Gaussian 09 GINC-KIMIK2026 CBGUSER 000145905 EM64L-G09RevD.01 21-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 331.19400319999977 0 1 AuxInfo=1/0/N:17,24,12,13,10,11,20,16,22,18,23,19,15,14,21,25,1,7,9,6,8,3,4,5,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.4,22.1,24.1,25.1/rA:44FO1O1OO1NNNN4CCCCC3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s6;s6;s7s10;s7s11;s6;s8;s14s15;s7;s15;s1s14;s18s19;s3s18;s8;s21s22;s9;s4s5s23;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s9;s22;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5883.inp" -scrdir="/scratch/" chk=000145905.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 000145905 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 19 16 16 16 16 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 20 21 22 22 23 24 24 24 19 9 21 25 44 25 10 11 14 12 13 17 9 15 22 24 39 12 26 27 13 28 29 30 31 32 33 16 19 16 18 34 35 36 37 20 21 20 38 23 23 40 25 41 42 43 1.3407 1.3498 1.2248 1.3499 0.981 1.2185 1.4661 1.4683 1.3993 1.4678 1.4683 1.4624 1.4589 1.4209 1.3794 1.4811 1.0304 1.5307 1.0973 1.0976 1.5304 1.098 1.0951 1.0969 1.0985 1.0985 1.0968 1.3973 1.3927 1.4034 1.4109 1.0823 1.0957 1.0957 1.0961 1.3997 1.4872 1.393 1.0863 1.4864 1.3389 1.085 1.4633 1.0926 1.0913 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 10 10 11 12 12 13 9 9 15 2 2 2 8 8 24 6 6 6 12 12 26 6 6 6 13 13 28 7 7 7 10 10 30 7 7 7 11 11 32 6 6 16 8 8 16 14 14 15 7 7 7 35 35 36 15 15 20 1 1 14 18 18 19 3 3 18 8 8 23 21 21 22 9 9 9 41 41 42 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 44 11 14 14 13 17 17 15 22 22 8 24 39 24 39 39 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 16 19 19 16 18 18 15 34 34 35 36 37 36 37 37 20 21 21 14 20 20 19 38 38 18 23 23 23 40 40 22 25 25 41 42 43 42 43 43 5 23 23 112.0738 115.635 119.7359 118.0287 109.8846 110.5461 110.5223 121.1373 119.1009 119.7618 107.808 112.0833 110.0287 109.8168 111.9344 105.2189 110.5519 110.771 109.9705 107.9984 109.3552 108.1313 110.5344 108.973 112.3246 109.9452 108.1645 106.8205 111.0716 110.0276 110.6478 108.2067 109.5004 107.2799 111.0189 110.7224 109.9529 109.5181 108.1938 107.3296 119.7642 119.9508 120.285 122.2537 119.6016 118.1447 120.7795 118.3469 120.8608 110.5173 110.5249 112.2884 106.6204 108.3461 108.3435 121.0237 119.6502 119.3261 120.4886 119.4798 120.0316 119.7356 121.3746 118.8899 121.3479 121.3984 117.2537 125.5831 114.1084 120.2968 118.1496 123.5088 118.3416 107.5338 110.0737 106.0103 112.4142 110.3303 110.2453 125.7673 109.6516 124.5811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 17 17 17 12 12 12 17 17 17 12 12 12 13 13 13 15 15 15 22 22 22 9 9 22 22 9 9 15 15 2 2 2 8 8 8 39 39 39 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 19 19 6 6 16 16 8 8 18 18 8 8 16 16 15 15 21 21 15 15 20 20 1 1 14 14 3 3 18 18 8 8 40 40 21 21 22 22 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 9 9 15 15 15 15 22 22 22 22 24 24 24 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 5 23 12 26 27 12 26 27 13 28 29 13 28 29 16 19 16 19 10 30 31 10 30 31 11 32 33 11 32 33 35 36 37 35 36 37 2 24 39 2 24 39 16 18 16 18 23 40 23 40 41 42 43 41 42 43 41 42 43 7 30 31 7 30 31 7 30 31 7 32 33 7 32 33 7 32 33 15 34 15 34 1 20 1 20 14 34 14 34 20 21 20 21 19 38 19 38 3 23 3 23 18 38 18 38 22 25 22 25 21 25 21 25 4 5 4 5 0.0186 179.9983 -49.5885 -169.267 71.2643 159.4407 39.7623 -79.7064 49.6326 -71.296 170.5419 -158.8796 80.1919 -37.9702 30.2961 -149.7277 -119.9931 59.9831 -60.0219 -179.8127 61.8136 177.7233 57.9325 -60.4412 60.045 -61.8282 179.7374 -177.6861 60.4406 -57.9937 -60.1604 -177.9487 60.9445 177.9595 60.1711 -60.9357 -121.2385 116.3849 -0.0972 58.7273 -63.6493 179.8687 -0.0095 179.9881 -179.9751 0.0225 -179.9895 -1.2395 -0.0232 178.7269 -175.7459 -52.9807 66.2379 -55.9431 66.8221 -173.9593 64.6889 -172.5459 -53.3273 53.78 174.6497 -68.7221 175.1144 -64.016 52.6123 -67.4383 53.4314 170.0596 -53.811 68.7623 -174.5479 66.5376 -170.8891 -54.1993 -177.164 -54.5907 62.0992 179.9991 1.2909 0.023 -178.6852 0.0216 -179.993 179.9977 -0.0169 179.9848 -1.3397 -0.0129 178.6627 179.9992 -0.0177 -0.003 179.98 0.0089 -179.9979 -179.9742 0.019 179.9823 0.0119 -0.0344 179.9953 179.9866 -0.0067 0.0011 -179.9923 -179.9813 0.0561 -0.011 -179.9736 0.0172 179.9817 -178.6614 1.3032 29.9783 -150.0417 -149.9842 29.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 14522 LenP2D= 45243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.11D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00602 0.00672 0.00682 0.00864 0.00902 0.00962 0.01154 0.01189 0.01334 0.01579 0.01670 0.01797 0.01905 0.02032 0.02047 0.02125 0.02135 0.02157 0.02185 0.02291 0.02352 0.02379 0.02588 0.02699 0.02897 0.04153 0.04297 0.04391 0.04634 0.04834 0.05483 0.05711 0.05936 0.06150 0.06176 0.06231 0.06439 0.07044 0.07084 0.07550 0.07895 0.08604 0.08919 0.08960 0.09046 0.09135 0.09223 0.09883 0.10998 0.12821 0.14644 0.15160 0.15276 0.15971 0.16000 0.16003 0.16003 0.16071 0.16126 0.16201 0.16336 0.16525 0.17102 0.17547 0.21774 0.22340 0.23026 0.23374 0.23580 0.24134 0.24210 0.24815 0.24899 0.25026 0.25096 0.25266 0.25701 0.26620 0.28035 0.29274 0.29547 0.31864 0.32933 0.33534 0.33791 0.33858 0.33897 0.33932 0.34002 0.34027 0.34042 0.34095 0.34157 0.34162 0.34226 0.34448 0.34490 0.34674 0.34752 0.35012 0.35245 0.35385 0.35727 0.36022 0.36119 0.36634 0.39310 0.39589 0.41635 0.42130 0.42635 0.43342 0.44529 0.45462 0.46793 0.47886 0.49377 0.51475 0.51589 0.54886 0.55056 0.56423 0.57097 0.89406 0.95209 RFO step: Lambda=-8.32507000D-08. 1 2 3 0.00191405 0.00000302 0.00000000 0.00000154 0.00000040 0.00000040 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 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 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 2.67634 2.49841 2.40756 2.63240 1.88457 2.38926 2.79242 2.81753 2.65039 2.79371 2.80034 2.78997 3.32227 2.65084 2.54487 2.86367 1.97576 2.91145 2.08770 2.10656 2.90157 2.10198 2.07520 2.09009 2.11772 2.11549 2.08906 2.69122 2.71629 2.68446 2.70046 2.06632 2.08760 2.08702 2.11435 2.67921 2.83637 2.61959 2.06995 2.79753 2.64644 2.08228 2.80002 2.07917 2.07561 2.08277 1.87465 1.96757 2.08661 2.10542 1.91839 1.96399 1.96701 2.16860 1.94605 2.16551 1.93343 2.00722 2.01085 1.81094 1.68600 1.97568 1.92700 1.90431 1.94131 1.89075 1.90016 1.89943 1.93475 1.90206 1.91470 1.89752 1.91622 1.89807 1.93465 1.90169 1.94970 1.89845 1.89449 1.88355 1.92440 1.94998 1.89907 1.90506 1.89882 1.88547 2.13532 2.13093 2.01596 2.14309 2.02185 2.11822 2.11804 2.05827 2.10649 1.91428 1.91192 1.97860 1.88433 1.88648 1.88573 2.05026 2.15225 2.08055 2.06882 2.05452 2.15890 2.10477 2.05860 2.11932 2.09305 2.19641 1.99373 2.14809 2.02287 2.11215 2.08254 2.20300 1.99764 1.93236 1.85905 1.87391 1.93110 1.94514 1.91954 2.11170 2.00140 2.17004 0.00653 3.13829 -0.92883 -3.00493 1.18269 2.72299 0.64689 -1.44868 0.93553 -1.15218 3.05469 -2.72244 1.47304 -0.60328 0.22234 -2.86991 -2.36832 0.82262 -1.04254 -3.13110 1.07271 3.03299 0.94443 -1.13494 1.03890 -1.08289 3.12008 -3.03834 1.12306 -0.95716 -1.02440 -3.08966 1.08589 3.07750 1.01224 -1.09539 -2.79063 1.32933 -0.69327 0.27010 -1.89312 2.36746 -0.03117 3.11718 -3.08191 0.06644 -3.12663 0.00179 -0.06572 3.06270 -2.99218 -0.89167 1.16409 -0.87780 1.22271 -3.00471 0.92887 3.02938 -1.19804 0.98032 3.07082 -1.16717 3.06464 -1.12805 0.91715 -1.15554 0.93496 2.98016 -0.97824 1.17000 -3.05957 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0.00024 0.00016 0.00027 0.00031 0.00024 0.00058 0.00062 0.00055 0.00001 -0.00004 -0.00003 0.00006 0.00001 0.00003 0.00008 0.00003 0.00004 0.00003 0.00006 0.00009 0.00003 0.00006 0.00008 -0.00001 0.00002 0.00004 0.00014 0.00003 -0.00003 -0.00014 -0.00006 -0.00010 0.00011 0.00007 -0.00022 -0.00011 -0.00007 0.00004 0.00027 0.00014 0.00012 0.00000 -0.00008 -0.00012 0.00004 0.00000 0.00009 0.00012 -0.00004 -0.00001 -0.00006 -0.00001 -0.00002 0.00002 0.00004 -0.00004 0.00002 -0.00006 -0.00044 -0.00037 -0.00024 -0.00017 -0.00026 -0.00024 -0.00033 -0.00032 -0.00008 0.00009 -0.00010 0.00012 0.00002 -0.00005 -0.00007 -0.00009 0.00010 -0.00007 -0.00003 -0.00006 -0.00053 -0.00014 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00006 -0.00001 0.00004 0.00003 0.00002 0.00007 0.00007 0.00000 0.00010 -0.00007 -0.00005 0.00012 0.00003 0.00001 0.00001 0.00005 -0.00008 0.00023 0.00008 0.00000 0.00003 0.00001 0.00003 0.00016 0.00003 0.00002 0.00002 0.00007 0.00015 -0.00004 -0.00007 0.00005 0.00003 0.00005 0.00002 0.00007 0.00029 -0.00002 -0.00010 -0.00009 0.00022 0.00007 -0.00001 0.00006 0.00003 0.00006 -0.00004 -0.00005 -0.00007 0.00003 0.00010 -0.00001 0.00002 -0.00006 -0.00007 0.00005 0.00000 0.00003 -0.00004 0.00003 -0.00006 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00002 -0.00002 0.00004 0.00019 -0.00017 -0.00001 -0.00002 -0.00016 0.00019 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00000 0.00007 -0.00007 0.00005 -0.00001 -0.00004 0.00004 0.00018 -0.00022 -0.00003 0.00010 -0.00007 -0.00008 -0.00020 0.00028 0.00005 -0.00004 -0.00001 0.00010 -0.00010 0.00007 0.00010 -0.00013 -0.00003 -0.00003 -0.00007 0.00011 -0.00033 0.00005 0.00028 0.00027 0.00030 0.00022 0.00021 0.00025 -0.00022 -0.00033 -0.00029 -0.00016 -0.00026 -0.00022 -0.00011 0.00004 -0.00023 -0.00008 0.00010 0.00012 0.00018 -0.00004 -0.00001 0.00005 -0.00003 -0.00003 0.00001 0.00009 0.00009 0.00014 -0.00007 -0.00012 -0.00010 -0.00021 -0.00026 -0.00023 -0.00391 -0.00392 -0.00399 0.00142 0.00142 0.00135 0.00509 0.00465 -0.00089 -0.00134 -0.00343 -0.00363 0.00189 0.00168 0.00029 0.00041 0.00035 0.00036 0.00047 0.00042 0.00055 0.00066 0.00061 -0.00025 -0.00024 -0.00033 -0.00019 -0.00019 -0.00028 -0.00033 -0.00033 -0.00041 0.00013 0.00015 0.00011 0.00028 0.00030 0.00026 0.00017 0.00018 0.00015 0.00017 -0.00027 0.00002 -0.00042 -0.00022 -0.00026 -0.00007 -0.00012 -0.00048 -0.00003 -0.00001 0.00044 0.00052 0.00019 0.00008 -0.00024 -0.00017 -0.00017 0.00014 0.00014 0.00018 0.00039 -0.00015 0.00006 0.00015 0.00015 0.00020 0.00019 0.00027 0.00015 0.00005 -0.00007 -0.00116 -0.00106 -0.00095 -0.00084 -0.00204 -0.00165 -0.00215 -0.00177 2.67625 2.49850 2.40746 2.63252 1.88459 2.38920 2.79235 2.81744 2.65049 2.79364 2.80031 2.78991 3.32174 2.65070 2.54486 2.86366 1.97578 2.91144 2.08774 2.10663 2.90156 2.10202 2.07522 2.09011 2.11779 2.11556 2.08907 2.69132 2.71622 2.68441 2.70058 2.06635 2.08762 2.08703 2.11440 2.67913 2.83660 2.61967 2.06995 2.79757 2.64645 2.08231 2.80018 2.07920 2.07563 2.08279 1.87473 1.96771 2.08656 2.10535 1.91844 1.96402 1.96707 2.16862 1.94612 2.16580 1.93341 2.00713 2.01076 1.81116 1.68607 1.97567 1.92706 1.90434 1.94136 1.89071 1.90011 1.89936 1.93478 1.90216 1.91469 1.89754 1.91616 1.89799 1.93470 1.90169 1.94972 1.89841 1.89452 1.88349 1.92443 1.94999 1.89905 1.90504 1.89885 1.88543 2.13530 2.13091 2.01600 2.14327 2.02168 2.11821 2.11802 2.05811 2.10667 1.91430 1.91194 1.97860 1.88436 1.88645 1.88569 2.05026 2.15232 2.08048 2.06887 2.05451 2.15886 2.10481 2.05878 2.11910 2.09302 2.19651 1.99366 2.14801 2.02267 2.11243 2.08258 2.20296 1.99763 1.93246 1.85895 1.87398 1.93120 1.94501 1.91951 2.11167 2.00133 2.17015 0.00621 3.13834 -0.92856 -3.00466 1.18298 2.72321 0.64711 -1.44843 0.93531 -1.15251 3.05440 -2.72260 1.47277 -0.60350 0.22223 -2.86987 -2.36855 0.82254 -1.04245 -3.13098 1.07289 3.03295 0.94442 -1.13490 1.03886 -1.08292 3.12009 -3.03825 1.12315 -0.95703 -1.02448 -3.08978 1.08580 3.07729 1.01198 -1.09563 -2.79455 1.32541 -0.69726 0.27152 -1.89170 2.36881 -0.02608 3.12183 -3.08280 0.06510 -3.13005 -0.00184 -0.06384 3.06438 -2.99189 -0.89127 1.16445 -0.87744 1.22318 -3.00429 0.92942 3.03005 -1.19743 0.98007 3.07057 -1.16750 3.06444 -1.12824 0.91687 -1.15587 0.93463 2.97975 -0.97811 1.17015 -3.05946 1.11247 -3.02246 -0.96888 -3.09634 -0.94808 1.10550 -3.08791 0.08310 0.00722 -3.10496 0.01244 3.10616 -3.08282 0.01090 3.13086 -0.04095 -0.01738 3.09398 -3.13846 -0.01419 0.00935 3.13362 0.00833 3.11678 -3.11669 -0.00824 3.10812 -0.03425 -0.05108 3.08974 3.07506 -0.03223 -0.01903 -3.12632 -3.10417 0.03313 0.03825 -3.10763 0.00682 -3.13097 -3.12072 0.02467 0.09549 -3.05593 -3.05020 0.08156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.009902 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.425910e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 20 21 22 22 23 24 24 24 19 9 21 25 44 25 10 11 14 12 13 17 9 15 22 24 39 12 26 27 13 28 29 30 31 32 33 16 19 16 18 34 35 36 37 20 21 20 38 23 23 40 25 41 42 43 1.4163 1.3221 1.274 1.393 0.9973 1.2643 1.4777 1.491 1.4025 1.4784 1.4819 1.4764 1.7581 1.4028 1.3467 1.5154 1.0455 1.5407 1.1048 1.1147 1.5354 1.1123 1.0981 1.106 1.1207 1.1195 1.1055 1.4241 1.4374 1.4206 1.429 1.0935 1.1047 1.1044 1.1189 1.4178 1.5009 1.3862 1.0954 1.4804 1.4004 1.1019 1.4817 1.1003 1.0984 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 25 10 10 11 12 12 13 9 9 15 2 2 2 8 8 24 6 6 6 12 12 26 6 6 6 13 13 28 7 7 7 10 10 30 7 7 7 11 11 32 6 6 16 8 8 16 14 14 15 7 7 7 35 35 36 15 15 20 1 1 14 18 18 19 3 3 18 8 8 23 21 21 22 9 9 9 41 41 42 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 44 11 14 14 13 17 17 15 22 22 8 24 39 24 39 39 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 16 19 19 16 18 18 15 34 34 35 36 37 36 37 37 20 21 21 14 20 20 19 38 38 18 23 23 23 40 40 22 25 25 41 42 43 42 43 43 5 23 23 107.4098 112.7333 119.5537 120.6318 109.9154 112.5283 112.7017 124.2514 111.5002 124.0744 110.7773 115.0054 115.2134 103.7593 96.6007 113.1984 110.4089 109.1089 111.2287 108.3322 108.871 108.8294 110.8532 108.98 109.7044 108.7201 109.7912 108.7512 110.8476 108.9586 111.7094 108.773 108.5463 107.9196 110.2601 111.7257 108.8085 109.1518 108.7942 108.0292 122.3449 122.0935 115.5063 122.7899 115.8436 121.3653 121.3548 117.9299 120.6929 109.6804 109.5449 113.3654 107.9644 108.0874 108.0441 117.4713 123.3149 119.2068 118.5346 117.7154 123.6958 120.5946 117.949 121.4284 119.9229 125.8449 114.2322 123.0763 115.902 121.0174 119.3205 126.2225 114.4566 110.7162 106.5155 107.3671 110.6439 111.4482 109.9815 120.9913 114.672 124.3341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 17 17 17 12 12 12 17 17 17 12 12 12 13 13 13 15 15 15 22 22 22 9 9 22 22 9 9 15 15 2 2 2 8 8 8 39 39 39 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 19 19 6 6 16 16 8 8 18 18 8 8 16 16 15 15 21 21 15 15 20 20 1 1 14 14 3 3 18 18 8 8 40 40 21 21 22 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 25 25 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 9 9 15 15 15 15 22 22 22 22 24 24 24 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 5 23 12 26 27 12 26 27 13 28 29 13 28 29 16 19 16 19 10 30 31 10 30 31 11 32 33 11 32 33 35 36 37 35 36 37 2 24 39 2 24 39 16 18 16 18 23 40 23 40 41 42 43 41 42 43 41 42 43 7 30 31 7 30 31 7 30 31 7 32 33 7 32 33 7 32 33 15 34 15 34 1 20 1 20 14 34 14 34 20 21 20 21 19 38 19 38 3 23 3 23 18 38 18 38 22 25 22 25 21 25 21 25 4 5 4 0.3744 179.8108 -53.2183 -172.1697 67.7629 156.0156 37.0642 -83.0032 53.602 -66.0151 175.0207 -155.9841 84.3987 -34.5654 12.7391 -164.4337 -135.6947 47.1326 -59.7334 -179.3988 61.4617 173.7774 54.112 -65.0274 59.5245 -62.0449 178.7671 -174.0841 64.3465 -54.8415 -58.6939 -177.0246 62.217 176.3277 57.997 -62.7615 -159.8916 76.1652 -39.7217 15.4756 -108.4676 135.6456 -1.786 178.6013 -176.5806 3.8067 -179.1426 0.1026 -3.7656 175.4795 -171.4394 -51.089 66.6977 -50.2945 70.0559 -172.1574 53.2204 173.5709 -68.6425 56.1683 175.9448 -66.8739 175.5909 -64.6325 52.5487 -66.2074 53.5692 170.7504 -56.0491 67.0361 -175.3004 63.7237 -173.1911 -55.5276 -177.4167 -54.3315 63.332 -176.9337 4.7766 0.4126 -177.8771 0.7253 177.9847 -176.6283 0.6311 179.4127 -2.3446 -0.9955 177.2472 -179.8502 -0.824 0.5311 179.5573 0.4868 178.5879 -178.5809 -0.4798 178.0716 -1.9847 -2.9182 177.0255 176.179 -1.8552 -1.1013 -179.1355 -177.8716 1.8896 2.1886 -178.0502 0.4576 -179.3307 -178.7501 1.4616 5.5882 -174.9969 -174.6405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.19400319999977 AuxInfo=1/0/N:17,24,12,13,10,11,20,16,22,18,23,19,15,14,21,25,1,7,9,6,8,3,4,5,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.4,22.1,24.1,25.1/rA:44FO1O1OO1NNNN4CCCCC3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s6;s6;s7s10;s7s11;s6;s8;s14s15;s7;s15;s1s14;s18s19;s3s18;s8;s21s22;s9;s4s5s23;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s9;s22;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.328945 0.000000 5.040172 6.058893 0.000000 7.509414 5.992117 2.623462 0.000000 8.470161 5.157878 4.078772 2.286900 0.000000 2.772133 6.032566 6.387259 8.414492 8.766575 0.000000 4.970888 8.136133 9.225567 11.260143 11.488620 2.856470 0.000000 5.578990 2.270434 4.073806 4.668888 4.216911 4.892250 7.445899 0.000000 6.476166 1.349813 5.531375 5.901668 5.073282 5.164915 7.344906 1.458897 0.000000 4.139537 5.758976 7.377999 9.134090 9.307798 1.466095 2.472483 5.181468 5.075798 0.000000 2.956750 7.225172 7.090334 9.299489 9.623109 1.468314 2.471843 5.925403 6.212522 2.483554 0.000000 4.810243 7.172228 8.688525 10.548382 10.818197 2.463355 1.467829 6.706444 6.561684 1.530699 2.882610 0.000000 3.874401 8.358459 8.453023 10.686828 11.081684 2.464687 1.468263 7.278117 7.448119 2.883374 1.530443 2.403408 0.000000 2.373132 5.222943 5.012675 7.021970 7.432857 1.399294 4.251894 3.747757 4.322155 2.478417 2.458647 3.750772 3.737959 0.000000 4.158440 3.397858 3.623308 4.995611 5.081190 3.708777 6.436933 1.420912 2.508225 4.274112 4.726460 5.766483 6.098359 2.434920 0.000000 3.646001 3.868242 4.780115 6.371161 6.454685 2.419006 5.055179 2.473244 2.924902 2.894561 3.530930 4.395839 4.824914 1.397262 1.403406 0.000000 6.063365 9.450803 10.561713 12.633751 12.924559 4.233738 1.462426 8.868130 8.728744 3.772584 3.771893 2.408308 2.408319 5.631478 7.857571 6.477963 0.000000 3.636249 4.554676 2.367966 4.263884 4.886501 4.183572 7.032913 2.447456 3.791750 5.071879 5.043622 6.451969 6.430111 2.784280 1.410863 2.414131 8.414341 0.000000 1.340658 6.027557 4.206951 6.520626 7.293226 2.417368 5.126594 4.238417 5.163320 3.700400 3.053731 4.752118 4.283900 1.392732 2.817792 2.419669 6.402238 2.415325 0.000000 2.361306 5.754044 2.815385 5.191663 6.125686 3.691103 6.479831 3.736511 4.954475 4.848086 4.361789 6.031662 5.660470 2.412870 2.446513 2.794521 7.781127 1.399736 1.392966 0.000000 4.853272 4.872960 1.224785 2.814053 3.681136 5.670762 8.519528 2.849061 4.306899 6.524537 6.490771 7.919670 7.892340 4.271469 2.505693 3.780075 9.900772 1.487244 3.772021 2.492059 0.000000 6.356612 2.821506 3.542787 3.480890 2.852072 6.110394 8.757888 1.379426 2.447180 6.506419 7.097264 8.023746 8.494439 4.856885 2.422337 3.719380 10.182885 2.802722 5.050184 4.202362 2.424846 0.000000 6.152495 4.084187 2.367822 2.300514 2.376990 6.495894 9.282457 2.417585 3.716471 7.121968 7.404718 8.600899 8.828619 5.133032 2.867475 4.270858 10.698068 2.538916 4.954138 3.821398 1.486439 1.338870 0.000000 7.377877 2.349187 6.171856 6.360717 5.059627 6.049700 8.057238 2.405598 1.481051 6.011496 6.862998 7.469381 8.148873 5.265005 3.491945 3.921701 9.452498 4.652949 6.084952 5.834108 4.990279 2.971542 4.219355 0.000000 7.445191 4.991362 2.937591 1.349944 1.218485 7.952993 10.745102 3.721717 4.838218 8.577233 8.836582 10.055631 10.270286 6.582319 4.328018 5.730860 12.160239 3.913549 6.312877 5.084926 2.598560 2.407095 1.463335 5.125167 0.000000 4.414578 5.189058 7.156599 8.723574 8.955696 2.120004 3.400189 4.854321 4.730037 1.097265 3.417040 2.141257 3.836598 2.666684 4.054064 2.817952 4.544669 4.893996 3.833921 4.810537 6.272228 6.141195 6.784316 5.859365 8.206814 0.000000 4.863302 5.425060 7.675290 9.290360 9.194672 2.110308 2.779770 5.009319 4.660552 1.097617 2.840949 2.159042 3.363059 2.918720 4.312081 2.945383 4.100714 5.313564 4.267236 5.300526 6.721554 6.380685 7.146614 5.401072 8.587253 1.777173 0.000000 3.780135 7.096436 7.357087 9.458504 9.534942 2.099976 2.780311 5.838903 5.982210 2.827473 1.098006 3.355621 2.166642 2.886417 4.793081 3.619844 4.104554 5.270752 3.644898 4.797918 6.672749 7.031021 7.445426 6.415256 8.861335 3.834630 2.749148 0.000000 2.319334 7.705499 6.659350 9.029037 9.511528 2.139346 3.400383 6.138971 6.649558 3.429025 1.095112 3.847642 2.141613 2.653306 4.842846 3.868545 4.545079 4.858652 2.722675 3.961047 6.225774 7.174833 7.290547 7.273748 8.671354 4.234198 3.851593 1.760908 0.000000 5.854913 7.248989 9.462949 11.157964 11.301223 3.394334 2.111971 7.118668 6.765187 2.143677 3.876630 1.096871 3.362028 4.584920 6.347233 4.989785 2.644421 7.180222 5.691466 6.905628 8.617704 8.462824 9.162902 7.650448 10.601962 2.473236 2.424330 4.174837 4.890844 0.000000 4.603175 7.606784 8.679855 10.593600 11.081180 2.782634 2.120900 7.084236 7.087709 2.161525 3.290935 1.098454 2.676976 3.961244 6.054855 4.769359 2.674409 6.569416 4.729092 6.009026 8.010970 8.335780 8.796817 8.127657 10.231815 2.418786 3.061009 4.023143 4.057741 1.767912 0.000000 3.577595 8.768081 8.436104 10.735579 11.346474 2.784115 2.122208 7.644388 7.940635 3.292148 2.161529 2.678319 1.098456 3.948734 6.381552 5.179812 2.675475 6.547053 4.242191 5.623715 7.982822 8.803830 9.026434 8.775631 10.449300 4.039121 4.029335 3.067487 2.432825 3.681896 2.481141 0.000000 4.480818 9.205714 9.082721 11.386131 11.738872 3.395744 2.111358 8.040235 8.213874 3.876765 2.143228 3.361278 1.096794 4.566490 6.867901 5.640080 2.643680 7.145932 4.999961 6.332819 8.573882 9.230736 9.533946 8.778770 10.955745 4.881742 4.182381 2.437996 2.461060 4.201396 3.680348 1.768415 0.000000 4.505535 3.523979 5.744759 7.103595 6.919690 2.619057 4.798589 2.730611 2.597285 2.561803 3.718748 4.082629 4.868372 2.135337 2.167731 1.082267 6.206217 3.406955 3.387390 3.876182 4.668148 4.100568 4.910841 3.540039 6.333484 2.485760 2.280132 3.626606 4.309218 4.476490 4.640025 5.365657 5.685699 0.000000 6.933686 9.521937 11.220088 13.160952 13.341578 4.846266 2.112468 9.194379 8.891907 4.075208 4.578781 2.667548 3.367437 6.229900 8.304425 6.905735 1.095712 8.997020 7.139622 8.489079 10.479765 10.543257 11.166608 9.600245 12.627551 4.731074 4.254251 4.792600 5.458264 2.430332 3.041004 3.689750 3.644775 6.481746 0.000000 6.491103 10.204658 11.087772 13.242341 13.498678 4.846724 2.112589 9.506839 9.388476 4.579561 4.074512 3.367375 2.667595 6.224232 8.475925 7.112017 1.095745 8.985538 6.919610 8.300080 10.464648 10.809395 11.295739 9.996016 12.753178 5.458278 4.791501 4.262254 4.724556 3.645686 3.688626 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1.098365 5.248221 5.845301 5.697237 6.892278 7.597570 7.832351 8.222297 9.065413 9.230217 3.813942 9.877725 10.381834 10.394130 6.792689 3.009800 3.128137 1.808059 0.000000 7.835665 2.705643 7.542256 7.953911 6.551064 5.976499 7.644526 3.563761 2.123260 5.459693 6.995975 6.791515 8.055497 5.482716 4.307658 4.211915 8.911694 5.632096 6.539423 6.614551 6.304944 4.387263 5.698526 1.102157 6.648704 5.048821 4.863830 6.640732 7.597515 6.728959 7.416913 8.645725 8.817847 3.444231 8.817795 9.572112 9.541693 7.625595 2.526714 4.240429 1.819927 1.802360 0.000000 8.721448 6.633194 3.760215 0.997272 2.346155 9.683672 12.566422 5.609895 6.884539 10.406016 10.620826 11.796682 11.979372 8.287330 6.123470 7.538340 13.961469 5.401066 7.707708 6.378785 3.929363 4.360022 3.258304 7.607252 1.940705 9.920997 10.626050 10.850484 10.285481 12.412162 11.752759 11.954198 12.709488 8.212115 14.454759 14.562835 14.115300 6.213279 7.480300 4.478570 7.889755 7.089062 8.557737 0.000000 0.4251643 0.1041872 0.0858667 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= 273 273 274 275 275 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 14431 LenP2D= 44769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.48D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1238.56550749051 -1236.72434496019 1.841162530315 -1238.42648433417 -1.702139373975 -1239.08646641466 -0.659982080486 -1239.12956754173 -0.043101127073 -1239.16059898484 -0.031031443115 -1239.16757838698 -0.006979402137 -1239.16860725208 -0.001028865096 -1239.16892548777 -0.000318235692 -1239.16895839049 -0.000032902718 -1239.16896341959 -0.000005029106 -1239.16888687570 0.000076543897 -1239.16888612961 0.000000746082 -1239.16888734385 -0.000001214236 -1239.16888737724 -0.000000033390 -1239.16888745909 -0.000000081854 -1239.16888746619 -0.000000007093 -1239.16888746648 -0.000000000293 -1239.16888746662 -0.000000000144 -1239.16888746662 0.000000000000 -1239.16888747 20 1.235254663351e+03 -7.383077837902e+03 2.666206635043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73121834e+00 1.22122495e+00 1.05929388e+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 9 8 8 8 8 7 7 7 7 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 -0.033164273 -0.035000460 -0.001838146 0.011513380 0.030411356 -0.028479245 0.012637247 -0.068108502 0.002389669 0.008241708 -0.021760902 -0.017345734 0.042468714 0.037021005 0.021750295 -0.002113347 -0.010105003 -0.011309015 -0.001887373 0.005623555 0.004768153 -0.011559658 -0.066612605 0.017983146 0.017027083 0.024552086 -0.018256007 -0.002409682 -0.002105914 0.003061514 -0.008975406 -0.001533997 -0.002164695 0.005316333 0.005993160 0.004956774 0.005606592 0.002222044 0.009126860 -0.026558212 0.021236145 0.001085187 -0.006041309 0.010190128 -0.002089037 0.011351482 0.006740153 -0.001644090 -0.004745155 0.007858025 0.006708315 0.025177423 0.005748973 0.000539158 0.050182127 0.011198660 0.003887415 -0.015033611 -0.004579416 0.001190984 -0.003813463 0.039309224 -0.003034654 -0.010927100 0.054562217 0.000646714 -0.022271545 -0.027567835 -0.000703943 -0.002560296 0.006432277 0.020585651 -0.037953306 -0.016561699 -0.008050305 0.005533791 -0.001712322 -0.002822963 -0.001842459 0.011474659 0.005512683 -0.001870416 0.006746819 0.008480203 0.004924038 -0.004103855 -0.002765344 -0.003157376 0.005370846 -0.000410725 0.000550208 -0.009298300 -0.010680264 0.000326666 -0.010340709 -0.009059325 -0.004541244 0.000504539 0.004530886 -0.006744757 0.005871937 0.000253779 -0.000684389 0.005504014 -0.002837304 -0.002072170 -0.002606489 0.005085697 -0.004465562 -0.009332039 -0.010237443 0.007113310 -0.003564328 -0.000798965 -0.014739031 -0.017572029 0.000593877 0.004562576 0.005500525 -0.001512062 0.001100088 -0.001773043 0.011347182 0.002854626 -0.000096036 -0.000659238 0.000989512 0.005669360 0.001052247 0.012654238 -0.001406222 0.001162111 0.068108502 0.016462280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1239.22191877510 -1239.22195872386 -0.000039948760 -1239.22195864820 0.000000075657 -1239.22195894163 -0.000000293421 -1239.22195906814 -0.000000126511 -1239.22195908816 -0.000000020021 -1239.22195909395 -0.000000005789 -1239.22195909409 -0.000000000146 -1239.22195909415 -0.000000000063 -1239.22195909413 0.000000000025 -1239.22195909 10 1.233533082683e+03 -7.297572918030e+03 2.624751983898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -24.285731 -18.792468 -18.789762 -18.742491 -18.719744 -14.202401 -14.083122 -14.044136 -14.008482 -10.021812 -10.000175 -9.985463 -9.983603 -9.977248 -9.974664 -9.967404 -9.955457 -9.943335 -9.942334 -9.939352 -9.935868 -9.930364 -9.926162 -9.925769 -9.924820 -1.113116 -1.055920 -0.997678 -0.921842 -0.913630 -0.908618 -0.898864 -0.854215 -0.802031 -0.797212 -0.734071 -0.721570 -0.718998 -0.701322 -0.672804 -0.669701 -0.622604 -0.618969 -0.601972 -0.586163 -0.564600 -0.554260 -0.536771 -0.527315 -0.512576 -0.505352 -0.494919 -0.474000 -0.460684 -0.454644 -0.441872 -0.436651 -0.435541 -0.434585 -0.423915 -0.421109 -0.414991 -0.411031 -0.406251 -0.404375 -0.397465 -0.395644 -0.389764 -0.378387 -0.372990 -0.370124 -0.367470 -0.356011 -0.348251 -0.338463 -0.332204 -0.328685 -0.324654 -0.324355 -0.319177 -0.316621 -0.309183 -0.270569 -0.266020 -0.254439 -0.245424 -0.238268 -0.216770 -0.202878 -0.192297 -0.183019 -0.180121 -0.109920 -0.084971 -0.077432 -0.036133 -0.018931 -0.010811 0.026464 0.042499 0.052224 0.058638 0.061137 0.066498 0.069528 0.073795 0.083401 0.085261 0.093839 0.107317 0.112801 0.115811 0.118754 0.122726 0.127669 0.134273 0.136644 0.139905 0.149709 0.153098 0.154618 0.161755 0.164122 0.170181 0.172039 0.179212 0.180143 0.187105 0.188786 0.191795 0.203006 0.203993 0.209857 0.221404 0.222523 0.226408 0.232986 0.243445 0.245650 0.255249 0.260390 0.261186 0.265854 0.278118 0.286878 0.291530 0.296680 0.303800 0.309417 0.312023 0.315926 0.318914 0.324971 0.334378 0.339362 0.342415 0.346426 0.354442 0.356628 0.358439 0.362114 0.365390 0.372744 0.382116 0.388064 0.393989 0.406424 0.411200 0.423074 0.427344 0.433738 0.447440 0.454563 0.463316 0.465786 0.473196 0.481126 0.485690 0.490907 0.512579 0.516610 0.529048 0.538719 0.548725 0.552138 0.563228 0.570812 0.579358 0.593685 0.598662 0.613836 0.614886 0.625132 0.639264 0.665280 0.665551 0.677267 0.681825 0.699824 0.719088 0.727970 0.740643 0.751455 0.774719 0.789865 0.798398 0.810880 0.812089 0.815957 0.839629 0.846379 0.857149 0.871264 0.876125 0.884196 0.895878 0.903375 0.915973 0.923760 0.929786 0.946124 0.952120 0.967494 0.978719 0.988885 1.002045 1.005280 1.019052 1.025648 1.033335 1.046084 1.053584 1.069324 1.073718 1.081720 1.101961 1.107656 1.111129 1.121868 1.132411 1.140747 1.141620 1.151926 1.169483 1.186297 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13098 0.86133 1.02474 0.92145 1.28587 1.23374 1.39684 0.43080 0.40951 0.50716 1.13276 0.85892 0.98356 0.95991 0.96290 1.04046 1.28439 0.25126 0.34438 0.44554 1.13254 0.85915 0.97507 0.86548 1.31744 1.04756 1.00062 0.43517 0.23073 0.36632 1.13241 0.85928 0.96011 0.89557 1.05187 1.12258 1.25996 0.25519 0.34395 0.50537 1.13253 0.85919 0.97269 0.85940 1.19683 1.13499 1.04508 0.35850 0.32850 0.39372 1.15916 0.83107 0.81186 0.74825 0.94374 1.00896 1.12027 0.09292 0.13160 0.31460 1.15941 0.83091 0.83416 0.73207 0.89861 0.98973 1.12146 0.05611 0.14778 0.29734 1.15939 0.83074 0.83816 0.75365 0.98825 0.89756 1.11742 0.02710 0.18093 0.40566 1.15968 0.83065 0.87356 0.73527 0.98893 0.90463 1.02404 0.14480 0.25118 0.18423 1.17430 0.81416 0.73149 0.64455 0.90424 0.80512 0.93145 0.09488 0.11335 0.18149 1.17430 0.81414 0.73174 0.65306 0.84364 0.94418 0.85375 0.05703 0.17960 0.13599 1.17433 0.81415 0.73044 0.64301 0.84316 0.92630 0.86345 0.04453 0.18726 0.15280 1.17433 0.81418 0.73256 0.62352 0.88928 0.81215 0.93343 0.09364 0.09141 0.21147 1.17435 0.81398 0.76049 0.35427 0.85418 0.92026 0.80894 -0.11447 -0.07682 0.20514 1.17432 0.81378 0.75751 0.35858 0.89535 0.87511 0.82271 -0.11574 -0.16457 0.19259 1.17421 0.81400 0.73434 0.55324 0.89514 0.91381 0.85406 0.07491 0.19722 0.32127 1.17429 0.81433 0.73487 0.68504 0.79955 0.94617 0.93103 0.09322 0.22364 0.21248 1.17430 0.81379 0.74660 0.49869 0.91973 0.88636 0.81475 -0.07687 -0.18764 0.24762 1.17445 0.81384 0.76936 0.35698 0.85030 0.77554 0.87960 0.03029 -0.04428 0.20767 1.17432 0.81397 0.74896 0.60120 0.90787 0.97399 0.75541 0.16440 0.21414 0.22022 1.17451 0.81374 0.77624 0.34933 0.90348 0.87128 0.73123 0.05602 0.07249 0.17932 1.17437 0.81388 0.76314 0.55782 0.86600 0.98944 0.73855 0.14992 0.12783 0.18791 1.17427 0.81392 0.74097 0.48848 0.88207 0.89029 0.85910 -0.06423 -0.17710 0.27319 1.17431 0.81424 0.74502 0.69449 0.97297 0.95274 0.74911 0.21162 0.18125 0.06670 1.17461 0.81384 0.80254 0.24950 0.91561 0.79680 0.73501 0.15496 0.07706 0.17846 0.51503 0.27041 0.51057 0.27981 0.51107 0.27187 0.51162 0.23411 0.51457 0.27097 0.50850 0.29703 0.50874 0.28943 0.51426 0.26902 0.51907 0.25919 0.51281 0.26281 0.51261 0.25950 0.50876 0.29748 0.49954 0.19023 0.49223 0.16489 0.49214 0.17392 0.50852 0.23937 0.50504 0.20724 0.50672 0.23747 0.47515 0.14973 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 F O O O O N N N N 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 -0.202429 -0.264084 -0.230082 -0.386284 -0.281414 -0.162430 -0.067566 -0.198847 -0.096958 -0.395027 -0.387414 -0.379425 -0.375971 0.299684 0.390342 -0.532197 -0.614613 0.162670 0.186240 -0.574474 0.072357 -0.368853 0.119029 -0.562447 0.101606 0.214565 0.209623 0.217053 0.254277 0.214457 0.194473 0.201826 0.216720 0.221745 0.224381 0.227893 0.193755 0.310230 0.342881 0.333936 0.252108 0.287725 0.255811 0.375128 0.00000 -3.74319313e+00 2.34566066e+00 5.02198589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.5142 5.9621 1.2765 11.3003 -154.8403 -152.8034 -144.4572 -4.4751 5.9419 4.2991 -4.1400 -2.1031 6.2431 -4.4751 5.9419 4.2991 -170.7761 38.5102 -6.1144 -57.6900 -73.3631 -10.1071 11.7818 -3.7422 19.2276 38.8810 -11233.7386 -2824.8289 -382.3097 -446.8490 203.1687 29.2866 139.7534 147.1200 56.1771 -2690.0021 -2073.5982 -503.2898 17.6063 111.2177 36.7065 0 -1239.2219591 5.003E-9 2.677E-5 -3.0780125,-1.5635988,4.6416113,-3.3271074,4.4176544,3.1962594 C01 [X(C16H19F1N4O4)] -3.7431931 2.3456607 0.5021986 @ -0.000003799 -0.000003380 0.000003395 0.000024935 0.000020069 -0.000004670 -0.000016904 0.000014021 0.000000130 0.000016829 -0.000052404 0.000006900 0.000015078 -0.000004679 0.000004356 0.000003602 0.000035361 0.000074383 0.000008248 -0.000003605 -0.000016408 -0.000016179 -0.000032929 -0.000089475 -0.000009803 -0.000088007 0.000043391 0.000014455 -0.000041544 -0.000001978 0.000030055 0.000015443 -0.000063408 -0.000014565 -0.000002226 0.000015659 -0.000008580 -0.000002665 0.000016210 -0.000066276 -0.000043829 -0.000029411 -0.000052944 0.000095818 0.000017958 0.000091722 0.000019934 -0.000008924 0.000009263 0.000010007 0.000019486 -0.000011469 -0.000023608 0.000008126 -0.000003953 -0.000005917 0.000007677 0.000027825 0.000023584 -0.000007271 0.000068826 -0.000033195 0.000006937 0.000032740 0.000045139 0.000034569 -0.000069319 -0.000028980 0.000010410 -0.000012656 0.000002119 -0.000003352 -0.000009899 0.000064827 -0.000034666 -0.000001993 0.000007324 0.000000159 -0.000005260 0.000004862 0.000004386 -0.000004087 0.000000370 0.000006992 0.000002015 -0.000000733 0.000008802 -0.000004072 0.000003646 0.000001720 -0.000000991 -0.000002562 -0.000010256 0.000000592 -0.000009479 -0.000006166 -0.000004092 0.000004271 0.000000567 -0.000021680 0.000003046 0.000013084 0.000000590 -0.000000236 -0.000000580 -0.000000115 -0.000006548 0.000000006 -0.000004119 -0.000006446 -0.000007970 -0.000008473 -0.000005835 -0.000001411 -0.000001761 0.000010997 -0.000011299 -0.000013020 0.000008925 -0.000005368 -0.000002793 -0.000002762 0.000000591 0.000011558 0.000008496 -0.000007550 -0.000006557 0.000003574 0.000007081 0.000017028 -0.000000263 -0.000002812 331.19400319999977 AuxInfo=1/0/N:17,12,13,10,11,20,16,22,18,23,19,15,14,21,25,1,8,7,6,3,4,5;24,9,2/E:(2,3)(4,5);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,22.1;3.1/rA:44FO1O1OO1NNN2NCCCCC3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s6;s6;s7s10;s7s11;s6;s8;s14s15;s7;s15;s1s14;s18s19;s3s18;s8;s21s22;s9;s4s5s23;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s9;s22;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000145905 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H19FN4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.19400319999977 0 1 AuxInfo=1/0/N:17,12,13,10,11,20,16,22,18,23,19,15,14,21,25,1,8,7,6,3,4,5;24,9,2/E:(2,3)(4,5);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,22.1;3.1/rA:44FO1O1OO1NNN2NCCCCC3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s6;s6;s7s10;s7s11;s6;s8;s14s15;s7;s15;s1s14;s18s19;s3s18;s8;s21s22;s9;s4s5s23;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s9;s22;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5216.inp" -scrdir="/scratch/" chk=000145905-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 000145905 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 19 16 16 16 16 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000032 0.075017 0.019839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.919962e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2200.0659165343 288 676 288 92 92 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 44 44 44 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 0 331.19400319999977 AuxInfo=1/0/N:17,12,13,10,11,20,16,22,18,23,19,15,14,21,25,1,8,7,6,3,4,5;24,9,2/E:(2,3)(4,5);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,22.1;3.1/rA:44FO1O1OO1NNN2NCCCCC3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s6;s6;s7s10;s7s11;s6;s8;s14s15;s7;s15;s1s14;s18s19;s3s18;s8;s21s22;s9;s4s5s23;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s9;s22;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.943936 0.000000 5.051521 6.372380 0.000000 7.726774 6.143521 2.796705 0.000000 8.615670 4.505430 4.364601 2.313607 0.000000 2.859687 6.698458 6.508580 8.715210 8.863274 0.000000 5.053081 8.888675 9.373678 11.602506 11.640128 2.891957 0.000000 5.598499 2.547120 4.137038 4.827407 4.129776 4.953998 7.594829 0.000000 6.801448 1.322101 5.885040 6.235740 4.986574 5.434680 7.652839 1.758069 0.000000 4.309063 6.427694 7.543673 9.477343 9.299059 1.477687 2.486044 5.211350 5.207004 0.000000 2.895947 7.992563 7.232241 9.637712 9.950073 1.490972 2.475755 6.151603 6.693509 2.471713 0.000000 5.003249 7.791878 8.827017 10.858518 10.751058 2.478918 1.478368 6.693866 6.627487 1.540672 2.883065 0.000000 3.880198 9.100449 8.564774 10.992672 11.305035 2.492077 1.481877 7.433892 7.826729 2.898315 1.535443 2.423637 0.000000 2.452914 5.825998 5.140720 7.316960 7.532927 1.402528 4.292964 3.777777 4.594724 2.488999 2.514164 3.757540 3.775327 0.000000 4.198136 3.829355 3.716898 5.214137 5.093949 3.773041 6.564204 1.402764 2.799032 4.318360 4.917862 5.778564 6.229583 2.480216 0.000000 3.718953 4.409289 4.889468 6.619105 6.467388 2.476389 5.173982 2.478720 3.172419 2.907604 3.722007 4.390062 4.956793 1.424134 1.420553 0.000000 6.225269 10.179063 10.739049 12.995767 13.047306 4.303709 1.476391 8.998928 8.981667 3.815343 3.808755 2.457197 2.462600 5.703889 7.984024 6.595083 0.000000 3.710556 4.923178 2.404947 4.422293 4.929784 4.307131 7.198368 2.399479 4.073555 5.203833 5.236313 6.561540 6.585062 2.905458 1.429021 2.484608 8.601076 0.000000 1.416257 6.546495 4.218037 6.712089 7.361657 2.485035 5.224102 4.184869 5.415295 3.812148 3.092577 4.878555 4.350725 1.437397 2.783545 2.420170 6.558591 2.435630 0.000000 2.398655 6.201380 2.832063 5.381563 6.235994 3.767376 6.582220 3.689557 5.231689 4.963687 4.437808 6.144200 5.734763 2.489701 2.433400 2.822818 7.930823 1.417778 1.386226 0.000000 4.912975 5.128318 1.274028 2.941292 3.797775 5.806863 8.698535 2.864955 4.611357 6.676524 6.698016 8.040436 8.055414 4.405784 2.578962 3.878661 10.096794 1.500944 3.797502 2.517877 0.000000 6.402389 2.741248 3.682236 3.664144 2.785839 6.174189 8.890103 1.346688 2.576785 6.526358 7.328328 7.993833 8.646344 4.908117 2.428602 3.727572 10.295973 2.786572 5.029197 4.203422 2.486614 0.000000 6.186132 4.118645 2.454309 2.420553 2.430485 6.587902 9.434007 2.415227 3.934859 7.203693 7.623205 8.637135 8.980641 5.215953 2.897948 4.318074 10.846012 2.503667 4.938065 3.812170 1.480391 1.400437 0.000000 7.029221 2.395438 6.459303 6.959057 5.719097 5.480297 7.492380 2.579634 1.515387 5.224036 6.514135 6.673156 7.705552 4.777561 3.339341 3.457580 8.846206 4.600647 5.688798 5.634280 5.233663 3.424576 4.676647 0.000000 7.535125 4.781866 3.106502 1.393008 1.264340 8.068062 10.913403 3.700329 4.950204 8.663446 9.092585 10.094100 10.454586 6.694034 4.367727 5.785061 12.321973 3.924943 6.349327 5.141045 2.641855 2.423804 1.481707 5.694226 0.000000 4.671564 5.682149 7.305126 9.024279 8.719766 2.114924 3.424381 4.678740 4.553260 1.104763 3.414630 2.159830 3.863939 2.636717 3.947222 2.647653 4.609071 4.955111 3.968147 4.931056 6.354401 5.970989 6.734323 4.835282 8.152337 0.000000 4.960254 6.275397 7.900815 9.720836 9.372133 2.149215 2.781655 5.249275 5.030831 1.114745 2.815767 2.174239 3.364880 2.979980 4.511329 3.123619 4.104651 5.527430 4.358655 5.429044 6.968127 6.591573 7.379857 4.746073 8.821550 1.805025 0.000000 3.683115 7.970546 7.577678 9.886726 10.062278 2.130501 2.744556 6.240535 6.649363 2.770037 1.112321 3.310958 2.165902 2.984344 5.119415 3.930845 4.078226 5.552950 3.682678 4.906955 6.985452 7.437051 7.815355 6.219912 9.271149 3.787418 2.654385 0.000000 2.117162 8.395640 6.731890 9.293327 9.850158 2.129089 3.424723 6.314379 7.115915 3.413159 1.098147 3.862252 2.169180 2.665591 4.984765 4.011277 4.620167 4.996922 2.687762 3.973176 6.376364 7.370304 7.462523 6.986795 8.895737 4.224708 3.816839 1.796804 0.000000 6.070210 7.870503 9.634318 11.502999 11.200236 3.424212 2.114548 7.117651 6.779089 2.166504 3.879536 1.106026 3.381882 4.607671 6.373362 4.992364 2.656624 7.307908 5.834976 7.040560 8.761186 8.435935 9.214950 6.789015 10.645181 2.508252 2.447880 4.119015 4.907562 0.000000 4.864344 8.067835 8.754677 10.813607 10.830409 2.776824 2.160343 6.903473 6.965162 2.174365 3.306485 1.120651 2.718081 3.926291 5.940202 4.646769 2.790950 6.596805 4.862884 6.100120 8.037001 8.139295 8.691987 7.231228 10.125979 2.431404 3.090438 4.009503 4.089576 1.800522 0.000000 3.647095 9.399959 8.487701 10.964222 11.414560 2.798504 2.162710 7.663615 8.171493 3.327766 2.176840 2.723507 1.119471 3.953992 6.408715 5.218022 2.791336 6.631199 4.317633 5.677970 8.062540 8.818596 9.058418 8.242253 10.511200 4.087150 4.060626 3.089792 2.466821 3.732992 2.536780 0.000000 4.416669 10.012610 9.211315 11.719293 12.106842 3.436685 2.115271 8.291429 8.716686 3.890071 2.161801 3.379315 1.105483 4.628946 7.068860 5.837219 2.665991 7.341144 5.055389 6.409854 8.781829 9.484022 9.765051 8.471160 11.229769 4.909271 4.170565 2.452174 2.513028 4.210943 3.729908 1.800377 0.000000 4.606748 4.054315 5.861557 7.342634 6.878538 2.697041 4.959678 2.749118 2.770469 2.545285 3.971337 4.055013 5.056263 2.163925 2.190739 1.093452 6.343951 3.475185 3.413291 3.915717 4.766438 4.093384 4.955902 2.913148 6.366539 2.160957 2.518416 4.026415 4.513911 4.440831 4.466461 5.438549 5.958861 0.000000 7.101060 10.203819 11.386262 13.509243 13.385189 4.891797 2.121006 9.284729 9.057587 4.090122 4.590862 2.702237 3.412776 6.274039 8.394363 6.981497 1.104712 9.156213 7.279435 8.622239 10.651615 10.609069 11.280071 8.888646 12.745082 4.768627 4.222863 4.725724 5.508029 2.425663 3.154584 3.803084 3.664737 6.565215 0.000000 6.558252 10.973064 11.234746 13.586624 13.716162 4.893800 2.119059 9.689793 9.737318 4.599223 4.082525 3.406710 2.699929 6.279261 8.627162 7.254126 1.104404 9.166189 7.024978 8.408523 10.657505 10.978561 11.474255 9.485609 12.955708 5.502584 4.764234 4.208607 4.773035 3.659981 3.797709 3.141561 2.427785 7.058021 1.786810 0.000000 6.251940 10.563024 10.857780 13.147194 13.302517 4.622263 2.177576 9.333047 9.401533 4.242360 4.239806 2.791963 2.801557 5.974166 8.276390 6.934318 1.118864 8.803851 6.704235 8.063270 10.274930 10.592065 11.075014 9.429304 12.536909 4.887176 4.767344 4.748045 4.914138 3.071126 2.661588 2.667254 3.091171 6.772605 1.799926 1.799185 0.000000 2.635684 7.074094 2.471651 5.233905 6.475508 4.652937 7.356581 4.556386 6.191092 5.935788 5.132507 7.016876 6.363594 3.482559 3.421515 3.918042 8.648706 2.160015 2.169096 1.095371 2.685517 4.833318 4.142845 6.612727 5.282151 5.941659 6.439904 5.643053 4.478409 7.964976 6.895717 6.207347 6.944719 5.011048 9.415148 9.062820 8.713619 0.000000 6.425762 2.004687 6.154501 6.775739 5.716088 4.827947 6.923730 2.146279 1.045528 4.452362 6.179160 5.794206 7.181240 4.138197 2.772643 2.782848 8.197606 4.132597 5.101514 5.119929 4.899925 3.183576 4.438485 2.153545 5.565409 3.677566 4.393197 6.238338 6.683292 5.909058 6.068804 7.467987 8.131049 2.225527 8.248021 9.015748 8.559874 6.132721 0.000000 7.465933 2.184415 4.619107 3.992094 2.437334 7.028648 9.636299 2.079467 2.555006 7.212783 8.225159 8.671478 9.511993 5.835647 3.385493 4.555443 11.022139 3.885235 6.078787 5.300520 3.499748 1.101896 2.183058 3.439441 2.613316 6.582437 7.200008 8.279860 8.346297 9.003147 8.847219 9.717650 10.368955 4.716541 11.249488 11.738690 11.343725 5.929165 3.324370 0.000000 6.185179 3.316914 6.220530 7.148418 6.231917 4.591896 6.608390 2.669235 2.164840 4.443382 5.512325 5.922400 6.746290 3.951839 2.946228 2.778329 7.999077 4.188865 4.908540 5.016107 5.055186 3.736996 4.810063 1.100251 5.998104 4.242225 3.912422 5.160396 5.981011 6.136200 6.543702 7.337609 7.461368 2.263497 8.112289 8.574907 8.619046 6.021805 2.482782 4.046429 0.000000 7.526834 2.579693 6.311446 6.520601 5.160198 6.283226 8.409396 2.800290 2.109296 6.183807 7.234355 7.665246 8.518472 5.448909 3.730694 4.153416 9.794487 4.778351 6.169663 5.912323 5.138968 3.255673 4.422060 1.098366 5.248221 5.845300 5.697237 6.892277 7.597570 7.832351 8.222297 9.065413 9.230216 3.813942 9.877725 10.381834 10.394129 6.792689 3.009800 3.128138 1.808059 0.000000 7.835665 2.705643 7.542255 7.953911 6.551064 5.976499 7.644526 3.563762 2.123260 5.459694 6.995975 6.791515 8.055497 5.482716 4.307659 4.211915 8.911694 5.632095 6.539423 6.614552 6.304944 4.387263 5.698526 1.102157 6.648704 5.048821 4.863830 6.640732 7.597515 6.728959 7.416914 8.645725 8.817847 3.444231 8.817795 9.572112 9.541693 7.625595 2.526713 4.240429 1.819927 1.802359 0.000000 8.721447 6.633194 3.760215 0.997271 2.346155 9.683673 12.566422 5.609895 6.884538 10.406016 10.620825 11.796682 11.979372 8.287330 6.123469 7.538339 13.961468 5.401066 7.707708 6.378785 3.929362 4.360022 3.258304 7.607252 1.940705 9.920997 10.626050 10.850484 10.285480 12.412162 11.752759 11.954197 12.709488 8.212115 14.454759 14.562834 14.115299 6.213279 7.480299 4.478569 7.889755 7.089063 8.557736 0.000000 C16H19FN4O4 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 0 331.19400319999977 AuxInfo=1/0/N:17,12,13,10,11,20,16,22,18,23,19,15,14,21,25,1,8,7,6,3,4,5;24,9,2/E:(2,3)(4,5);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,22.1;3.1/rA:44FO1O1OO1NNN2NCCCCC3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s6;s6;s7s10;s7s11;s6;s8;s14s15;s7;s15;s1s14;s18s19;s3s18;s8;s21s22;s9;s4s5s23;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s9;s22;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4251643 0.1041872 0.0858667 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= 17766 NPrTT= 91533 LenC2= 14431 LenP2D= 44769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.48D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1238.64783968790 -1236.62000386676 2.027835821138 -1237.57288001127 -0.952876144502 -1236.23056434157 1.342315669696 -1239.02006292372 -2.789498582153 -1239.04204433752 -0.021981413794 -1239.19745898514 -0.155414647623 -1239.21805675478 -0.020597769640 -1239.22160175460 -0.003544999819 -1239.22195092486 -0.000349170255 -1239.22202222240 -0.000071297545 -1239.22203651496 -0.000014292564 -1239.22204007250 -0.000003557537 -1239.22193379503 0.000106277473 -1239.22193202361 0.000001771414 -1239.22193416559 -0.000002141972 -1239.22193431014 -0.000000144553 -1239.22193449499 -0.000000184853 -1239.22193451371 -0.000000018715 -1239.22193451458 -0.000000000877 -1239.22193451471 -0.000000000130 -1239.22193451469 0.000000000027 -1239.22193451 22 1.233533230738e+03 -7.297573284213e+03 2.624752202426e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048334. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 9.37D+02 1.63D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 4.01D+02 3.00D+00. 132 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.10D+00 1.25D-01. 132 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 8.49D-04 2.58D-03. 100 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.44D-07 3.13D-05. 20 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.73D-11 4.04D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 3.66D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 650 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.358 -7.684 248.582 -7.397 -3.530 122.190 658.177 -13.548 572.440 -21.151 -18.529 203.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5115S 2017-07-21T11:19:01.000+02:00 -24.28573 -18.79247 -18.78976 -18.74249 -18.71974 -14.20240 -14.08312 -14.04413 -14.00847 -10.02181 -10.00017 -9.98546 -9.98360 -9.97725 -9.97466 -9.96741 -9.95546 -9.94333 -9.94233 -9.93935 -9.93587 -9.93036 -9.92616 -9.92577 -9.92483 -1.11311 -1.05592 -0.99768 -0.92184 -0.91363 -0.90862 -0.89886 -0.85421 -0.80203 -0.79721 -0.73407 -0.72157 -0.71900 -0.70132 -0.67281 -0.66970 -0.62260 -0.61897 -0.60197 -0.58616 -0.56460 -0.55426 -0.53677 -0.52731 -0.51258 -0.50535 -0.49492 -0.47400 -0.46068 -0.45464 -0.44187 -0.43665 -0.43554 -0.43458 -0.42391 -0.42111 -0.41499 -0.41103 -0.40625 -0.40437 -0.39746 -0.39565 -0.38976 -0.37839 -0.37299 -0.37012 -0.36747 -0.35601 -0.34825 -0.33846 -0.33220 -0.32868 -0.32465 -0.32435 -0.31918 -0.31662 -0.30918 -0.27057 -0.26602 -0.25444 -0.24542 -0.23827 -0.21677 -0.20288 -0.19229 -0.18301 -0.18012 -0.10992 -0.08497 -0.07743 -0.03613 -0.01893 -0.01081 0.02647 0.04250 0.05223 0.05864 0.06114 0.06650 0.06953 0.07380 0.08340 0.08527 0.09384 0.10732 0.11280 0.11581 0.11876 0.12273 0.12767 0.13428 0.13665 0.13990 0.14971 0.15310 0.15462 0.16176 0.16412 0.17018 0.17204 0.17922 0.18014 0.18711 0.18879 0.19180 0.20300 0.20400 0.20986 0.22141 0.22252 0.22640 0.23299 0.24344 0.24567 0.25526 0.26039 0.26119 0.26586 0.27812 0.28689 0.29153 0.29671 0.30382 0.30941 0.31203 0.31593 0.31893 0.32498 0.33438 0.33936 0.34241 0.34643 0.35444 0.35663 0.35845 0.36212 0.36540 0.37275 0.38212 0.38807 0.39400 0.40643 0.41120 0.42309 0.42734 0.43375 0.44744 0.45457 0.46332 0.46579 0.47322 0.48113 0.48570 0.49091 0.51258 0.51662 0.52905 0.53872 0.54874 0.55216 0.56323 0.57084 0.57938 0.59369 0.59869 0.61384 0.61489 0.62513 0.63926 0.66528 0.66557 0.67728 0.68183 0.69983 0.71910 0.72798 0.74065 0.75147 0.77472 0.78987 0.79840 0.81088 0.81210 0.81597 0.83963 0.84638 0.85715 0.87127 0.87614 0.88420 0.89588 0.90337 0.91598 0.92376 0.92978 0.94613 0.95212 0.96750 0.97872 0.98888 1.00204 1.00528 1.01904 1.02565 1.03333 1.04608 1.05358 1.06931 1.07370 1.08171 1.10196 1.10766 1.11113 1.12187 1.13241 1.14075 1.14163 1.15193 1.16949 1.18632 1.20046 1.20394 1.22418 1.23121 1.28813 1.31907 1.34725 1.36086 1.42192 1.47816 1.50474 1.51134 1.57409 1.60506 1.67153 1.72635 1.76324 1.94209 22.25410 22.43978 22.48923 22.49425 22.52478 22.54951 22.56191 22.57221 22.58147 22.61230 22.63886 22.65543 22.68697 22.71931 22.72626 22.77773 31.31297 31.49728 31.50901 31.55711 41.46715 41.49257 41.56484 41.58753 52.98506 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 F O O O O N N N N 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 -0.202438 -0.264090 -0.230087 -0.386281 -0.281412 -0.162493 -0.067543 -0.198868 -0.096964 -0.394967 -0.387273 -0.379504 -0.375992 0.299645 0.390439 -0.532177 -0.614614 0.162694 0.186245 -0.574498 0.072432 -0.368879 0.118987 -0.562427 0.101603 0.214563 0.209610 0.217004 0.254247 0.214480 0.194472 0.201821 0.216726 0.221704 0.224378 0.227892 0.193747 0.310242 0.342883 0.333938 0.252096 0.287719 0.255811 0.375129 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 23 24 25 F O O O O N N N N C C C C C C C C C C C C C C C C -0.202438 -0.264090 -0.230087 -0.011152 -0.281412 -0.162493 -0.067543 -0.198868 0.245919 0.029206 0.083979 0.029448 0.042554 0.299645 0.390439 -0.310472 0.031402 0.162694 0.186245 -0.264256 0.072432 -0.034941 0.118987 0.233198 0.101603 0.00000 -3.77037732e+00 2.30202097e+00 5.00340190e-01 3.83358242e+02 -7.68413769e+00 2.48581848e+02 -7.39706414e+00 -3.52958353e+00 1.22190282e+02 -5.0715 -0.0007 0.0004 0.0006 0.9314 4.3319 20.2399 28.4108 38.4201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1390 28.3632 38.4114 43.2339 57.5027 69.8084 84.8216 100.2471 120.9057 147.9661 158.0135 172.1526 190.0379 202.7900 218.1578 221.4154 223.8905 254.8833 266.6437 275.7322 296.8944 304.5819 328.9030 344.8924 357.5719 372.7528 377.2206 390.7891 417.5248 444.5961 455.2077 478.5104 485.2987 491.3753 542.5897 568.9162 574.1268 583.1635 592.3335 625.4043 643.8510 684.2157 691.7493 704.5210 719.8992 744.4802 755.4677 776.9323 790.5028 803.8256 850.1060 862.2745 885.2618 926.1849 933.3914 937.0965 971.3126 1005.5165 1031.6573 1043.0879 1050.4100 1069.7638 1077.7414 1079.3394 1087.3307 1110.6608 1125.6628 1129.6438 1146.0333 1150.5332 1162.4874 1181.9581 1203.2950 1214.6822 1229.3598 1241.0859 1254.2265 1270.3920 1288.7643 1294.6201 1304.6276 1335.7897 1350.6075 1357.0002 1365.3080 1373.7015 1377.5220 1383.0980 1395.2556 1411.6539 1429.2844 1432.3167 1452.4351 1454.3908 1456.1953 1458.1072 1462.7495 1464.1207 1473.0877 1475.1845 1480.5765 1497.2166 1530.6562 1547.5051 1576.8230 1604.3340 1626.1616 2851.9092 2863.5587 2877.0068 2912.1505 2943.3784 3021.3288 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