0942 109.6656 109.4106 116.5614 108.4683 110.1034 107.9992 111.6187 110.0441 108.5416 108.4674 107.9998 110.1819 110.048 111.5261 108.5552 108.0545 108.0835 108.8485 110.6268 110.5861 110.5535 106.675 109.8076 108.4338 109.054 108.9407 113.6904 106.6632 109.5596 108.4872 109.3992 108.5644 113.9106 107.6689 107.6903 110.6031 107.8803 111.4306 111.3991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 15 15 16 16 22 22 15 15 15 16 16 16 18 18 18 25 25 25 26 26 26 27 27 27 19 19 19 26 26 26 27 27 27 19 19 19 25 25 25 27 27 27 19 19 19 25 25 25 26 26 26 1 1 1 46 46 46 17 17 17 31 31 31 32 32 32 19 19 19 33 33 33 34 34 34 2 2 2 3 3 3 24 24 24 2 2 2 3 3 3 22 22 22 6 6 6 7 7 7 21 21 21 8 8 8 9 9 9 24 24 24 10 10 10 11 11 11 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 23 46 23 46 23 46 4 5 21 4 5 21 4 5 21 20 31 32 20 31 32 20 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 20 35 36 20 35 36 23 33 34 23 33 34 23 33 34 18 35 36 18 35 36 18 35 36 1 4 5 1 4 5 1 4 5 6 7 28 6 7 28 6 7 28 8 9 29 8 9 29 8 9 29 10 11 30 10 11 30 10 11 30 12 13 14 12 13 14 12 13 14 166.7558 25.0861 -60.3951 157.9352 53.6649 -88.0048 -73.108 171.3109 47.0824 154.1214 38.5403 -85.6882 39.8043 -75.7768 159.9947 -58.4135 63.0572 -179.6741 61.5822 -176.9471 -59.6783 -178.4199 -56.9492 60.3195 -49.4778 72.9256 -168.7171 -171.085 -48.6817 69.6756 72.1528 -165.4438 -47.0865 49.5866 168.8305 -72.7509 171.2023 -69.5538 48.8648 -72.0358 47.2081 165.6267 -59.6702 60.0798 -179.8063 178.7031 -61.5469 58.5669 61.9399 -178.31 -58.1962 150.4799 -89.0458 29.9461 -66.8457 53.6287 172.6206 -178.0277 -58.5258 62.4144 62.8614 -177.6366 -56.6965 -58.5828 60.9191 -178.1407 -59.3627 -179.523 61.986 177.6343 57.4739 -61.017 62.9924 -57.168 -175.659 -178.0883 -56.923 57.3104 -64.7496 56.4157 170.6491 58.8356 -179.9991 -65.7658 58.078 172.1995 -62.8252 -55.2379 58.8837 -176.1411 -179.0994 -64.9779 59.9974 -178.5419 -61.9865 59.7861 66.7743 -176.6703 -54.8978 -58.33 58.2253 179.9979 179.2759 -64.1257 57.5657 63.5441 -179.8575 -58.1661 -58.2913 58.307 179.9984 57.4295 177.1586 -62.3059 -58.1163 61.6127 -177.8517 179.7314 -60.5396 59.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 276 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 46 46 46 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= 23436 NPrTT= 120972 LenC2= 17505 LenP2D= 51969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.49D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00232 0.00260 0.00305 0.00390 0.00463 0.00476 0.00480 0.00530 0.00553 0.00581 0.00662 0.00964 0.01149 0.01517 0.03494 0.03950 0.04656 0.04683 0.04796 0.04895 0.04953 0.05056 0.05129 0.05223 0.05322 0.05361 0.05562 0.05733 0.05739 0.05762 0.05794 0.05806 0.05816 0.05994 0.06776 0.07050 0.07190 0.07317 0.07618 0.08064 0.08126 0.08840 0.08938 0.09029 0.09401 0.09419 0.11745 0.11861 0.12539 0.12701 0.13018 0.13565 0.13749 0.14026 0.14260 0.14468 0.14686 0.14708 0.15881 0.15992 0.15998 0.16002 0.16004 0.16009 0.16025 0.16032 0.16080 0.16431 0.17376 0.19217 0.19627 0.19821 0.20013 0.20215 0.22203 0.22352 0.23587 0.23860 0.24286 0.24959 0.25060 0.25179 0.25297 0.25792 0.27383 0.28685 0.28801 0.28972 0.29154 0.29469 0.29538 0.30201 0.30567 0.30977 0.31114 0.33131 0.33922 0.34037 0.34167 0.34249 0.34260 0.34270 0.34304 0.34352 0.34360 0.34369 0.34375 0.34382 0.34448 0.34471 0.34547 0.34914 0.34986 0.38696 0.42906 0.45108 0.50373 0.51568 0.51810 0.52357 0.52458 0.52828 0.53078 0.53294 0.53582 0.53794 0.54631 0.54983 0.56156 0.69970 0.95227 RFO step: Lambda=-1.12717227D-07. 1 2 0.00097286 0.00000062 0.00000040 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.03808 3.06384 3.41450 4.06015 2.67631 2.67280 2.64618 2.63502 2.65999 2.67999 2.67826 2.66581 2.65760 2.67048 2.63161 2.64279 2.64967 2.93370 2.88657 2.88445 2.89430 2.79182 1.94325 2.90239 2.08366 2.08496 2.93990 2.09025 2.08807 2.93588 2.98743 2.08706 2.09086 2.98142 2.07985 2.07676 2.08037 2.07991 2.08043 2.07698 2.07943 2.07959 2.08005 2.97981 2.98041 2.16605 1.87043 1.92454 1.81387 1.86406 1.78593 1.93589 1.93798 1.87441 1.91429 1.89868 1.90150 2.07343 1.96024 2.09275 2.02030 1.84634 1.85440 1.91952 1.93724 1.87881 1.91758 1.95252 1.94775 1.86800 1.88639 1.88864 1.87559 1.89555 1.90518 1.85417 1.85963 2.06488 1.78047 1.82506 2.04926 1.90093 1.91579 1.97806 1.94803 1.90863 1.91516 1.90699 1.91070 1.87276 1.89496 1.85311 1.89562 1.86123 1.89224 2.06131 1.90220 1.91397 1.89932 1.91838 1.91842 1.91139 1.90297 1.90073 1.91311 1.91693 1.91909 1.91088 1.90357 1.90300 1.90584 1.91121 1.92012 1.91990 1.88044 1.88288 1.89370 1.90652 1.89664 2.00021 1.89657 1.89625 1.88997 1.90043 1.87800 2.00041 1.89265 1.89847 1.91216 1.89643 1.93600 1.92738 -2.84464 0.86936 -0.52437 -3.09356 1.41367 -1.15551 -1.34608 2.95725 0.74817 2.53932 0.55947 -1.64962 0.63927 -1.34059 2.73352 -1.09072 1.03946 3.03333 1.04259 -3.11042 -1.11655 3.11983 -1.03318 0.96069 -0.95671 1.14403 -3.04871 -3.10374 -1.00300 1.08744 1.10122 -3.08122 -0.99078 0.94728 3.03875 -1.15427 3.09309 -1.09863 0.99153 -1.11361 0.97786 3.06802 -1.05620 1.03005 3.12821 3.13054 -1.06640 1.03176 1.04433 3.13057 -1.05445 1.90962 -2.26141 -0.21164 -1.84833 0.26382 2.31359 3.09383 -1.11721 1.00173 1.00309 3.07523 -1.08901 -1.07413 0.99800 3.11695 -1.08420 3.08588 1.03964 3.07554 0.96243 -1.08381 1.04487 -1.06824 -3.11448 -3.03007 -1.00864 1.12096 -1.01717 1.00426 3.13387 1.07011 3.09154 -1.06204 1.02351 3.04193 -1.10780 -0.99695 1.02148 -3.12825 -3.08139 -1.06297 1.07049 2.77076 -1.47296 0.65959 0.71479 2.75426 -1.39638 -1.40286 0.63661 2.76915 2.79289 -1.42744 0.67656 0.75282 2.81568 -1.36351 -1.38509 0.67777 2.78177 0.78505 2.87395 -1.30567 -1.26201 0.82689 2.93045 2.90482 -1.28946 0.81410 0.00001 0.00003 0.00009 -0.00009 0.00003 -0.00001 0.00007 0.00003 0.00001 -0.00002 0.00002 0.00004 0.00004 0.00003 0.00004 0.00001 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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0.00018 0.00019 0.00020 0.00018 0.00019 0.00013 0.00012 0.00015 0.00013 0.00012 0.00015 0.00013 0.00012 0.00015 -0.00008 -0.00020 -0.00012 -0.00054 -0.00067 -0.00059 0.00024 0.00022 0.00022 0.00023 0.00022 0.00021 0.00024 0.00022 0.00022 0.00020 0.00027 0.00028 0.00018 0.00026 0.00026 0.00019 0.00026 0.00026 0.00025 0.00028 0.00022 0.00024 0.00026 0.00020 0.00024 0.00026 0.00020 -0.00002 0.00002 0.00008 -0.00002 0.00002 0.00008 -0.00002 0.00002 0.00008 -0.00001 -0.00002 0.00002 -0.00005 -0.00007 -0.00003 -0.00011 -0.00012 -0.00008 -0.00016 -0.00012 -0.00022 -0.00014 -0.00010 -0.00019 -0.00014 -0.00010 -0.00020 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00006 0.00009 0.00009 0.00004 0.00002 0.00006 0.00035 -0.00035 0.00002 0.00001 0.00012 0.00001 0.00002 -0.00005 0.00005 0.00006 0.00003 0.00007 0.00004 0.00002 -0.00005 0.00003 -0.00002 -0.00003 -0.00002 0.00008 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00014 0.00005 0.00005 0.00003 0.00011 -0.00011 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00017 -0.00025 -0.00019 0.00011 -0.00003 -0.00005 0.00002 -0.00003 -0.00003 -0.00005 -0.00012 0.00004 0.00009 0.00006 0.00000 -0.00003 0.00006 -0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00006 -0.00004 0.00006 -0.00003 -0.00012 0.00000 0.00010 0.00007 -0.00003 0.00002 0.00005 -0.00003 0.00001 -0.00007 0.00002 0.00003 0.00005 0.00003 -0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00008 0.00017 -0.00007 0.00000 -0.00002 -0.00012 -0.00008 -0.00007 0.00001 -0.00002 0.00027 -0.00009 -0.00006 -0.00008 0.00008 0.00015 0.00000 0.00062 0.00168 0.00050 0.00156 0.00060 0.00166 -0.00021 -0.00015 -0.00025 -0.00015 -0.00009 -0.00019 -0.00018 -0.00012 -0.00022 0.00001 0.00009 0.00001 0.00005 0.00013 0.00005 0.00000 0.00008 0.00000 0.00058 0.00057 0.00058 0.00054 0.00054 0.00055 0.00057 0.00056 0.00057 0.00030 0.00032 0.00032 0.00036 0.00037 0.00037 0.00035 0.00037 0.00037 0.00011 0.00014 0.00013 0.00009 0.00011 0.00010 0.00009 0.00011 0.00010 -0.00030 -0.00027 -0.00037 -0.00146 -0.00143 -0.00152 0.00042 0.00042 0.00035 0.00036 0.00036 0.00030 0.00041 0.00041 0.00035 -0.00086 -0.00076 -0.00083 -0.00074 -0.00064 -0.00071 -0.00081 -0.00071 -0.00078 -0.00021 -0.00023 -0.00029 -0.00024 -0.00026 -0.00033 -0.00024 -0.00026 -0.00032 0.00005 0.00010 0.00004 0.00007 0.00012 0.00006 0.00011 0.00016 0.00010 -0.00002 -0.00011 -0.00017 0.00001 -0.00008 -0.00014 0.00003 -0.00006 -0.00012 -0.00009 -0.00027 -0.00012 -0.00018 -0.00036 -0.00020 -0.00008 -0.00026 -0.00010 0.00039 0.00031 0.00051 0.00058 0.00050 0.00070 0.00040 0.00033 0.00053 -0.00004 0.00005 0.00046 -0.00061 -0.00003 0.00001 0.00012 0.00000 0.00002 -0.00009 0.00004 0.00004 -0.00002 0.00010 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00010 0.00005 0.00002 0.00001 0.00002 -0.00007 0.00003 -0.00002 0.00004 -0.00005 0.00000 0.00001 -0.00009 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00005 -0.00027 0.00018 0.00007 0.00008 0.00012 -0.00018 0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00005 -0.00030 -0.00029 -0.00026 0.00006 -0.00002 0.00000 0.00006 -0.00005 -0.00005 0.00003 -0.00012 -0.00001 0.00003 0.00006 0.00002 -0.00002 0.00002 -0.00001 -0.00007 0.00002 0.00006 0.00006 0.00002 -0.00001 -0.00009 -0.00010 0.00010 -0.00007 -0.00011 0.00008 0.00002 0.00008 0.00000 0.00004 0.00003 -0.00006 0.00005 -0.00001 -0.00004 0.00004 0.00006 0.00003 -0.00006 -0.00003 -0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00015 -0.00008 0.00007 -0.00007 -0.00008 -0.00005 -0.00003 -0.00004 -0.00005 0.00023 -0.00009 -0.00002 -0.00007 0.00005 0.00014 -0.00001 0.00146 0.00295 0.00130 0.00280 0.00139 0.00289 -0.00054 -0.00047 -0.00062 -0.00033 -0.00027 -0.00041 -0.00039 -0.00032 -0.00047 0.00022 0.00032 0.00025 0.00028 0.00038 0.00031 0.00021 0.00031 0.00024 0.00075 0.00074 0.00075 0.00069 0.00068 0.00069 0.00074 0.00072 0.00074 0.00049 0.00049 0.00050 0.00055 0.00055 0.00057 0.00055 0.00055 0.00057 0.00024 0.00026 0.00028 0.00022 0.00023 0.00025 0.00021 0.00023 0.00025 -0.00038 -0.00047 -0.00049 -0.00200 -0.00210 -0.00211 0.00065 0.00064 0.00057 0.00060 0.00058 0.00051 0.00065 0.00063 0.00057 -0.00066 -0.00049 -0.00056 -0.00056 -0.00038 -0.00045 -0.00063 -0.00045 -0.00052 0.00004 0.00005 -0.00007 -0.00001 0.00000 -0.00012 0.00000 0.00000 -0.00012 0.00003 0.00012 0.00012 0.00005 0.00014 0.00014 0.00009 0.00018 0.00018 -0.00003 -0.00013 -0.00016 -0.00004 -0.00015 -0.00017 -0.00008 -0.00018 -0.00020 -0.00025 -0.00039 -0.00033 -0.00032 -0.00046 -0.00040 -0.00022 -0.00036 -0.00030 0.00043 0.00035 0.00050 0.00056 0.00049 0.00064 0.00049 0.00042 0.00057 3.03804 3.06389 3.41496 4.05954 2.67629 2.67282 2.64630 2.63502 2.66000 2.67990 2.67829 2.66585 2.65759 2.67058 2.63162 2.64279 2.64963 2.93369 2.88655 2.88443 2.89430 2.79191 1.94330 2.90241 2.08367 2.08498 2.93983 2.09028 2.08805 2.93592 2.98738 2.08706 2.09087 2.98133 2.07986 2.07677 2.08037 2.07991 2.08043 2.07697 2.07943 2.07958 2.08005 2.97973 2.98037 2.16578 1.87062 1.92461 1.81395 1.86418 1.78575 1.93593 1.93799 1.87437 1.91431 1.89870 1.90145 2.07312 1.95994 2.09248 2.02036 1.84632 1.85439 1.91959 1.93719 1.87876 1.91761 1.95240 1.94774 1.86803 1.88644 1.88867 1.87557 1.89557 1.90517 1.85410 1.85964 2.06494 1.78053 1.82508 2.04925 1.90084 1.91569 1.97816 1.94796 1.90852 1.91524 1.90701 1.91078 1.87276 1.89500 1.85313 1.89555 1.86128 1.89223 2.06127 1.90224 1.91404 1.89935 1.91831 1.91839 1.91136 1.90294 1.90072 1.91308 1.91694 1.91910 1.91091 1.90352 1.90303 1.90583 1.91123 1.92013 1.91991 1.88040 1.88286 1.89385 1.90644 1.89671 2.00014 1.89649 1.89619 1.88994 1.90040 1.87795 2.00064 1.89256 1.89845 1.91209 1.89649 1.93613 1.92737 -2.84319 0.87231 -0.52307 -3.09076 1.41506 -1.15263 -1.34661 2.95679 0.74755 2.53899 0.55920 -1.65003 0.63888 -1.34091 2.73304 -1.09049 1.03979 3.03358 1.04287 -3.11004 -1.11624 3.12004 -1.03287 0.96093 -0.95596 1.14477 -3.04796 -3.10305 -1.00233 1.08814 1.10196 -3.08050 -0.99004 0.94777 3.03924 -1.15377 3.09364 -1.09808 0.99210 -1.11306 0.97841 3.06859 -1.05596 1.03031 3.12848 3.13075 -1.06617 1.03200 1.04454 3.13080 -1.05421 1.90924 -2.26188 -0.21213 -1.85033 0.26173 2.31148 3.09449 -1.11658 1.00230 1.00369 3.07581 -1.08850 -1.07348 0.99864 3.11752 -1.08486 3.08538 1.03908 3.07498 0.96204 -1.08426 1.04424 -1.06870 -3.11500 -3.03003 -1.00859 1.12089 -1.01718 1.00426 3.13374 1.07010 3.09154 -1.06216 1.02354 3.04205 -1.10767 -0.99690 1.02161 -3.12811 -3.08129 -1.06278 1.07068 2.77073 -1.47309 0.65943 0.71475 2.75411 -1.39655 -1.40294 0.63642 2.76895 2.79264 -1.42783 0.67623 0.75250 2.81521 -1.36391 -1.38531 0.67740 2.78147 0.78548 2.87431 -1.30517 -1.26145 0.82737 2.93109 2.90531 -1.28904 0.81467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000015 0.004766 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.021895e-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 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 18 18 19 19 19 20 20 20 21 21 23 23 24 25 25 25 26 26 26 27 27 27 28 29 15 16 18 22 21 21 22 22 24 24 28 28 29 29 30 30 30 19 25 26 27 23 46 20 31 32 23 33 34 22 24 35 36 28 37 38 39 40 41 42 43 44 45 29 30 1.6077 1.6213 1.8069 2.1485 1.4162 1.4144 1.4003 1.3944 1.4076 1.4182 1.4173 1.4107 1.4063 1.4132 1.3926 1.3985 1.4021 1.5524 1.5275 1.5264 1.5316 1.4774 1.0283 1.5359 1.1026 1.1033 1.5557 1.1061 1.105 1.5536 1.5809 1.1044 1.1064 1.5777 1.1006 1.099 1.1009 1.1006 1.1009 1.0991 1.1004 1.1005 1.1007 1.5768 1.5772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 15 15 15 16 16 18 19 19 19 25 25 26 1 1 23 17 17 17 20 20 31 19 19 19 23 23 33 2 2 2 3 3 22 1 1 1 4 4 5 18 18 18 20 20 35 6 6 6 7 7 21 17 17 17 37 37 38 17 17 17 40 40 41 17 17 17 43 43 44 8 8 8 9 9 24 10 10 10 11 11 28 12 12 12 13 13 14 1 1 1 1 1 1 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 16 18 22 18 22 22 25 26 27 26 27 27 23 46 46 20 31 32 31 32 32 23 33 34 33 34 34 3 22 24 22 24 24 4 5 21 5 21 21 20 35 36 35 36 36 7 21 28 21 28 28 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 9 24 29 24 29 29 11 28 30 28 30 30 13 14 29 14 29 29 124.1054 107.168 110.2681 103.9271 106.8028 102.3263 110.9186 111.0378 107.3955 109.6809 108.7864 108.9479 118.7986 112.3135 119.9056 115.7547 105.7874 106.2492 109.9806 110.9958 107.6478 109.8691 111.8712 111.5981 107.0288 108.0819 108.2114 107.4635 108.6069 109.1588 106.2361 106.5487 118.3091 102.0133 104.5682 117.414 108.9155 109.7666 113.3344 111.6141 109.3566 109.7304 109.2627 109.4752 107.3012 108.5729 106.1751 108.6108 106.6404 108.4173 118.1046 108.9882 109.6626 108.8231 109.915 109.9176 109.5148 109.032 108.9036 109.6129 109.8318 109.9558 109.4856 109.0666 109.034 109.1968 109.5041 110.015 110.0019 107.7415 107.8812 108.5011 109.2357 108.6695 114.6033 108.6655 108.6469 108.2875 108.8867 107.6017 114.615 108.4408 108.7742 109.5588 108.6575 110.9243 110.4308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 15 15 16 16 22 22 15 15 15 16 16 16 18 18 18 25 25 25 26 26 26 27 27 27 19 19 19 26 26 26 27 27 27 19 19 19 25 25 25 27 27 27 19 19 19 25 25 25 26 26 26 1 1 1 46 46 46 17 17 17 31 31 31 32 32 32 19 19 19 33 33 33 34 34 34 2 2 2 3 3 3 24 24 24 2 2 2 3 3 3 22 22 22 6 6 6 7 7 7 21 21 21 8 8 8 9 9 9 24 24 24 10 10 10 11 11 11 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 23 46 23 46 23 46 4 5 21 4 5 21 4 5 21 20 31 32 20 31 32 20 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 20 35 36 20 35 36 23 33 34 23 33 34 23 33 34 18 35 36 18 35 36 18 35 36 1 4 5 1 4 5 1 4 5 6 7 28 6 7 28 6 7 28 8 9 29 8 9 29 8 9 29 10 11 30 10 11 30 10 11 30 12 13 14 12 13 14 12 13 -162.986 49.8106 -30.0444 -177.2479 80.9974 -66.2061 -77.1245 169.4382 42.8671 145.4924 32.0551 -94.516 36.6273 -76.81 156.6189 -62.4935 59.5568 173.797 59.7359 -178.2138 -63.9736 178.753 -59.1966 55.0436 -54.8153 65.5481 -174.678 -177.8314 -57.4679 62.3059 63.0953 -176.5412 -56.7674 54.2752 174.1076 -66.1349 177.2208 -62.9467 56.8108 -63.8054 56.0271 175.7846 -60.5157 59.0173 179.233 179.3665 -61.1005 59.1153 59.8355 179.3685 -60.4158 109.4132 -129.5691 -12.126 -105.9016 15.1161 132.5591 177.2636 -64.0116 57.395 57.4729 176.1978 -62.3956 -61.5434 57.1814 178.5881 -62.12 176.8077 59.5669 176.2153 55.143 -62.0978 59.8665 -61.2058 -178.4466 -173.6104 -57.7908 64.2265 -58.2795 57.54 179.5574 61.3127 177.1322 -60.8504 58.6426 174.2898 -63.472 -57.1209 58.5263 -179.2355 -176.5506 -60.9034 61.3348 158.7529 -84.3943 37.7918 40.9545 157.8072 -80.0067 -80.378 36.4748 158.6609 160.0209 -81.7862 38.7641 43.1335 161.3263 -78.1234 -79.3597 38.8331 159.3834 44.9802 164.6654 -74.8095 -72.3081 47.3771 167.9023 166.4339 -73.8809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 483.18484159999974 AuxInfo=1/0/N:25,26,27,20,23,19,28,24,29,21,30,22,8,9,6,7,10,11,2,3,12,13,14,4,5,18,17,15,16,1/E:(1,2,3)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(28,29)/CRV:27.4,28.1,29.1/rA:46SFFFFFFFFFFFFFO1O1N4NCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;;s1;s17;s19;s2s3;s1s4s5s21;s18s20;s6s7s21;s17;s17;s17;s8s9s24;s10s11s28;s12s13s14s29;s19;s19;s20;s20;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.965271 0.000000 3.126112 2.171883 0.000000 2.579588 2.642642 2.653571 0.000000 2.594261 2.685759 3.515845 2.169965 0.000000 4.563342 2.656740 2.625654 4.635183 4.258692 0.000000 3.009042 3.516348 2.707819 4.253823 3.702757 2.170653 0.000000 3.460929 3.490518 4.204545 4.198178 2.329759 3.523935 2.810901 0.000000 4.890429 2.658636 4.144182 4.625457 3.209278 2.735575 3.523204 2.177755 0.000000 5.975927 4.563239 5.034051 6.536551 5.351664 2.560343 3.316686 3.517247 2.769023 0.000000 4.863040 5.082565 5.068821 6.228329 4.867282 3.380697 2.534868 2.761766 3.522921 2.178290 0.000000 7.177723 6.551599 7.230539 8.125298 6.385821 5.088237 5.066768 4.106501 4.118192 2.708330 2.715967 0.000000 5.830065 5.732128 6.568645 6.782806 4.787505 5.074239 4.590386 2.600439 3.409816 3.519300 2.761134 2.180336 0.000000 6.780522 5.266276 6.534922 7.056901 5.268847 4.564189 5.062014 3.384859 2.610875 2.765403 3.520429 2.180759 2.182393 0.000000 1.450330 4.344847 2.765681 3.121107 3.787610 4.540579 3.010653 4.482019 5.621744 6.280296 5.269308 7.818360 6.788434 7.595499 0.000000 1.449743 4.604231 4.076468 3.744126 2.862213 4.735397 2.884603 2.809914 4.707020 5.509372 4.002738 6.224310 4.781872 6.095172 2.521307 0.000000 5.722704 9.018177 8.666445 6.795728 6.613810 10.156483 8.486198 7.722999 9.572100 11.023532 9.454893 11.185047 9.244418 10.838044 6.533585 5.664520 0.000000 1.710012 4.975982 4.355399 2.761745 3.162448 6.127702 4.714199 4.650414 6.111303 7.558693 6.423032 8.568644 6.961760 8.014649 2.559830 2.576970 4.323434 0.000000 4.268229 7.606761 7.249727 5.482232 5.217188 8.674713 7.016773 6.299821 8.147851 9.569146 8.046139 9.855286 7.959493 9.490798 5.172194 4.206004 1.483592 2.958065 0.000000 4.005975 6.761403 6.636997 4.481670 4.443641 8.240894 6.880983 6.008471 7.579792 9.353798 8.123634 9.872409 7.938848 9.186073 5.002934 4.300076 2.448796 2.462070 1.523386 0.000000 2.789005 1.365515 1.364053 2.325488 2.354485 2.320863 2.356319 2.958703 2.944791 4.325614 4.322600 6.262412 5.388219 5.382362 3.077933 3.441328 8.224728 4.071029 6.771643 6.130473 0.000000 1.788800 2.326935 2.338895 1.364966 1.358299 3.746460 3.066864 2.924333 3.668267 5.380891 4.891994 6.846638 5.524321 5.952787 2.630348 2.638532 6.764625 2.689195 5.332003 4.616267 1.520954 0.000000 2.749553 5.250298 5.216599 3.087396 2.958436 6.753184 5.526209 4.667910 6.123322 7.945133 6.876468 8.667176 6.822379 7.890098 3.909671 3.196213 3.820334 1.473793 2.530795 1.524552 4.625119 3.107096 0.000000 3.357386 2.336317 2.332167 3.751631 3.072573 1.365632 1.357075 2.357833 2.348620 2.899428 2.896741 4.902212 4.352157 4.348329 3.627299 3.426772 8.836757 4.923382 7.353788 6.960172 1.522990 2.630199 5.488109 0.000000 6.221894 9.438761 8.935380 6.988098 7.260389 10.739158 9.149540 8.659545 10.366930 11.896087 10.432032 12.325162 10.428594 11.886846 6.810796 6.484813 1.535109 4.640229 2.485326 2.889711 8.681447 7.220988 4.312623 9.481593 0.000000 6.597364 9.478729 9.457463 7.362648 6.942910 10.807972 9.280125 8.074427 9.847644 11.516432 10.036576 11.468049 9.403962 10.963156 7.601388 6.449106 1.535207 5.213353 2.485203 2.923541 8.849479 7.357192 4.308709 9.466572 2.485347 0.000000 6.445473 10.021695 9.508761 7.924401 7.618354 10.844725 8.991509 8.382598 10.381227 11.530577 9.763585 11.500391 9.647593 11.428808 7.139974 6.164456 1.535109 5.275821 2.485419 3.827028 9.099454 7.722004 5.015560 9.525724 2.485237 2.485323 0.000000 4.027901 2.967285 3.732255 4.461027 3.015241 2.340201 2.352675 1.356357 1.358484 2.354489 2.352387 3.717525 2.941688 2.936302 4.704752 3.645174 8.903381 5.441175 7.448022 7.091533 2.591053 3.245199 5.662067 1.523035 9.742040 9.331338 9.569993 0.000000 5.118961 4.356211 4.878321 5.926589 4.447569 2.890278 2.866073 2.337053 2.346123 1.357722 1.357994 2.352939 2.363590 2.363274 5.664250 4.447607 9.827043 6.620612 8.395901 8.245112 3.939939 4.660761 6.896566 2.549309 10.778659 10.269534 10.312305 1.522020 0.000000 6.129039 5.362010 6.217633 6.882749 5.089467 4.284882 4.277946 2.867171 2.883064 2.327906 2.329245 1.350984 1.349741 1.349895 6.886662 5.268596 10.209490 7.457991 8.851849 8.735172 5.131088 5.636077 7.481160 3.902957 11.297861 10.461727 10.661286 2.540606 1.508830 0.000000 3.878407 7.541620 6.877058 5.402619 5.363187 8.396945 6.621715 6.352534 8.217362 9.408330 7.822997 9.856934 8.107563 9.641509 4.531793 3.908791 2.097694 2.670003 1.096213 2.181042 6.569147 5.217226 2.828118 7.119966 2.717794 3.425292 2.666596 7.395329 8.298481 8.904991 0.000000 4.290365 7.551381 7.342197 5.716285 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-43.5466 24.4688 -45.6595 -2284.2203 -2337.1749 -722.7589 -54.3351 -7.5058 42.7875 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 0 483.18484159999974 AuxInfo=1/0/N:25,26,27,20,23,19,28,24,29,21,30,22,8,9,6,7,10,11,2,3,12,13,14,4,5,18,17,15,16,1/E:(1,2,3)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(28,29)/CRV:27.4,28.1,29.1/rA:46SFFFFFFFFFFFFFO1O1N4NCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;;s1;s17;s19;s2s3;s1s4s5s21;s18s20;s6s7s21;s17;s17;s17;s8s9s24;s10s11s28;s12s13s14s29;s19;s19;s20;s20;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.415384 0.000000 3.375162 2.282212 0.000000 2.798121 2.792541 2.743879 0.000000 2.840366 2.913537 3.635584 2.274005 0.000000 4.933890 2.770902 2.705637 4.801421 4.421837 0.000000 3.159373 3.642098 2.733536 4.286648 3.670114 2.294400 0.000000 3.877347 3.980715 4.446072 4.668612 2.783007 3.607593 2.635263 0.000000 5.071899 2.709255 4.244104 4.526005 2.977802 3.068374 3.620223 2.284112 0.000000 6.751572 4.379125 5.325616 6.670621 5.407654 2.835817 4.107431 3.616637 2.665215 0.000000 5.796060 5.038851 5.056806 6.642666 5.397387 2.822291 2.854230 3.041546 3.624787 2.290614 0.000000 7.924538 6.658719 7.456038 8.474949 6.715180 5.122825 5.470660 4.207004 4.291928 2.683215 2.926843 0.000000 6.331335 6.323784 6.773154 7.433139 5.516997 5.038224 4.409632 2.777749 4.031321 3.632312 2.721679 2.264338 0.000000 6.843478 5.578086 6.777395 7.084795 5.071154 5.013025 5.130494 2.993039 2.885118 2.979875 3.636180 2.272039 2.275183 0.000000 1.607680 4.892468 3.121070 3.494472 4.175858 4.968411 3.263619 4.911050 5.984565 7.239536 6.085834 8.600262 7.148756 7.862244 0.000000 1.621316 5.182762 4.512125 4.030989 3.080346 5.299349 3.250821 3.173703 4.967375 6.523655 5.337391 7.148049 5.265498 6.061695 2.852435 0.000000 5.113674 9.332945 8.472481 7.327961 6.857588 9.689936 7.529869 7.335940 9.210049 10.852234 9.466077 10.975558 8.793797 9.830168 5.763863 4.438007 0.000000 1.806875 5.441817 4.644459 3.015967 3.489039 6.551823 4.946396 5.246617 6.280996 8.299219 7.519054 9.431407 7.753623 8.079404 2.750332 2.702528 4.425633 0.000000 3.680949 7.807592 7.055519 5.810270 5.322417 8.323909 6.255434 6.022880 7.769203 9.540379 8.317072 9.883397 7.789144 8.629215 4.560011 3.077948 1.552448 2.998653 0.000000 3.827899 7.559598 7.034121 5.251105 5.012164 8.581951 6.749199 6.379688 7.774879 9.859363 8.947883 10.439251 8.469123 8.935696 4.864312 3.657523 2.615555 2.509210 1.535878 0.000000 3.178619 1.416244 1.414385 2.417848 2.464578 2.391721 2.407173 3.277101 2.915466 4.452390 4.425122 6.472797 5.756054 5.521166 3.581793 3.969115 8.189482 4.477377 6.703933 6.643906 0.000000 2.148540 2.413197 2.375485 1.400300 1.394390 3.838328 3.054256 3.305365 3.484688 5.544000 5.331414 7.180175 6.057434 5.874479 3.097419 3.042841 6.948852 3.088452 5.418153 5.181400 1.553601 0.000000 2.831835 6.083097 5.746226 3.753974 3.589274 7.358092 5.759452 5.378834 6.476798 8.695152 8.026274 9.551008 7.767831 7.966279 4.098472 3.014373 3.960537 1.477365 2.530494 1.555729 5.273282 3.754389 0.000000 3.723838 2.444277 2.402792 3.879217 3.161477 1.407605 1.418189 2.422998 2.438373 3.213691 2.845964 5.079362 4.434440 4.499478 4.082959 3.967914 8.393103 5.336953 6.999527 7.242544 1.580879 2.691155 6.035148 0.000000 5.669456 9.989956 8.912624 7.749462 7.701694 10.440817 8.307239 8.460100 10.222580 11.892895 10.490939 12.225118 10.088731 11.108999 6.016559 5.378753 1.527506 4.735152 2.537070 3.126109 8.837678 7.588735 4.509560 9.204238 0.000000 6.198046 10.156430 9.568511 8.163982 7.466428 10.672453 8.578663 7.963934 9.799977 11.560653 10.304076 11.478250 9.271389 10.177386 7.068381 5.376290 1.526383 5.380575 2.537964 3.101165 9.121161 7.800986 4.533893 9.319798 2.496712 0.000000 5.449742 9.677371 8.682950 7.986629 7.350778 9.595268 7.335898 7.272139 9.347146 10.654212 9.024123 10.550455 8.332741 9.685105 5.918637 4.537095 1.531597 5.241609 2.485479 3.906711 8.431926 7.389699 5.006327 8.368941 2.487149 2.488743 0.000000 4.451725 3.137093 3.870996 4.652983 3.146616 2.426512 2.431912 1.417272 1.410684 2.425350 2.434351 3.837343 3.192670 2.934652 5.208391 4.186694 8.542896 5.932933 7.175542 7.437002 2.708916 3.369024 6.277905 1.577701 9.561780 9.259499 8.490563 0.000000 5.790782 4.392585 5.028773 6.193685 4.701960 2.830722 3.223493 2.431752 2.429113 1.406344 1.413157 2.428437 2.453308 2.448953 6.377817 5.337814 9.573049 7.369191 8.318582 8.753873 4.074106 4.911183 7.707017 2.654634 10.662140 10.272207 9.314099 1.576845 0.000000 6.628687 5.646230 6.436579 7.218515 5.376505 4.401299 4.432344 2.838697 3.203795 2.420172 2.415042 1.392587 1.398506 1.402145 7.422606 5.834954 9.719443 8.080281 8.572685 9.072366 5.357980 5.904520 8.164405 4.039728 10.958766 10.226167 9.394295 2.654358 1.577166 0.000000 3.052804 7.403741 6.371757 5.442238 5.208721 7.742396 5.624339 5.844393 7.586446 9.206320 7.870397 9.717139 7.683691 8.631812 3.638169 2.697311 2.134788 2.623381 1.102627 2.175328 6.200511 5.033862 2.746722 6.491072 2.716067 3.455280 2.647886 6.877080 8.008624 8.430198 0.000000 3.684030 7.539855 6.987996 5.852443 4.939961 7.919725 5.855422 5.274923 7.142676 8.850947 7.632794 8.988799 6.850990 7.724590 4.769790 2.639045 2.141482 3.399447 1.103311 2.188728 6.456386 5.239051 2.795856 6.563572 3.457502 2.762455 2.619575 6.529694 7.583884 7.692270 1.780648 0.000000 4.708257 8.118202 7.845869 5.886009 5.405365 9.258021 7.489830 6.763496 8.114542 10.294306 9.494218 10.716502 8.733121 9.077697 5.880990 4.349585 2.937414 3.432052 2.201848 1.106114 7.311836 5.815244 2.156773 7.883645 3.591928 2.841201 4.294143 7.890922 9.186655 9.350758 3.107172 2.541533 0.000000 4.299466 8.075914 7.377954 5.562908 5.733152 9.180250 7.374507 7.282214 8.585433 10.673512 9.747505 11.395098 9.453534 9.926037 5.062408 4.439174 2.883063 2.740238 2.197552 1.104960 7.166397 5.712581 2.169866 7.896495 2.811049 3.463210 4.274007 8.252519 9.607501 10.028439 2.553865 3.114208 1.791191 0.000000 3.613848 6.205966 6.102256 3.733030 3.824221 7.846096 6.482801 6.004348 6.780761 9.168085 8.735584 10.153418 8.488001 8.427512 4.825200 3.997693 4.784502 2.117537 3.484893 2.184882 5.612672 4.062052 1.104425 6.565986 5.185602 5.167504 5.967458 6.795340 8.289063 8.762672 3.772328 3.786239 2.445550 2.501334 0.000000 2.787984 5.680788 5.616028 3.754477 2.923484 6.857345 5.287877 4.488697 5.663910 7.897305 7.288102 8.598519 6.807912 6.946861 4.298156 2.529944 4.243346 2.123788 2.762978 2.189122 4.902604 3.427998 1.106434 5.481007 5.100594 4.684796 5.094009 5.487917 6.875414 7.208386 3.078971 2.570572 2.496010 3.086079 1.780665 0.000000 5.194294 9.570084 8.287582 7.360282 7.517528 9.903321 7.776588 8.260092 9.990779 11.550962 10.086308 12.035442 9.960766 11.039578 5.278142 5.102161 2.153749 4.398325 2.720269 3.397781 8.363735 7.213659 4.526569 8.741464 1.100607 3.449121 2.734745 9.259530 10.353931 10.786814 2.436141 3.689344 4.130429 3.006417 5.266716 5.178733 0.000000 5.854787 10.015183 9.053321 7.598455 7.689288 10.750127 8.719866 8.780213 10.381552 12.238367 11.000337 12.693474 10.596778 11.420728 6.296533 5.732799 2.161183 4.616408 2.818104 2.823326 8.960252 7.612668 4.247736 9.491322 1.098976 2.711358 3.447298 9.853945 11.058660 11.382553 3.147830 3.815623 3.166534 2.228827 4.713868 4.978681 1.800857 0.000000 6.691563 11.042646 9.923989 8.841789 8.741986 11.379728 9.197940 9.346042 11.192277 12.778496 11.281983 12.972523 10.793552 11.928139 6.968113 6.307117 2.151824 5.829833 3.483765 4.149916 9.864286 8.647017 5.580303 10.156634 1.100884 2.739309 2.679048 10.483353 11.512436 11.742549 3.687709 4.269353 4.471257 3.841031 6.239849 6.122613 1.802447 1.796661 0.000000 6.138578 9.860096 9.454101 8.085106 7.092477 10.314875 8.264303 7.363032 9.231607 10.954863 9.749751 10.699788 8.490352 9.371551 7.170140 5.094756 2.153356 5.519798 2.718057 3.350551 8.865245 7.586008 4.559964 8.945526 3.449552 1.100643 2.743588 8.713633 9.652489 9.472148 3.706733 2.486977 2.953503 3.999478 5.226849 4.446851 4.280263 3.708878 3.749058 0.000000 7.148467 11.193491 10.521685 9.211459 8.531781 11.591339 9.442600 8.890128 10.800058 12.461675 11.100968 12.257135 10.018836 11.050764 7.902450 6.302094 2.151907 6.371945 3.484542 4.133942 10.119822 8.834767 5.601921 10.259214 2.745677 1.100917 2.676424 10.201308 11.143204 11.048579 4.266952 3.720319 3.890918 4.351099 6.227554 5.777154 3.751212 3.079424 2.527059 1.801557 0.000000 6.367010 10.187289 9.697090 8.022042 7.466476 10.979788 8.982158 8.319769 9.981810 11.929863 10.833039 11.996208 9.842797 10.541000 7.298593 5.737808 2.159647 5.272816 2.823619 2.802055 9.243786 7.829174 4.280545 9.609872 2.705017 1.099089 3.447674 9.574468 10.697936 10.699352 3.798331 3.216461 2.303590 3.002164 4.701526 4.567451 3.706487 2.453815 3.061702 1.801428 1.796457 0.000000 5.431114 9.419033 8.606665 7.961422 7.023336 9.239820 7.006252 6.649324 8.796042 10.032282 8.416801 9.724322 7.477599 8.868187 6.083570 4.244535 2.158180 5.434798 2.703067 4.147334 8.205452 7.215633 5.079362 7.995288 3.443738 2.711679 1.100388 7.934465 8.661969 8.597672 3.003790 2.362601 4.404469 4.755398 6.068777 4.925886 3.735849 4.287280 3.688653 2.503684 3.002224 3.735852 0.000000 4.976806 9.268590 8.062507 7.637654 7.183638 9.025532 6.744750 7.056009 9.114771 10.287209 8.561025 10.340312 8.185973 9.620705 5.185419 4.224929 2.157821 4.966090 2.689693 4.150203 7.957308 7.029791 5.048559 7.876397 2.719434 3.444348 1.100469 8.167210 8.974178 9.205423 2.377841 2.933981 4.775004 4.426937 6.066130 5.198186 2.503422 3.738577 3.024121 3.736833 3.692663 4.286407 1.797357 0.000000 6.522677 10.774421 9.736792 9.051768 8.443633 10.640484 8.366840 8.316878 10.421011 11.669657 9.977736 11.451380 9.218508 10.646829 6.904516 5.633328 2.160100 6.246111 3.451592 4.750075 9.520703 8.483921 5.979358 9.435256 2.705354 2.718646 1.100716 9.546520 10.314347 10.337595 3.652974 3.641350 5.030600 4.987925 6.885412 6.114957 3.082991 3.698788 2.427250 3.111404 2.438016 3.704814 1.803205 1.803127 0.000000 2.394399 5.430670 4.548712 2.774912 3.896949 6.770847 5.392358 5.929398 6.682680 8.724984 8.075294 10.084434 8.535802 8.735805 2.918434 3.614881 5.188650 1.028321 3.867728 3.187873 4.589695 3.279298 2.180579 5.674645 5.255135 6.150841 6.071214 6.435586 7.914375 8.749927 3.442350 4.383843 4.075693 3.113711 2.374498 2.953237 4.835879 5.009373 6.343935 6.388612 7.113509 5.934231 6.362633 5.739243 7.027603 0.000000 0.2116277 0.0767377 0.0646948 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= 308 309 309 309 310 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 23436 NPrTT= 120972 LenC2= 17427 LenP2D= 51191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.07D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 309 310 310 310 310 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2419.24604198511 -2418.56818335828 0.677858626832 -2419.77131253347 -1.203129175194 -2419.96863160030 -0.197319066824 -2420.08346202918 -0.114830428877 -2420.09938879386 -0.015926764680 -2420.10112220883 -0.001733414972 -2420.10156744999 -0.000445241160 -2420.10165010450 -0.000082654515 -2420.10148980252 0.000160301988 -2420.10148972027 0.000000082249 -2420.10149166003 -0.000001939768 -2420.10149323725 -0.000001577218 -2420.10149350389 -0.000000266643 -2420.10149351959 -0.000000015694 -2420.10149352091 -0.000000001316 -2420.10149352098 -0.000000000074 -2420.10149352106 -0.000000000084 -2420.10149352 18 2.414605926218e+03 -1.386805399789e+04 4.948787641355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369522 IEndB= 369522 NGot= 402653184 MDV= 402416243 LenX= 402416243 LenY= 402300202 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. -1.24312626e+01 -1.97124326e+00 -1.05733421e+00 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 16 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 7 7 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 -0.066952315 0.021338253 -0.059513451 0.016380236 0.007813692 -0.042004889 -0.005017321 0.032277747 0.027056553 -0.023031684 0.034929604 -0.011614493 -0.005425123 -0.031069525 -0.030769962 0.033665831 0.025437903 -0.002544770 -0.024770286 -0.008506032 0.042848498 -0.036956196 -0.030315104 0.002432204 0.019845526 0.013719635 -0.041581497 0.042401529 0.021964419 0.000812089 -0.020268236 -0.016530668 0.040806695 0.028163086 -0.018667650 0.026867202 -0.040203702 -0.026319694 -0.003703707 0.019248276 0.010082247 -0.041287703 0.013191970 0.120253808 0.117366682 0.033845405 -0.163595724 0.026320016 -0.034808349 -0.010059975 -0.003521789 -0.040155876 -0.000206927 -0.014754751 0.012701197 0.007807136 -0.004226052 0.011382647 0.008208037 -0.000210567 -0.001026744 -0.003191098 -0.000001274 0.042415027 0.016299799 -0.030596521 0.001099536 -0.001732332 0.002568229 0.004977056 -0.005171042 -0.008608876 -0.002623055 -0.006251331 0.002099557 -0.004288577 -0.001103520 0.005802899 0.005134059 0.004480507 -0.004705568 0.009791833 0.004403024 0.011072315 -0.003397816 0.002984424 -0.004828889 0.003773428 -0.004276722 -0.001678660 0.003548066 0.002888057 0.002694739 0.003407107 -0.003855456 0.000527472 -0.001441208 -0.003334723 -0.005321031 -0.005338355 0.004072781 0.000709522 0.000355317 0.000291046 -0.009780906 0.006079632 -0.003040174 0.001350835 0.000314226 0.003859620 0.002452078 0.001204661 0.002643849 -0.001319806 -0.003771634 -0.000624118 0.001315666 0.002491828 -0.003201479 -0.002057955 -0.003308615 -0.002541176 -0.000194262 0.001715604 0.000836960 -0.002806012 0.001992511 -0.004119883 0.001898847 0.000484009 0.000648485 0.004768372 -0.003245596 -0.001642208 0.000829115 0.006421087 0.002115527 0.005033807 0.163595724 0.027034828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2420.23656849517 -2420.23660484427 -0.000036349096 -2420.23660378311 0.000001061155 -2420.23660501434 -0.000001231233 -2420.23660510765 -0.000000093302 -2420.23660515218 -0.000000044535 -2420.23660516325 -0.000000011069 -2420.23660516354 -0.000000000294 -2420.23660516359 -0.000000000050 -2420.23660516353 0.000000000058 -2420.23660516 10 2.410723502018e+03 -1.355489585963e+04 4.795614540340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369522 IEndB= 369522 NGot= 402653184 MDV= 402416243 LenX= 402416243 LenY= 402300202 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. (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 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0.50666 0.22924 0.50869 0.22013 0.50650 0.22046 0.50621 0.21854 0.50694 0.23167 0.48031 0.15665 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 S F F F F F F F F F F F F F O O N N 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 1.015046 -0.108671 -0.108923 -0.113130 -0.098242 -0.108627 -0.118498 -0.133345 -0.116602 -0.110569 -0.125493 -0.108713 -0.125302 -0.125353 -0.455509 -0.510693 -0.121726 -0.583711 -0.301609 -0.371790 0.278260 0.133010 -0.395160 0.262442 -0.555309 -0.557090 -0.540190 0.206527 0.239709 0.385778 0.283806 0.281031 0.240023 0.233042 0.275165 0.273377 0.275282 0.267213 0.263923 0.272606 0.264104 0.271188 0.273044 0.275250 0.261388 0.363039 1.00000 -1.10114913e+01 -1.55059659e+00 -1.19123529e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -27.9884 -3.9412 -3.0278 28.4263 -2.4248 -161.5954 -174.5513 30.3082 4.0249 -9.2152 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0.000001422 -0.000001048 -0.000005703 0.000005523 -0.000000887 -0.000004974 0.000006349 -0.000000899 -0.000005343 0.000006391 0.000002466 0.000035544 0.000015142 -0.000022053 483.18484159999974 AuxInfo=1/0/N:25,26,27,20,23,19,28,24,29,21,30,22,8,9,6,7,10,11,2,3,12,13,14,4,5,18,17,15,16,1/E:(1,2,3)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(28,29)/CRV:27.4,28.1,29.1/rA:46SFFFFFFFFFFFFFO1O1N4NCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;;s1;s17;s19;s2s3;s1s4s5s21;s18s20;s6s7s21;s17;s17;s17;s8s9s24;s10s11s28;s12s13s14s29;s19;s19;s20;s20;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000104103 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C12H16F13N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 483.18484159999974 1 1 AuxInfo=1/0/N:25,26,27,20,23,19,28,24,29,21,30,22,8,9,6,7,10,11,2,3,12,13,14,4,5,18,17,15,16,1/E:(1,2,3)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(28,29)/CRV:27.4,28.1,29.1/rA:46SFFFFFFFFFFFFFO1O1N4NCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;;s1;s17;s19;s2s3;s1s4s5s21;s18s20;s6s7s21;s17;s17;s17;s8s9s24;s10s11s28;s12s13s14s29;s19;s19;s20;s20;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14645.inp" -scrdir="/scratch/" chk=000104103-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 000104103 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 32 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000469 0.000089 0.069734 0.024517 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.277480e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3928.3212165512 340 796 340 125 125 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 46 46 46 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 0 483.18484159999974 AuxInfo=1/0/N:25,26,27,20,23,19,28,24,29,21,30,22,8,9,6,7,10,11,2,3,12,13,14,4,5,18,17,15,16,1/E:(1,2,3)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(28,29)/CRV:27.4,28.1,29.1/rA:46SFFFFFFFFFFFFFO1O1N4NCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;;s1;s17;s19;s2s3;s1s4s5s21;s18s20;s6s7s21;s17;s17;s17;s8s9s24;s10s11s28;s12s13s14s29;s19;s19;s20;s20;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.415384 0.000000 3.375162 2.282213 0.000000 2.798121 2.792541 2.743880 0.000000 2.840366 2.913538 3.635584 2.274005 0.000000 4.933891 2.770902 2.705637 4.801421 4.421837 0.000000 3.159373 3.642098 2.733536 4.286648 3.670114 2.294400 0.000000 3.877347 3.980715 4.446072 4.668612 2.783007 3.607593 2.635263 0.000000 5.071899 2.709255 4.244104 4.526005 2.977802 3.068374 3.620223 2.284111 0.000000 6.751572 4.379125 5.325616 6.670621 5.407653 2.835817 4.107431 3.616636 2.665215 0.000000 5.796060 5.038850 5.056806 6.642667 5.397387 2.822291 2.854230 3.041546 3.624786 2.290614 0.000000 7.924539 6.658719 7.456038 8.474950 6.715180 5.122825 5.470660 4.207004 4.291928 2.683216 2.926843 0.000000 6.331334 6.323784 6.773154 7.433139 5.516997 5.038224 4.409631 2.777749 4.031321 3.632312 2.721679 2.264338 0.000000 6.843478 5.578086 6.777395 7.084795 5.071154 5.013026 5.130494 2.993038 2.885118 2.979875 3.636179 2.272039 2.275183 0.000000 1.607681 4.892468 3.121070 3.494472 4.175858 4.968412 3.263619 4.911051 5.984565 7.239536 6.085835 8.600262 7.148756 7.862245 0.000000 1.621316 5.182762 4.512125 4.030990 3.080345 5.299350 3.250821 3.173703 4.967375 6.523655 5.337391 7.148049 5.265498 6.061695 2.852435 0.000000 5.113673 9.332945 8.472480 7.327961 6.857587 9.689936 7.529868 7.335940 9.210049 10.852234 9.466077 10.975557 8.793796 9.830168 5.763863 4.438006 0.000000 1.806875 5.441817 4.644459 3.015967 3.489038 6.551823 4.946396 5.246617 6.280996 8.299219 7.519054 9.431407 7.753623 8.079404 2.750332 2.702529 4.425633 0.000000 3.680949 7.807592 7.055519 5.810270 5.322417 8.323910 6.255434 6.022881 7.769203 9.540379 8.317073 9.883397 7.789144 8.629216 4.560011 3.077948 1.552448 2.998654 0.000000 3.827899 7.559598 7.034121 5.251105 5.012164 8.581951 6.749199 6.379688 7.774879 9.859363 8.947883 10.439251 8.469123 8.935696 4.864312 3.657523 2.615555 2.509210 1.535879 0.000000 3.178619 1.416244 1.414385 2.417848 2.464578 2.391721 2.407174 3.277101 2.915465 4.452390 4.425122 6.472796 5.756054 5.521166 3.581793 3.969115 8.189481 4.477377 6.703934 6.643906 0.000000 2.148540 2.413198 2.375485 1.400300 1.394390 3.838329 3.054256 3.305365 3.484688 5.544000 5.331414 7.180175 6.057434 5.874479 3.097419 3.042841 6.948852 3.088451 5.418154 5.181400 1.553601 0.000000 2.831835 6.083096 5.746225 3.753973 3.589273 7.358092 5.759452 5.378834 6.476797 8.695152 8.026274 9.551008 7.767831 7.966279 4.098472 3.014373 3.960538 1.477365 2.530496 1.555730 5.273282 3.754388 0.000000 3.723839 2.444276 2.402792 3.879218 3.161477 1.407606 1.418190 2.422998 2.438373 3.213690 2.845964 5.079361 4.434440 4.499477 4.082959 3.967914 8.393102 5.336953 6.999528 7.242544 1.580879 2.691155 6.035147 0.000000 5.669455 9.989956 8.912623 7.749461 7.701693 10.440817 8.307239 8.460100 10.222580 11.892894 10.490939 12.225118 10.088730 11.108999 6.016558 5.378752 1.527506 4.735152 2.537070 3.126109 8.837677 7.588735 4.509561 9.204238 0.000000 6.198045 10.156430 9.568511 8.163981 7.466428 10.672453 8.578663 7.963934 9.799977 11.560653 10.304076 11.478250 9.271389 10.177386 7.068381 5.376289 1.526383 5.380575 2.537963 3.101166 9.121161 7.800985 4.533893 9.319798 2.496712 0.000000 5.449742 9.677371 8.682950 7.986629 7.350777 9.595268 7.335897 7.272139 9.347146 10.654211 9.024123 10.550454 8.332740 9.685104 5.918637 4.537094 1.531597 5.241609 2.485478 3.906711 8.431926 7.389698 5.006328 8.368941 2.487149 2.488743 0.000000 4.451725 3.137094 3.870996 4.652984 3.146616 2.426512 2.431912 1.417271 1.410684 2.425349 2.434350 3.837343 3.192670 2.934652 5.208392 4.186694 8.542896 5.932934 7.175543 7.437002 2.708916 3.369025 6.277905 1.577700 9.561780 9.259499 8.490562 0.000000 5.790782 4.392584 5.028773 6.193686 4.701960 2.830722 3.223493 2.431752 2.429113 1.406343 1.413157 2.428437 2.453308 2.448953 6.377818 5.337815 9.573049 7.369191 8.318583 8.753874 4.074106 4.911183 7.707017 2.654634 10.662140 10.272208 9.314099 1.576845 0.000000 6.628687 5.646229 6.436578 7.218515 5.376505 4.401300 4.432344 2.838697 3.203794 2.420172 2.415042 1.392587 1.398506 1.402145 7.422606 5.834954 9.719442 8.080281 8.572686 9.072366 5.357979 5.904519 8.164404 4.039728 10.958766 10.226167 9.394295 2.654357 1.577166 0.000000 3.052804 7.403741 6.371757 5.442238 5.208720 7.742396 5.624339 5.844392 7.586446 9.206319 7.870397 9.717138 7.683691 8.631811 3.638168 2.697310 2.134788 2.623381 1.102627 2.175328 6.200511 5.033862 2.746722 6.491072 2.716067 3.455280 2.647886 6.877080 8.008624 8.430197 0.000000 3.684030 7.539855 6.987995 5.852443 4.939960 7.919725 5.855421 5.274923 7.142675 8.850947 7.632793 8.988798 6.850989 7.724590 4.769789 2.639044 2.141482 3.399447 1.103311 2.188729 6.456386 5.239050 2.795857 6.563571 3.457502 2.762456 2.619574 6.529693 7.583884 7.692269 1.780648 0.000000 4.708257 8.118203 7.845869 5.886009 5.405364 9.258022 7.489831 6.763497 8.114543 10.294306 9.494219 10.716503 8.733122 9.077697 5.880990 4.349585 2.937414 3.432052 2.201848 1.106114 7.311836 5.815244 2.156773 7.883645 3.591929 2.841201 4.294144 7.890923 9.186655 9.350758 3.107172 2.541535 0.000000 4.299466 8.075915 7.377955 5.562908 5.733152 9.180250 7.374508 7.282214 8.585433 10.673512 9.747505 11.395098 9.453534 9.926038 5.062408 4.439174 2.883063 2.740239 2.197552 1.104960 7.166397 5.712581 2.169866 7.896495 2.811049 3.463210 4.274007 8.252520 9.607502 10.028439 2.553865 3.114209 1.791191 0.000000 3.613847 6.205966 6.102255 3.733029 3.824221 7.846096 6.482801 6.004347 6.780761 9.168085 8.735583 10.153417 8.488001 8.427511 4.825199 3.997692 4.784502 2.117537 3.484893 2.184882 5.612672 4.062052 1.104424 6.565986 5.185601 5.167504 5.967457 6.795340 8.289063 8.762671 3.772327 3.786239 2.445550 2.501334 0.000000 2.787984 5.680788 5.616028 3.754477 2.923483 6.857345 5.287877 4.488696 5.663909 7.897304 7.288102 8.598518 6.807911 6.946861 4.298156 2.529943 4.243346 2.123788 2.762979 2.189123 4.902604 3.427997 1.106435 5.481006 5.100594 4.684796 5.094009 5.487917 6.875414 7.208385 3.078971 2.570572 2.496010 3.086080 1.780665 0.000000 5.194294 9.570084 8.287582 7.360282 7.517528 9.903321 7.776588 8.260093 9.990779 11.550962 10.086309 12.035443 9.960767 11.039579 5.278141 5.102162 2.153749 4.398325 2.720270 3.397782 8.363736 7.213659 4.526570 8.741465 1.100607 3.449121 2.734746 9.259530 10.353932 10.786815 2.436142 3.689345 4.130430 3.006417 5.266717 5.178734 0.000000 5.854787 10.015183 9.053320 7.598455 7.689288 10.750127 8.719866 8.780213 10.381552 12.238367 11.000337 12.693474 10.596778 11.420728 6.296532 5.732798 2.161184 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10.800058 12.461675 11.100968 12.257135 10.018835 11.050764 7.902449 6.302093 2.151907 6.371946 3.484542 4.133942 10.119822 8.834766 5.601922 10.259214 2.745678 1.100917 2.676424 10.201308 11.143205 11.048578 4.266952 3.720319 3.890918 4.351099 6.227554 5.777154 3.751213 3.079425 2.527059 1.801556 0.000000 6.367009 10.187289 9.697090 8.022041 7.466475 10.979787 8.982157 8.319769 9.981810 11.929863 10.833039 11.996208 9.842796 10.541000 7.298593 5.737807 2.159648 5.272816 2.823618 2.802055 9.243785 7.829173 4.280545 9.609871 2.705018 1.099089 3.447674 9.574468 10.697936 10.699351 3.798331 3.216461 2.303590 3.002164 4.701526 4.567451 3.706487 2.453815 3.061702 1.801427 1.796458 0.000000 5.431114 9.419033 8.606664 7.961423 7.023336 9.239820 7.006251 6.649324 8.796042 10.032282 8.416801 9.724321 7.477598 8.868186 6.083570 4.244535 2.158180 5.434799 2.703068 4.147335 8.205452 7.215632 5.079363 7.995288 3.443739 2.711679 1.100388 7.934465 8.661970 8.597672 3.003791 2.362602 4.404470 4.755399 6.068778 4.925886 3.735851 4.287281 3.688653 2.503685 3.002224 3.735853 0.000000 4.976805 9.268589 8.062507 7.637653 7.183637 9.025532 6.744750 7.056009 9.114771 10.287208 8.561025 10.340312 8.185973 9.620705 5.185418 4.224929 2.157820 4.966090 2.689693 4.150203 7.957307 7.029791 5.048559 7.876397 2.719433 3.444348 1.100469 8.167209 8.974179 9.205422 2.377841 2.933980 4.775004 4.426937 6.066130 5.198186 2.503422 3.738577 3.024120 3.736833 3.692663 4.286406 1.797357 0.000000 6.522677 10.774421 9.736792 9.051768 8.443632 10.640485 8.366840 8.316878 10.421011 11.669656 9.977737 11.451379 9.218508 10.646829 6.904516 5.633328 2.160100 6.246111 3.451592 4.750075 9.520703 8.483921 5.979359 9.435257 2.705354 2.718645 1.100717 9.546521 10.314348 10.337595 3.652975 3.641350 5.030600 4.987925 6.885412 6.114957 3.082992 3.698789 2.427249 3.111404 2.438016 3.704814 1.803205 1.803128 0.000000 2.394399 5.430670 4.548712 2.774912 3.896949 6.770847 5.392358 5.929398 6.682680 8.724984 8.075294 10.084434 8.535802 8.735805 2.918433 3.614881 5.188650 1.028321 3.867728 3.187873 4.589695 3.279298 2.180579 5.674645 5.255134 6.150841 6.071214 6.435587 7.914375 8.749927 3.442350 4.383844 4.075694 3.113712 2.374498 2.953237 4.835879 5.009373 6.343935 6.388613 7.113510 5.934231 6.362634 5.739243 7.027604 0.000000 C12H16F13N2O2S(1+) 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 0 483.18484159999974 AuxInfo=1/0/N:25,26,27,20,23,19,28,24,29,21,30,22,8,9,6,7,10,11,2,3,12,13,14,4,5,18,17,15,16,1/E:(1,2,3)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(28,29)/CRV:27.4,28.1,29.1/rA:46SFFFFFFFFFFFFFO1O1N4NCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;;s1;s17;s19;s2s3;s1s4s5s21;s18s20;s6s7s21;s17;s17;s17;s8s9s24;s10s11s28;s12s13s14s29;s19;s19;s20;s20;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2116277 0.0767377 0.0646948 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= 23436 NPrTT= 120972 LenC2= 17427 LenP2D= 51191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.07D-03 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 310 310 310 310 310 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2419.25809457966 -2419.07283884976 0.185255729900 -2417.36803790663 1.704800943129 -2418.15749102084 -0.789453114210 -2420.06946634111 -1.911975320265 -2420.00860954905 0.060856792056 -2419.96616341812 0.042446130933 -2420.22502703283 -0.258863614715 -2420.23197823750 -0.006951204662 -2420.23589363910 -0.003915401600 -2420.23611894209 -0.000225302998 -2420.23626402029 -0.000145078195 -2420.23639174434 -0.000127724054 -2420.23644712609 -0.000055381747 -2420.23654219365 -0.000095067562 -2420.23653925415 0.000002939505 -2420.23654283751 -0.000003583363 -2420.23654441318 -0.000001575665 -2420.23654508248 -0.000000669306 -2420.23654519042 -0.000000107940 -2420.23654519551 -0.000000005090 -2420.23654519566 -0.000000000146 -2420.23654519569 -0.000000000032 -2420.23654520 23 2.410723852424e+03 -1.355489670456e+04 4.795615090394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370078 IEndB= 370078 NGot= 402653184 MDV= 402415687 LenX= 402415687 LenY= 402299646 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652380 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= 610000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 3.57D+02 9.94D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 3.03D+02 5.03D+00. 138 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 1.15D+00 2.58D-01. 138 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 1.05D-03 2.83D-03. 98 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 4.14D-07 5.05D-05. 21 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 5.80D-11 7.88D-07. 3 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 2.97D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 674 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.706 18.560 174.994 0.945 1.227 164.520 366.005 33.051 346.873 28.457 -6.206 359.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8383.400S 2017-07-29T01:56:05.000+02:00 -88.43949 -24.45617 -24.45365 -24.42808 -24.42759 -24.42688 -24.42618 -24.42569 -24.42542 -24.41749 -24.41627 -24.41497 -24.41439 -24.41301 -18.91037 -18.90951 -14.29178 -14.17574 -10.27259 -10.24632 -10.24432 -10.24125 -10.23870 -10.23075 -10.10672 -10.10610 -10.10604 -10.10379 -10.09006 -10.06402 -8.03056 -6.05050 -6.04918 -6.04717 -1.32107 -1.31179 -1.30214 -1.28938 -1.27709 -1.27507 -1.26327 -1.24300 -1.23519 -1.23224 -1.22956 -1.22738 -1.22228 -1.12101 -1.09053 -1.02884 -0.97857 -0.89087 -0.87832 -0.86527 -0.84189 -0.84022 -0.82439 -0.80853 -0.77942 -0.75912 -0.73045 -0.71809 -0.69954 -0.69480 -0.67384 -0.66745 -0.65938 -0.65482 -0.65041 -0.64379 -0.63766 -0.63371 -0.63252 -0.62862 -0.62580 -0.62223 -0.61190 -0.60999 -0.60643 -0.59897 -0.59484 -0.59276 -0.56584 -0.55345 -0.54126 -0.53640 -0.53505 -0.52764 -0.52498 -0.52091 -0.52036 -0.51872 -0.51797 -0.51656 -0.51421 -0.51203 -0.51073 -0.50272 -0.50119 -0.49747 -0.49620 -0.49592 -0.49389 -0.49039 -0.48671 -0.48465 -0.48145 -0.47991 -0.47747 -0.47340 -0.46991 -0.46849 -0.46590 -0.46335 -0.46297 -0.45939 -0.45696 -0.45003 -0.44655 -0.41548 -0.39883 -0.38391 -0.37967 -0.37867 -0.36807 -0.26081 -0.18473 -0.18015 -0.17312 -0.16436 -0.14406 -0.14176 -0.13228 -0.11383 -0.09347 -0.09006 -0.08947 -0.08886 -0.08528 -0.08397 -0.06249 -0.06028 -0.05962 -0.05790 -0.05728 -0.04809 -0.04021 -0.03243 -0.02388 -0.02266 -0.01756 -0.01717 -0.01064 -0.00565 0.00091 0.00575 0.01349 0.01878 0.01999 0.02451 0.02873 0.03750 0.03979 0.05897 0.06546 0.06583 0.06859 0.07562 0.08084 0.08413 0.10433 0.11546 0.12685 0.13621 0.13697 0.14118 0.15008 0.15342 0.16135 0.16766 0.17071 0.17252 0.17735 0.17993 0.18894 0.20022 0.20669 0.21117 0.21622 0.22061 0.23190 0.24572 0.24898 0.25755 0.26777 0.26889 0.28213 0.28762 0.29583 0.30233 0.31640 0.33078 0.33244 0.33930 0.35665 0.37868 0.39112 0.41352 0.43249 0.45451 0.47463 0.47886 0.49983 0.50703 0.52870 0.54969 0.56798 0.57018 0.58578 0.59109 0.60542 0.61741 0.62376 0.63757 0.64585 0.65203 0.66181 0.66643 0.67156 0.67832 0.68830 0.69009 0.69764 0.70570 0.71055 0.72642 0.73861 0.74872 0.75794 0.76141 0.76542 0.77818 0.78956 0.79505 0.81039 0.82582 0.83979 0.84675 0.84840 0.86238 0.86959 0.88065 0.88351 0.88972 0.89100 0.90015 0.90400 0.90608 0.91467 0.91663 0.93209 0.93870 0.94954 0.96111 0.96851 0.97339 0.97618 0.97974 0.98845 0.99661 1.00558 1.01132 1.03492 1.03747 1.05393 1.05945 1.06131 1.06601 1.07748 1.10352 1.10795 1.11668 1.13155 1.14795 1.16154 1.16713 1.18795 1.21355 1.22654 1.24712 1.31950 1.38814 1.41722 1.69221 1.72390 1.76952 1.77946 1.81078 1.83384 1.88336 1.91470 1.94491 1.97120 1.98298 2.02429 2.08799 4.95572 4.96594 5.00214 7.15882 22.05099 22.18838 22.24380 22.30097 22.30694 22.33503 22.36537 22.37976 22.40792 22.41046 22.44895 22.50442 31.27910 31.28828 41.29560 41.30523 52.77993 52.79953 52.82800 52.83050 52.83545 52.84574 52.85196 52.87875 52.89009 52.89690 52.90302 52.92226 52.96275 191.38648 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 S F F F F F F F F F F F F F O O N N 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 1.015024 -0.108677 -0.108954 -0.113179 -0.098243 -0.108615 -0.118512 -0.133326 -0.116551 -0.110541 -0.125507 -0.108727 -0.125299 -0.125307 -0.455545 -0.510638 -0.121611 -0.583677 -0.301488 -0.371763 0.278626 0.132938 -0.395193 0.262258 -0.555212 -0.557203 -0.540283 0.206398 0.239727 0.385772 0.283758 0.280972 0.240016 0.233024 0.275164 0.273377 0.275251 0.267167 0.263902 0.272618 0.264129 0.271185 0.273056 0.275265 0.261417 0.363008 1.00000 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 23 24 25 26 27 28 29 30 S F F F F F F F F F F F F F O O N N C C C C C C C C C C C C 1.015024 -0.108677 -0.108954 -0.113179 -0.098243 -0.108615 -0.118512 -0.133326 -0.116551 -0.110541 -0.125507 -0.108727 -0.125299 -0.125307 -0.455545 -0.510638 -0.121611 -0.220669 0.263243 0.101277 0.278626 0.132938 0.153347 0.262258 0.251108 0.250729 0.269455 0.206398 0.239727 0.385772 1.00000 1.06533954e+01 1.99652418e+00 -1.03376229e+00 2.23705551e+02 1.85595547e+01 1.74994151e+02 9.44901600e-01 1.22715596e+00 1.64520374e+02 -14.4338 -1.4986 -0.0017 -0.0010 -0.0007 4.4015 7.8156 10.1379 16.7076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.0249 9.6383 16.6235 22.5313 27.0641 37.4140 50.4718 56.9881 65.3421 67.4308 84.6748 100.2280 102.3424 127.6874 132.2135 146.5524 154.1128 158.2143 166.3574 183.9034 196.0226 197.7350 199.4016 219.0998 227.4128 228.7123 249.5295 254.9127 262.5361 264.7876 266.9946 275.5651 281.7550 282.5614 288.9723 296.6393 310.0404 328.4163 338.0364 339.9614 348.3343 350.4434 367.2411 400.2898 404.1200 415.0077 421.3334 432.3450 435.6503 456.8759 464.5446 478.4339 512.3541 524.4899 531.5762 545.6278 557.6473 573.7451 624.3684 636.1013 649.8830 729.7757 732.8303 771.6471 780.3975 833.7283 852.6830 903.1891 911.6001 914.2097 934.8286 952.4712 971.8569 978.9660 1002.3714 1014.0998 1020.1381 1032.4695 1039.6051 1042.5227 1051.0366 1056.1040 1061.0344 1065.3860 1077.7692 1079.5588 1087.6188 1104.7408 1113.7322 1126.1342 1145.1066 1151.1000 1185.2816 1191.9257 1209.0256 1212.3194 1245.2815 1251.0269 1268.0751 1328.0025 1328.2187 1346.1671 1369.5336 1390.1127 1421.3078 1423.5688 1440.8819 1447.3776 1452.6317 1456.1788 1466.8511 1467.3486 1470.7394 1484.8700 1485.7883 1500.5933 3001.6153 3005.4140 3025.3231 3026.7425 3029.8952 3036.0203 3063.3203 3074.5625 3111.8922 3141.1231 3142.4945 3146.2581 3148.1732 3151.7114 3154.7974 3494.5073 3.8370 5.0847 4.1234 8.2942 13.5170 9.5991 17.2030 17.1496 6.1536 10.2995 12.0623 2.2407 9.6187 9.8400 5.3729 3.6748 7.4401 13.7383 17.7466 16.1448 2.0818 2.3517 4.0083 14.5118 10.9879 18.3288 8.7801 2.9316 10.9449 1.7980 1.5323 1.5303 14.0343 9.2021 6.5609 7.1644 17.0793 18.7069 18.5374 2.2357 2.5955 11.2528 2.6017 6.7566 10.6419 6.9293 5.1675 2.3415 4.7415 16.3384 3.0846 16.0385 17.1256 2.5700 17.3167 14.6099 16.9743 16.9106 16.4572 2.4241 14.7393 10.5785 3.6604 1.3156 11.7194 10.6698 2.6145 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