Gaussian 09 GINC-KIMIK2031 CBGUSER 000036858 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 351.1954095999997 0 1 AuxInfo=1/0/N:26,25,19,20,18,16,17,21,14,23,15,12,11,24,10,13,22,1,2,3,9,8,7,6,5,4/E:(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,24.1/rA:40FFFOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s10;s7;s4s8s11;s12;s14;s12;s11;s15;s16s18;s17;s9s20;s1s2s3s15;s4;s5s6s23;s5;s25;s14;s16;s17;s18;s19;s20;s21;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20173.inp" -scrdir="/scratch/" chk=000036858.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 000036858 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 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 7 7 7 8 9 9 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 23 23 23 25 25 25 26 26 26 22 22 22 13 23 24 25 24 8 10 12 13 10 21 11 13 17 14 16 15 27 18 22 19 28 20 29 19 30 31 21 32 33 24 34 35 26 36 37 38 39 40 1.366 1.3659 1.3648 1.3405 1.4363 1.3655 1.4312 1.2235 1.3454 1.3635 1.3943 1.3371 1.3445 1.355 1.3862 1.4091 1.4003 1.3892 1.3893 1.3948 1.0851 1.3948 1.4914 1.3949 1.0868 1.395 1.0847 1.395 1.0866 1.0861 1.391 1.0848 1.0869 1.506 1.0959 1.0958 1.5138 1.0957 1.0957 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 24 8 8 10 7 10 7 7 9 10 10 13 7 7 14 4 4 8 12 12 15 14 14 18 12 12 19 11 11 20 15 15 19 16 16 18 17 17 21 9 9 20 1 1 1 2 2 3 4 4 4 24 24 34 5 5 6 5 5 5 26 26 36 25 25 25 38 38 39 4 5 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 25 10 12 12 13 21 9 11 11 13 17 17 14 16 16 8 11 11 15 27 27 18 22 22 19 28 28 20 29 29 19 30 30 18 31 31 21 32 32 20 33 33 2 3 15 3 15 15 24 34 35 34 35 35 6 23 23 26 36 37 36 37 37 38 39 40 39 40 40 117.8046 115.4868 113.6719 120.0451 126.283 103.4387 112.4238 126.554 105.9906 127.4553 104.0961 117.9483 137.9556 119.6128 119.5839 120.8033 118.5845 128.6128 112.8027 119.6021 122.9103 117.3881 119.9996 120.029 119.9713 119.6012 122.1079 118.2876 117.2328 121.8377 120.9295 120.0013 121.0903 118.9084 119.9926 120.0164 119.9909 118.9218 120.4858 120.5924 126.018 114.2755 119.7065 105.0987 105.5532 113.6275 105.5616 113.5918 112.6318 108.845 109.8191 109.84 108.2 108.2823 111.7827 126.059 108.9727 124.9683 109.0045 109.4649 109.4616 109.7491 109.7465 109.4 110.9579 110.611 110.604 108.8376 108.8429 106.8732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 13 13 13 25 25 24 24 24 10 12 8 8 12 12 8 8 10 10 7 7 21 21 10 10 7 7 9 9 10 10 17 17 10 10 13 13 7 7 16 16 7 7 14 14 12 12 27 27 14 14 22 22 14 14 14 18 18 18 12 12 28 28 11 11 29 29 15 15 30 30 17 17 32 32 4 4 34 34 35 35 5 5 5 36 36 36 37 37 37 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 13 13 23 23 23 24 24 25 25 25 8 8 10 10 10 10 12 12 12 12 13 13 10 10 21 21 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 8 11 24 34 35 6 23 26 36 37 13 13 9 11 9 11 14 16 14 16 4 11 7 11 20 33 13 17 13 17 4 8 4 8 20 29 20 29 15 27 15 27 19 28 19 28 18 22 18 22 19 30 19 30 1 2 3 1 2 3 18 31 18 31 21 32 21 32 16 31 16 31 9 33 9 33 5 6 5 6 5 6 38 39 40 38 39 40 38 39 40 -0.0356 179.995 -179.3348 -61.0529 62.2714 -0.0117 -179.9723 -179.9947 -59.9436 59.9594 0.0058 -179.9986 179.993 -0.0066 -0.0023 179.9981 149.9462 -29.995 -30.0588 150.0 -179.9768 -0.0027 -179.9953 0.0042 0.0009 -179.9978 0.0044 179.9907 -179.9952 -0.0088 179.9698 -0.0011 -0.0122 -179.9831 0.0079 -179.9936 179.9881 -0.0134 -179.9422 -3.6663 -0.0018 176.2741 179.9485 -0.7281 0.0081 179.3315 -0.0008 -179.9912 -176.4799 3.5297 -0.0029 -179.9574 179.9875 0.033 179.9994 -59.9149 60.0347 0.009 120.0947 -119.9558 -0.0118 179.8431 -179.361 0.4939 -0.0035 179.9939 179.9979 -0.0046 0.0093 -179.8457 179.9647 0.1098 -0.001 179.9976 -179.9985 0.0002 178.8987 -1.0623 59.6017 -120.3593 -61.7317 118.3073 -179.9902 -59.0957 59.1133 60.1343 -178.9712 -60.7621 -60.1203 60.7742 178.9832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 13055 LenP2D= 40510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.36D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00037 0.00215 0.00426 0.00603 0.00658 0.01429 0.01586 0.01647 0.02041 0.02092 0.02101 0.02115 0.02123 0.02144 0.02166 0.02172 0.02188 0.02200 0.02235 0.02256 0.02285 0.02332 0.02371 0.02427 0.02657 0.03564 0.03690 0.04415 0.05351 0.05457 0.05633 0.05802 0.06613 0.07352 0.10599 0.11023 0.11215 0.11382 0.13348 0.14104 0.14685 0.15631 0.15884 0.15950 0.15987 0.15994 0.16003 0.16009 0.16018 0.16041 0.21236 0.21517 0.21833 0.21973 0.22234 0.22611 0.22745 0.23090 0.23614 0.24274 0.24446 0.24804 0.24920 0.25060 0.25174 0.25259 0.25388 0.25591 0.26381 0.30031 0.30473 0.31190 0.32493 0.33395 0.34080 0.34137 0.34149 0.34220 0.34241 0.34388 0.34445 0.35163 0.35204 0.35259 0.35273 0.35422 0.35446 0.35478 0.38512 0.39535 0.40723 0.41699 0.42239 0.43090 0.43666 0.44043 0.44862 0.45992 0.46421 0.46807 0.46808 0.47461 0.47617 0.48025 0.49164 0.50567 0.51366 0.52624 0.53351 0.54891 0.57715 0.60271 0.91291 RFO step: Lambda=-1.06257675D-09. 1 2 0.00020047 0.00000002 0.00000001 0.00000000 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 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 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 2.67912 2.69793 2.67307 2.59762 2.77664 2.63524 2.83390 2.35208 2.67959 2.64802 2.69054 2.55041 2.56972 2.57281 2.71527 2.71879 2.66840 2.67760 2.68127 2.66637 2.06567 2.67208 2.83895 2.66133 2.06322 2.66468 2.06704 2.66630 2.06638 2.06857 2.69528 2.06634 2.06999 2.88026 2.09092 2.08962 2.88042 2.08771 2.08791 2.08843 2.08481 2.08481 2.00860 2.02735 1.92811 2.07303 2.28204 1.84331 2.00229 2.22709 1.86845 2.18764 1.82125 2.07054 2.39139 2.10209 2.08036 2.10073 2.15412 2.16541 1.96365 2.07268 2.08855 2.12192 2.12309 2.07530 2.08408 2.08842 2.07801 2.11675 2.03952 2.11441 2.12926 2.07160 2.10083 2.11068 2.10984 2.08390 2.08944 2.09435 2.11084 2.07799 2.17202 2.01410 2.09706 1.84012 1.86069 1.96696 1.84245 1.96708 1.97572 1.87837 1.92756 1.92998 1.92340 1.92646 1.87856 2.17733 1.87649 2.22934 1.86339 1.88648 1.88621 1.96731 1.96723 1.88996 1.91381 1.93750 1.93733 1.89040 1.89041 1.89311 -0.00562 3.13448 -3.11067 -1.01038 1.06708 0.01025 -3.12412 -3.13781 -1.01700 1.02481 0.00034 -3.13917 -3.14111 0.00001 -0.00193 3.13919 -3.13819 0.00294 0.00598 -3.13608 3.13970 -0.00056 3.14089 -0.00015 0.00017 -3.14156 -0.00032 -3.14103 3.14081 0.00010 -3.13968 0.00057 0.00077 3.14102 -0.00005 3.14116 -3.14039 0.00082 3.13933 0.00632 -0.00179 -3.13480 -3.13806 -0.00068 0.00307 3.14044 0.00149 3.10230 3.13432 -0.04805 -0.00241 -3.13192 -3.10302 0.05065 2.67431 -1.52867 0.56088 -0.50714 1.57307 -2.62056 -0.00404 3.13679 -3.14132 -0.00049 0.00007 -3.14158 -3.14113 0.00040 0.00369 -3.13714 3.13313 -0.00770 -0.00014 -3.14159 3.14151 0.00006 -3.07730 0.07179 1.10297 -2.03112 -0.96965 2.17944 -3.13973 -1.05160 1.05543 1.07469 -3.12037 -1.01334 -1.07134 1.01678 3.12382 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00005 0.00006 -0.00003 -0.00006 0.00003 0.00001 0.00006 0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00004 0.00005 0.00000 0.00002 0.00000 -0.00005 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00017 0.00019 0.00019 0.00022 0.00017 0.00019 0.00008 0.00007 0.00007 0.00008 0.00007 0.00007 0.00008 0.00007 0.00008 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 0.00000 0.00006 0.00007 0.00009 0.00007 0.00008 0.00010 0.00001 0.00002 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00020 0.00023 0.00022 0.00025 0.00020 0.00023 0.00006 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00007 0.00007 2.67912 2.69791 2.67305 2.59761 2.77665 2.63524 2.83390 2.35207 2.67961 2.64801 2.69053 2.55041 2.56973 2.57281 2.71526 2.71879 2.66840 2.67759 2.68128 2.66638 2.06568 2.67208 2.83896 2.66133 2.06322 2.66469 2.06704 2.66631 2.06638 2.06857 2.69527 2.06634 2.06999 2.88027 2.09092 2.08961 2.88042 2.08771 2.08791 2.08843 2.08481 2.08481 2.00861 2.02734 1.92811 2.07303 2.28204 1.84331 2.00229 2.22709 1.86846 2.18764 1.82125 2.07055 2.39138 2.10209 2.08037 2.10073 2.15411 2.16542 1.96365 2.07269 2.08856 2.12191 2.12309 2.07530 2.08408 2.08842 2.07802 2.11674 2.03952 2.11441 2.12925 2.07160 2.10084 2.11068 2.10984 2.08390 2.08944 2.09435 2.11084 2.07800 2.17202 2.01410 2.09707 1.84013 1.86068 1.96694 1.84246 1.96709 1.97572 1.87836 1.92755 1.92997 1.92340 1.92646 1.87858 2.17733 1.87649 2.22934 1.86338 1.88648 1.88622 1.96730 1.96723 1.88997 1.91381 1.93750 1.93734 1.89040 1.89041 1.89311 -0.00560 3.13449 -3.11071 -1.01043 1.06704 0.01028 -3.12407 -3.13775 -1.01695 1.02487 0.00029 -3.13923 -3.14108 0.00002 -0.00188 3.13922 -3.13815 0.00298 0.00600 -3.13605 3.13974 -0.00050 3.14089 -0.00012 0.00016 3.14158 -0.00030 -3.14103 3.14081 0.00008 -3.13972 0.00051 0.00076 3.14099 -0.00007 3.14118 -3.14043 0.00082 3.13934 0.00630 -0.00179 -3.13483 -3.13807 -0.00069 0.00307 3.14045 0.00147 3.10229 3.13434 -0.04802 -0.00239 -3.13191 -3.10301 0.05065 2.67436 -1.52860 0.56097 -0.50707 1.57315 -2.62046 -0.00403 3.13681 -3.14131 -0.00048 0.00011 -3.14155 -3.14114 0.00039 0.00366 -3.13717 3.13312 -0.00772 -0.00016 -3.14157 3.14149 0.00008 -3.07710 0.07202 1.10319 -2.03087 -0.96946 2.17966 -3.13966 -1.05155 1.05549 1.07476 -3.12031 -1.01328 -1.07127 1.01685 3.12389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000975 0.000200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.655875e-09 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 1 2 3 4 4 5 5 6 7 7 7 8 9 9 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 23 23 23 25 25 25 26 26 26 22 22 22 13 23 24 25 24 8 10 12 13 10 21 11 13 17 14 16 15 27 18 22 19 28 20 29 19 30 31 21 32 33 24 34 35 26 36 37 38 39 40 1.4177 1.4277 1.4145 1.3746 1.4693 1.3945 1.4996 1.2447 1.418 1.4013 1.4238 1.3496 1.3598 1.3615 1.4369 1.4387 1.4121 1.4169 1.4189 1.411 1.0931 1.414 1.5023 1.4083 1.0918 1.4101 1.0938 1.4109 1.0935 1.0946 1.4263 1.0935 1.0954 1.5242 1.1065 1.1058 1.5243 1.1048 1.1049 1.1051 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 24 8 8 10 7 10 7 7 9 10 10 13 7 7 14 4 4 8 12 12 15 14 14 18 12 12 19 11 11 20 15 15 19 16 16 18 17 17 21 9 9 20 1 1 1 2 2 3 4 4 4 24 24 34 5 5 6 5 5 5 26 26 36 25 25 25 38 38 39 4 5 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 25 10 12 12 13 21 9 11 11 13 17 17 14 16 16 8 11 11 15 27 27 18 22 22 19 28 28 20 29 29 19 30 30 18 31 31 21 32 32 20 33 33 2 3 15 3 15 15 24 34 35 34 35 35 6 23 23 26 36 37 36 37 37 38 39 40 39 40 40 115.0844 116.1586 110.4728 118.7757 130.7514 105.614 114.7229 127.6029 107.0543 125.3428 104.3501 118.6334 137.0165 120.4411 119.1958 120.363 123.4222 124.0689 112.5089 118.7558 119.6653 121.5771 121.6443 118.9062 119.4088 119.6574 119.0614 121.2807 116.8559 121.1468 121.9973 118.6941 120.3689 120.9333 120.885 119.3988 119.7163 119.9975 120.9424 119.0601 124.4475 115.3996 120.1529 105.4311 106.6095 112.6983 105.5648 112.7056 113.2006 107.6226 110.4413 110.5794 110.2028 110.3781 107.6336 124.7518 107.5149 127.7318 106.7642 108.0874 108.0716 112.7185 112.7142 108.2868 109.6534 111.0106 111.0011 108.3121 108.3126 108.4673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 13 13 13 25 25 24 24 24 10 12 8 8 12 12 8 8 10 10 7 7 21 21 10 10 7 7 9 9 10 10 17 17 10 10 13 13 7 7 16 16 7 7 14 14 12 12 27 27 14 14 22 22 14 14 14 18 18 18 12 12 28 28 11 11 29 29 15 15 30 30 17 17 32 32 4 4 34 34 35 35 5 5 5 36 36 36 37 37 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 25 25 25 25 25 25 25 25 13 13 23 23 23 24 24 25 25 25 8 8 10 10 10 10 12 12 12 12 13 13 10 10 21 21 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 24 24 26 26 26 26 26 26 26 26 8 11 24 34 35 6 23 26 36 37 13 13 9 11 9 11 14 16 14 16 4 11 7 11 20 33 13 17 13 17 4 8 4 8 20 29 20 29 15 27 15 27 19 28 19 28 18 22 18 22 19 30 19 30 1 2 3 1 2 3 18 31 18 31 21 32 21 32 16 31 16 31 9 33 9 33 5 6 5 6 5 6 38 39 40 38 39 40 38 39 -0.3221 179.5925 -178.228 -57.8905 61.1393 0.5875 -178.9991 -179.7832 -58.2697 58.7172 0.0192 -179.8612 -179.9724 0.0005 -0.1107 179.8621 -179.805 0.1682 0.3429 -179.6839 179.8914 -0.0321 179.9597 -0.0085 0.0095 180.0017 -0.0186 -179.968 179.955 0.0056 -179.8905 0.0324 0.0444 179.9672 -0.003 179.9749 -179.9311 0.0469 179.8702 0.362 -0.1027 -179.6109 -179.7974 -0.0391 0.1759 179.9341 0.0851 177.7486 179.5836 -2.753 -0.1382 -179.446 -177.7902 2.902 153.2264 -87.5864 32.1363 -29.0569 90.1302 -150.147 -0.2317 179.7248 -179.9844 -0.0279 0.004 -179.9994 -179.9737 0.0229 0.2112 -179.7451 179.515 -0.4414 -0.0078 -179.9997 179.9955 0.0037 -176.3163 4.1132 63.1957 -116.3748 -55.557 124.8725 -179.893 -60.2525 60.4718 61.5752 -178.7842 -58.0599 -61.3831 58.2574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.1954095999997 AuxInfo=1/0/N:26,25,19,20,18,16,17,21,14,23,15,12,11,24,10,13,22,1,2,3,9,8,7,6,5,4/E:(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,24.1/rA:40FFFOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s10;s7;s4s8s11;s12;s14;s12;s11;s15;s16s18;s17;s9s20;s1s2s3s15;s4;s5s6s23;s5;s25;s14;s16;s17;s18;s19;s20;s21;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168839 0.000000 2.174497 2.174534 0.000000 9.354377 8.363083 8.566992 0.000000 11.570519 10.808550 11.316551 3.584939 0.000000 11.911055 10.905409 11.240433 2.694942 2.308347 0.000000 6.052768 5.252739 5.234566 3.380538 6.239550 6.038486 0.000000 7.119674 6.331435 6.510019 2.302210 4.895264 4.835564 1.345362 0.000000 6.114649 5.070420 4.516260 4.809242 8.202583 7.442872 2.418764 3.558085 0.000000 6.560380 5.546831 5.310586 3.520562 6.861216 6.192533 1.363530 2.267656 1.344455 0.000000 7.903236 6.798431 6.682682 2.477922 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4.251854 7.269617 5.958095 4.900812 6.657737 3.686891 7.998272 9.065365 6.572185 5.532580 9.022628 7.853546 6.935427 7.644815 10.461813 1.524168 0.000000 13.406693 13.096091 12.916143 4.870032 1.499638 2.784001 7.883726 6.472632 9.694868 8.364810 7.354632 8.757645 6.100515 10.151311 11.083089 8.399517 7.960837 10.822714 9.526498 9.368983 10.101586 12.538207 3.762816 2.457128 0.000000 13.850179 13.674269 13.593918 6.051225 2.427113 4.269585 8.711186 7.296829 10.727193 9.372995 8.501605 9.403025 7.158880 10.818709 11.607140 8.829495 9.244728 11.168086 9.805180 10.640699 11.262666 13.096097 4.759370 3.724725 1.524253 0.000000 4.044254 3.349692 2.540313 6.122647 9.107815 8.880400 2.693654 4.103490 2.248380 2.745072 4.181918 2.176167 4.749133 1.093108 2.191132 3.447175 5.012964 3.461965 3.924981 4.714238 3.489394 2.737143 6.833581 8.303559 10.575509 11.364694 0.000000 6.113633 6.071624 6.113550 4.545773 5.897067 6.707287 2.659422 2.408471 5.055473 4.056723 4.610411 2.170300 3.746439 3.441444 3.904627 1.091807 6.021380 3.447287 2.184525 6.737401 6.289551 5.406261 4.222542 5.673202 7.376336 7.754342 4.336724 0.000000 10.084135 9.235633 8.449484 3.147211 6.526410 4.810885 4.470533 4.289385 3.996893 3.455082 2.188186 5.869500 3.030650 6.515320 7.923393 6.843898 1.093831 8.683605 8.193555 2.195312 3.461651 8.816888 4.607881 5.156718 7.496428 8.869220 6.087970 6.682025 0.000000 2.495371 3.382857 4.016652 8.544523 10.243710 10.976884 5.351834 6.150382 6.471930 6.364618 7.600988 3.928162 7.401153 3.453658 2.181400 3.446131 8.811618 1.093480 2.184636 8.882999 7.799153 2.729657 8.517690 10.004381 11.711050 11.965601 4.362940 4.357409 9.771407 0.000000 4.864187 5.338313 5.791389 7.056633 8.080223 9.155352 4.616084 4.833696 6.573128 5.947738 6.836535 3.433950 6.182879 3.926575 3.424994 2.166816 8.211330 2.172607 1.094640 8.680174 7.923450 4.687919 6.672778 8.062585 9.497208 9.605000 5.019582 2.512644 8.995042 2.515701 0.000000 9.578075 8.575357 7.577479 5.416515 8.969843 7.358767 5.213220 5.697922 3.429241 3.829022 3.412139 6.348875 4.789842 6.442421 7.792404 7.632914 2.183942 8.878659 8.791674 1.093460 2.178301 8.275161 6.872442 7.631064 10.017170 11.353597 5.645815 7.827431 2.551941 9.895480 9.766252 0.000000 7.399499 6.374524 5.269210 6.328802 9.932229 8.794146 4.540914 5.583341 2.081550 3.272542 3.856518 5.195992 5.232674 4.774625 5.949198 6.609862 3.448519 7.221651 7.487480 2.191736 1.095390 6.116796 7.617729 8.737313 11.194197 12.357891 3.768911 7.136995 4.372290 8.128324 8.555696 2.507643 0.000000 9.603960 9.085178 9.055286 2.125747 2.647916 3.173888 4.046078 2.681466 6.055174 4.714616 4.061584 4.876323 2.683116 6.246194 7.210596 4.667944 5.104917 7.091670 5.917063 6.371970 6.725421 8.630769 1.106467 2.170752 4.062183 4.874829 6.686950 3.774033 5.140519 8.055901 6.140426 7.263956 7.799220 0.000000 9.552797 9.400814 8.983112 2.126948 2.589878 3.216224 4.090013 2.723707 6.091550 4.750585 4.085586 4.926083 2.708297 6.294370 7.260455 4.720949 5.119820 7.143076 5.968437 6.392046 6.754905 8.690205 1.105778 2.172461 4.029468 4.807203 6.729598 3.827011 5.144856 8.104857 6.189207 7.279805 7.829825 1.785577 0.000000 13.813459 13.568901 13.215259 5.017171 2.120888 2.720987 8.193298 6.808882 9.859515 8.560502 7.467547 9.147421 6.303066 10.516158 11.505173 8.885789 7.948047 11.318379 10.056671 9.351408 10.170279 12.939401 4.096214 2.706627 1.104769 2.201035 10.874667 7.895991 7.396263 12.232937 10.083009 9.930229 11.252082 4.643325 4.274123 0.000000 13.819598 13.334078 13.257323 5.043142 2.120760 2.733684 8.169164 6.783773 9.863704 8.560836 7.489493 9.102022 6.309874 10.474202 11.448281 8.817665 7.995898 11.243726 9.975751 9.396691 10.195032 12.879489 4.086623 2.709654 1.104873 2.201062 10.848695 7.822590 7.464745 12.151817 9.988596 9.989364 11.277383 4.257231 4.605212 1.790883 0.000000 14.955313 14.765367 14.684306 6.975917 3.399379 4.916947 9.770495 8.353327 11.730122 10.382504 9.450780 10.493713 8.143992 11.908288 12.709228 9.933506 10.111580 12.271158 10.905876 11.517601 12.208652 14.196808 5.754426 4.586400 2.162826 1.105150 12.435903 8.858581 9.657991 13.063284 10.690247 12.178047 13.303544 5.900144 5.846147 2.550785 2.549553 0.000000 13.548714 13.310270 13.406224 6.198724 2.681142 4.692104 8.601279 7.208193 10.712149 9.356559 8.583180 9.191982 7.204974 10.604424 11.319238 8.526195 9.417226 10.806047 9.427722 10.791565 11.327157 12.810502 4.836848 4.004429 2.178604 1.103232 11.208164 7.444120 9.122239 11.562187 9.163838 11.554110 12.416969 4.698405 4.944621 3.115060 2.549650 1.790147 0.000000 13.545404 13.548195 13.367340 6.179243 2.682836 4.685126 8.626626 7.234224 10.710381 9.358371 8.565834 9.239626 7.200973 10.648540 11.379615 8.599543 9.378067 10.886697 9.516345 10.753653 11.306691 12.873542 4.846905 4.003580 2.178487 1.103235 11.235820 7.524168 9.067401 11.650471 9.269797 11.504309 12.395807 5.052930 4.640299 2.548310 3.115057 1.790155 1.790343 0.000000 0.3399193 0.0795576 0.0653701 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= 267 267 268 268 268 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 12894 LenP2D= 39823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.05D-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= 266 267 267 267 268 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1343.61835024247 -1343.57671230314 0.041637939325 -1343.89821195545 -0.321499652302 -1343.69258356274 0.205628392708 -1344.00790619952 -0.315322636786 -1344.03246197110 -0.024555771571 -1344.03393709569 -0.001475124590 -1344.03412649631 -0.000189400620 -1344.03417023105 -0.000043734743 -1344.03419730275 -0.000027071701 -1344.03419267447 0.000004628275 -1344.03419830830 -0.000005633828 -1344.03419833457 -0.000000026272 -1344.03419840086 -0.000000066291 -1344.03419841085 -0.000000009988 -1344.03419841179 -0.000000000935 -1344.03419841200 -0.000000000211 -1344.03419841195 0.000000000048 -1344.03419841 18 1.340091226016e+03 -7.610145843687e+03 2.696464761819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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. 1.97710430e+00 4.87834000e-01 4.46845174e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024080795 0.034305657 0.009343739 0.006836397 -0.008663592 -0.045905982 -0.014409670 -0.039520349 0.021007655 0.029866016 -0.027988879 -0.003871037 -0.019790274 0.015089270 0.002264243 0.023564494 -0.026746342 -0.002806787 -0.048539309 0.014570076 0.001774093 0.022944890 0.012311915 0.001677765 -0.005305067 -0.009738235 0.000181573 -0.023398431 0.004491663 0.000090666 0.028364951 -0.026369925 -0.003184847 -0.000197452 -0.002265727 0.000114019 0.019666276 0.019433452 0.000232522 -0.018037662 -0.006477965 -0.015014880 -0.000570488 0.006341357 0.003193525 0.007511228 0.018243378 0.011307161 0.012411028 -0.006476586 -0.001141172 -0.010429871 0.013934184 0.004224415 0.001831767 0.003849816 0.001352594 0.018282303 -0.008788749 -0.001902821 -0.033186054 0.001561746 0.003637094 0.021863178 0.008240815 0.010768210 -0.000912419 0.006149709 -0.000343409 -0.023231039 -0.001638459 0.002017330 0.031876172 0.006163433 -0.002804730 -0.007422862 0.006013680 0.000847063 0.004360525 -0.006432791 0.001634017 0.005976441 -0.003808296 -0.001008154 0.006481884 -0.001300127 -0.000558165 -0.005400504 0.001802854 -0.000646462 0.000889906 0.004762308 0.002497379 -0.001282059 -0.005397613 -0.000252356 -0.005270095 -0.004134462 0.000336146 -0.005759514 0.008509655 -0.000148517 -0.005445098 0.008382901 0.002190198 0.002551023 -0.007004588 0.002855307 0.001884438 -0.006808820 -0.003579868 0.006273040 -0.000640670 -0.000598508 -0.000929958 0.003159998 -0.005682348 0.000162662 0.002884310 0.005903329 0.048539309 0.013690581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1344.07042748125 -1344.07047412962 -0.000046648374 -1344.07047439507 -0.000000265450 -1344.07047434836 0.000000046717 -1344.07047444865 -0.000000100295 -1344.07047445069 -0.000000002043 -1344.07047445075 -0.000000000058 -1344.07047445078 -0.000000000025 -1344.07047445 8 1.338062290449e+03 -7.513277212672e+03 2.649429049767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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 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 -24.298300 -24.297692 -24.290858 -18.828552 -18.820640 -18.778521 -14.100571 -14.050452 -14.026424 -10.145929 -10.047338 -10.012286 -9.996360 -9.988341 -9.975931 -9.970422 -9.960762 -9.948778 -9.946191 -9.946152 -9.933292 -9.927781 -9.927212 -9.926011 -9.925242 -9.907018 -1.180051 -1.106680 -1.098544 -1.028532 -1.017044 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0.227096 0.230992 0.236341 0.239031 0.243011 0.254251 0.255759 0.259455 0.266474 0.269423 0.272069 0.279908 0.287198 0.291372 0.294072 0.298863 0.304703 0.309085 0.309658 0.321859 0.331625 0.339081 0.340759 0.347996 0.352598 0.354004 0.362451 0.366320 0.370329 0.374264 0.374747 0.381349 0.388064 0.392989 0.395534 0.397941 0.409410 0.417559 0.421668 0.422645 0.430762 0.442175 0.452862 0.462044 0.469955 0.475676 0.482939 0.502624 0.503747 0.507106 0.531728 0.541181 0.568628 0.576946 0.578842 0.588031 0.595979 0.609515 0.622834 0.638100 0.641292 0.645315 0.659533 0.668321 0.680398 0.685782 0.693415 0.722559 0.744931 0.755331 0.762118 0.766521 0.781491 0.796936 0.802918 0.806636 0.820108 0.842762 0.847736 0.854828 0.856610 0.869438 0.886672 0.902073 0.909912 0.934673 0.942646 0.951484 0.963113 0.974188 0.979850 0.986335 0.989607 1.001854 1.036774 1.039233 1.045459 1.054202 1.056899 1.061918 1.074693 1.082024 1.089403 1.093935 1.110439 1.125563 1.138810 1.152182 1.171645 1.194339 1.209011 1.222163 1.231797 1.253056 1.303427 1.349608 1.362624 1.400455 1.423966 1.473108 1.507226 1.550386 1.628309 1.708080 1.790115 1.811861 1.853138 2.179621 22.225887 22.317824 22.390950 22.415555 22.450417 22.473750 22.549603 22.550586 22.554263 22.568237 22.593236 22.606025 22.636701 22.649061 22.704610 22.732180 22.769633 31.475154 31.522842 31.538262 41.488480 41.513364 41.535407 52.918367 52.937307 53.065423 37.166755 37.166716 37.167199 29.115608 29.115813 29.117022 22.044902 22.046813 22.045670 15.964894 15.956477 15.953491 15.952861 15.956827 15.955778 15.959907 15.955901 15.955143 15.953049 15.951353 15.955439 15.954488 15.955420 15.952584 15.954174 15.956539 3.298411 3.872361 3.882632 2.422424 2.421770 2.094703 2.823214 1.904115 1.727843 1.758155 1.856292 1.750839 1.631382 1.761043 1.669773 1.782684 2.173882 1.720340 1.717664 1.734853 1.922970 1.749915 1.801064 1.760270 1.620910 2.379876 2.628226 1.880426 1.617366 1.179897 1.543916 1.379029 1.571750 1.749740 1.167979 1.117000 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2.303252 2.195899 2.480366 1.502099 2.295295 1.696051 2.724169 2.279208 2.235104 3.102975 1.627873 2.580299 2.322639 2.218137 2.896594 2.085544 2.071200 2.478385 3.332173 2.677177 2.065402 2.201449 2.306054 2.287894 2.523257 2.401545 2.300876 2.675400 2.509970 2.285229 2.409202 2.553049 2.877316 3.201172 2.927687 2.791105 2.632082 2.661502 2.912550 2.701271 2.950280 2.719809 3.085195 2.872819 2.916602 2.857877 2.998692 3.103798 3.052391 2.975945 2.902865 2.903038 2.899359 3.013171 2.892330 3.076251 2.954241 2.545750 2.530856 2.789474 2.670466 3.040636 2.762413 2.771973 3.265238 3.020795 2.938396 3.259967 2.947143 3.023034 3.029968 2.892991 3.043452 3.084430 2.762775 2.806832 2.857020 3.043994 3.166086 3.619288 3.621460 3.569141 4.088390 5.077755 5.263273 5.400305 6.321834 6.350019 6.450897 57.406780 57.408933 57.408150 57.394900 57.408150 57.404521 57.402835 57.403835 57.390716 57.401413 57.407108 57.383307 57.394598 57.392309 57.398974 57.387663 57.385685 80.087165 80.063927 80.056946 105.850004 105.842994 105.841985 135.440843 135.438399 135.432535 1.338062290449D+03 PT19962.900S Thu May 4 21:16:53 2017 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 F F F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.151285 -0.148945 -0.144558 -0.208796 -0.233755 -0.190125 -0.256760 -0.071331 -0.004189 0.005721 0.087161 0.517319 0.112521 -0.435474 0.279064 -0.419395 -0.282878 -0.417271 -0.191273 -0.182703 -0.344653 0.241865 -0.367005 0.206446 -0.227209 -0.680889 0.302508 0.276464 0.276576 0.269501 0.241362 0.243893 0.253338 0.256361 0.251490 0.228893 0.229305 0.218751 0.230413 0.229543 0.00000 -18.77852 -14.10057 -14.05045 -14.02642 -10.14593 -10.04734 -10.01229 -9.99636 -9.98834 -9.97593 -9.97042 -9.96076 -9.94878 -9.94619 -9.94615 -9.93329 -9.92778 -9.92721 -9.92601 -9.92524 -9.90702 -1.18005 -1.10668 -1.09854 -1.02853 -1.01704 -0.98320 -0.94787 -0.89148 -0.82707 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13102 0.86124 1.03016 0.91205 1.29638 1.27532 1.33872 0.42832 0.43038 0.46502 1.13104 0.86124 1.03114 0.91342 1.37146 1.40178 1.13129 0.47488 0.50207 0.34882 1.13103 0.86124 1.03038 0.91352 1.40949 1.15342 1.34716 0.49359 0.35575 0.46877 1.13233 0.85931 0.95003 0.89451 1.01754 1.10218 1.31363 0.21919 0.28515 0.45492 1.13242 0.85927 0.95160 0.89833 1.03351 1.12396 1.25479 0.23562 0.30974 0.47047 1.13256 0.85912 0.98145 0.85149 1.24549 1.11803 1.00643 0.36638 0.27385 0.36888 1.15919 0.83096 0.82479 0.76104 0.92163 0.97710 1.16586 0.08223 0.13457 0.40979 1.15993 0.83006 0.89348 0.83621 0.79033 1.11312 0.95122 -0.02942 0.20949 0.33082 1.15971 0.83033 0.88408 0.75495 1.12093 0.95747 0.85899 0.22488 -0.04972 0.29355 1.17427 0.81398 0.76307 0.31396 0.92206 0.82919 0.83904 0.10566 -0.00354 0.19809 1.17422 0.81389 0.74774 0.45872 0.88964 0.92870 0.83721 -0.08212 -0.09745 0.23881 1.17435 0.81404 0.76576 0.29938 0.87763 0.88740 0.81991 -0.13165 -0.14061 0.20364 1.17429 0.81399 0.77713 0.25297 0.79868 0.91338 0.85218 -0.01068 0.09169 0.20097 1.17431 0.81391 0.74668 0.61978 0.89539 0.98110 0.75912 0.06908 0.19464 0.21993 1.17428 0.81400 0.75388 0.41338 0.86647 0.93599 0.82937 -0.15852 -0.19819 0.23937 1.17435 0.81405 0.75286 0.55929 0.96566 0.89788 0.75886 0.16272 0.08838 0.23082 1.17442 0.81404 0.75876 0.54885 0.96037 0.91432 0.72319 0.13627 0.02873 0.20698 1.17437 0.81406 0.75219 0.56789 0.94045 0.91823 0.75793 0.12786 0.09380 0.23045 1.17440 0.81411 0.75502 0.52998 0.91315 0.94435 0.75175 -0.06738 0.12722 0.24249 1.17438 0.81418 0.75431 0.51418 0.90148 0.94458 0.77189 -0.09395 0.14620 0.25320 1.17445 0.81414 0.77208 0.49622 0.95643 0.87412 0.74153 0.16165 0.12286 0.21696 1.17490 0.81367 0.81360 0.37903 0.89366 0.69748 0.68757 0.10946 0.10412 0.08062 1.17433 0.81411 0.74548 0.65934 0.86272 0.75494 0.99664 0.09400 0.06465 0.19626 1.17462 0.81395 0.80373 0.24476 0.90414 0.80922 0.72857 0.05667 0.07233 0.16891 1.17445 0.81423 0.75186 0.60015 0.65356 0.93925 0.97888 0.03557 0.07773 0.19484 1.17421 0.81437 0.72611 0.68334 0.92379 0.86189 0.93664 0.20414 0.11750 0.22738 0.50040 0.15752 0.51039 0.20340 0.51081 0.21393 0.51189 0.22306 0.51474 0.24903 0.51220 0.25167 0.51508 0.23406 0.50447 0.23373 0.50483 0.23286 0.51277 0.25393 0.51287 0.25454 0.50669 0.27754 0.50852 0.25995 0.50850 0.25978 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 F F F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.168615 -0.167134 -0.164336 -0.228803 -0.269707 -0.203689 -0.267171 -0.085232 -0.035164 0.044227 0.090633 0.430155 0.135394 -0.473948 0.329954 -0.404871 -0.265933 -0.377224 -0.185090 -0.180454 -0.330426 0.245882 -0.362463 0.223102 -0.220526 -0.669390 0.342076 0.286211 0.275255 0.265048 0.236232 0.236134 0.250865 0.261796 0.262307 0.233300 0.232594 0.215764 0.231529 0.231720 0.00000 2.44830725e+00 5.42900599e-01 4.71440986e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2230 1.3799 0.1198 6.3753 -159.2765 -124.1782 -151.6914 17.1059 1.0327 0.2819 -14.2278 20.8705 -6.6427 17.1059 1.0327 0.2819 350.5883 -63.3504 -20.2625 -27.9879 117.6802 -3.3719 9.3535 -0.5098 -8.4258 -7.1667 -13909.3668 -3242.7546 -261.6692 934.4534 238.7093 -140.6562 -47.3123 190.3400 -79.4863 -2892.4988 -2481.5750 -743.7962 -56.1255 61.4696 -8.9240 0 -1344.0704745 8.783E-9 3.927E-6 -10.5780357,15.5167224,-4.9386866,12.7178343,0.7678072,0.2095951 C01[X(C17H14F3N3O3)] 2.4483072 0.5429006 0.0471441 @ -0.000000540 0.000007517 0.000003089 0.000003666 0.000004843 0.000006697 0.000000682 0.000012273 -0.000002458 -0.000008441 -0.000000952 0.000001515 0.000004027 -0.000001560 0.000001069 -0.000003680 0.000003980 0.000001253 -0.000011333 -0.000008640 0.000000159 0.000008634 0.000004427 -0.000004258 -0.000004388 0.000001737 -0.000001777 0.000003811 0.000008530 0.000003118 -0.000005285 -0.000000477 -0.000001951 0.000000183 -0.000001306 0.000000282 0.000006414 -0.000004705 0.000003370 0.000006723 0.000002823 0.000001924 -0.000002449 0.000004258 -0.000000591 -0.000000503 0.000001768 -0.000000203 -0.000000965 0.000001644 -0.000002264 0.000000533 -0.000000047 -0.000000022 0.000004493 0.000003502 -0.000000952 -0.000005686 0.000000489 0.000001286 0.000000560 0.000000930 -0.000000724 -0.000001313 -0.000009589 -0.000012892 -0.000002309 0.000004152 0.000000385 0.000006534 -0.000009850 0.000000740 -0.000004981 -0.000006227 -0.000001929 0.000001543 -0.000005312 0.000002611 -0.000002034 0.000002299 -0.000001184 0.000000692 0.000001246 -0.000000220 -0.000002490 -0.000000844 0.000001232 0.000001837 0.000003675 -0.000000529 0.000001819 0.000001390 -0.000001444 -0.000002963 0.000000566 0.000000837 -0.000003024 0.000002211 0.000000714 0.000000786 -0.000002737 -0.000000315 0.000001047 -0.000003391 -0.000000152 0.000000508 -0.000002904 0.000001313 0.000002550 -0.000003667 0.000001327 0.000001774 -0.000004909 0.000000203 0.000001353 -0.000003743 0.000000410 0.000002215 -0.000003397 0.000000333 351.1954095999997 AuxInfo=1/0/N:26,25,19,20,18,16,17,21,14,23,15,12,11,24,10,13,22,1,2,3,9,8,7,6,5,4/E:(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,24.1/rA:40FFFOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s10;s7;s4s8s11;s12;s14;s12;s11;s15;s16s18;s17;s9s20;s1s2s3s15;s4;s5s6s23;s5;s25;s14;s16;s17;s18;s19;s20;s21;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000036858 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H14F3N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.1954095999997 0 1 AuxInfo=1/0/N:26,25,19,20,18,16,17,21,14,23,15,12,11,24,10,13,22,1,2,3,9,8,7,6,5,4/E:(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,24.1/rA:40FFFOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s10;s7;s4s8s11;s12;s14;s12;s11;s15;s16s18;s17;s9s20;s1s2s3s15;s4;s5s6s23;s5;s25;s14;s16;s17;s18;s19;s20;s21;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24013.inp" -scrdir="/scratch/" chk=000036858-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 000036858 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 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000041 0.000013 0.118957 0.027203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.442614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2181.7154242953 288 680 288 94 94 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 40 40 40 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 0 351.1954095999997 AuxInfo=1/0/N:26,25,19,20,18,16,17,21,14,23,15,12,11,24,10,13,22,1,2,3,9,8,7,6,5,4/E:(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,24.1/rA:40FFFOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s10;s7;s4s8s11;s12;s14;s12;s11;s15;s16s18;s17;s9s20;s1s2s3s15;s4;s5s6s23;s5;s25;s14;s16;s17;s18;s19;s20;s21;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263929 0.000000 2.270977 2.263391 0.000000 9.605265 9.050267 8.597597 0.000000 11.909291 11.613644 11.428421 3.626614 0.000000 12.259275 11.720917 11.351195 2.763486 2.339369 0.000000 6.106190 5.581667 5.120928 3.536535 6.421829 6.260540 0.000000 7.268729 6.830154 6.481747 2.398896 5.005520 4.994068 1.417979 0.000000 6.264942 5.394698 4.484563 4.879608 8.330757 7.567866 2.477531 3.636500 0.000000 6.668060 5.934969 5.230889 3.603199 6.983669 6.340353 1.401273 2.316067 1.359840 0.000000 8.073672 7.336062 6.656231 2.484995 6.075721 5.097903 2.282350 2.319069 2.484804 1.436858 0.000000 4.833949 4.497173 4.225121 4.802425 7.262717 7.438859 1.423774 2.445711 3.160438 2.568153 3.686121 0.000000 8.303639 7.723711 7.231410 1.374604 4.746777 4.136558 2.205068 1.349620 3.594723 2.271386 1.438722 3.546168 0.000000 3.685339 3.256661 2.830672 6.000808 8.659990 8.708702 2.465567 3.748335 3.018618 3.060580 4.433868 1.416922 4.666892 0.000000 2.431182 2.439468 2.435602 7.227240 9.584407 9.871070 3.742939 4.878814 4.364315 4.468339 5.824210 2.433545 5.938446 1.410985 0.000000 5.047474 5.014770 5.054445 5.151252 6.909132 7.531034 2.451766 2.798486 4.559331 3.804635 4.675255 1.418869 4.123794 2.460348 2.812952 0.000000 9.023830 8.169802 7.360996 3.246523 6.838485 5.414391 3.608932 3.716511 2.903062 2.450104 1.412058 4.958376 2.652584 5.491243 6.902204 6.044897 0.000000 2.817677 3.287742 3.683691 7.481997 9.339818 9.959954 4.258398 5.083892 5.471730 5.289905 6.510119 2.834744 6.318000 2.466528 1.414005 2.452368 7.732617 0.000000 4.210123 4.514502 4.827771 6.549797 8.059708 8.863597 3.739265 4.206752 5.533181 5.004666 6.010163 2.444183 5.529856 2.831947 2.430225 1.408318 7.346600 1.410947 0.000000 8.709117 7.757372 6.811994 4.613183 8.227174 6.816860 4.119767 4.643769 2.466718 2.737613 2.404421 5.270699 3.825230 5.439188 6.814703 6.542202 1.410090 7.849398 7.714825 0.000000 7.404385 6.439537 5.434464 5.234609 8.836891 7.726177 3.641424 4.566848 1.361473 2.291590 2.761180 4.497988 4.144444 4.353987 5.661427 5.877789 2.456352 6.816933 6.890797 1.426281 0.000000 1.417731 1.427685 1.414526 8.509465 11.040162 11.207873 4.974722 6.228746 4.957643 5.418416 6.842442 3.805669 7.174587 2.509398 1.502310 4.314654 7.747040 2.518440 3.806014 7.404854 6.096906 0.000000 9.916794 9.512055 9.222525 1.469333 2.355226 2.488814 4.140390 2.748521 5.976145 4.628751 3.771295 5.136445 2.400215 6.486419 7.541725 5.075464 4.693345 7.520299 6.386823 6.032253 6.524576 8.941649 0.000000 11.440232 11.010756 10.718176 2.416202 1.394511 1.244670 5.619046 4.251854 7.269617 5.958094 4.900812 6.657737 3.686891 7.998272 9.065365 6.572184 5.532580 9.022628 7.853545 6.935427 7.644814 10.461812 1.524168 0.000000 13.406693 13.096091 12.916143 4.870032 1.499638 2.784001 7.883726 6.472632 9.694868 8.364809 7.354632 8.757645 6.100515 10.151311 11.083090 8.399517 7.960838 10.822714 9.526498 9.368983 10.101586 12.538207 3.762816 2.457128 0.000000 13.850180 13.674269 13.593918 6.051224 2.427113 4.269585 8.711187 7.296829 10.727193 9.372994 8.501605 9.403025 7.158880 10.818710 11.607141 8.829495 9.244728 11.168086 9.805180 10.640700 11.262666 13.096097 4.759371 3.724725 1.524253 0.000000 4.044254 3.349691 2.540312 6.122647 9.107815 8.880400 2.693654 4.103490 2.248380 2.745072 4.181918 2.176167 4.749134 1.093108 2.191132 3.447175 5.012964 3.461965 3.924980 4.714238 3.489394 2.737142 6.833581 8.303558 10.575509 11.364694 0.000000 6.113633 6.071624 6.113550 4.545773 5.897066 6.707286 2.659422 2.408471 5.055473 4.056722 4.610411 2.170301 3.746439 3.441444 3.904627 1.091807 6.021380 3.447288 2.184526 6.737401 6.289551 5.406261 4.222541 5.673201 7.376336 7.754342 4.336724 0.000000 10.084135 9.235634 8.449485 3.147211 6.526409 4.810885 4.470534 4.289385 3.996893 3.455082 2.188186 5.869500 3.030649 6.515320 7.923394 6.843898 1.093831 8.683606 8.193555 2.195313 3.461651 8.816888 4.607880 5.156718 7.496427 8.869220 6.087970 6.682025 0.000000 2.495371 3.382857 4.016653 8.544523 10.243710 10.976884 5.351833 6.150382 6.471931 6.364619 7.600988 3.928162 7.401154 3.453658 2.181400 3.446132 8.811618 1.093480 2.184636 8.882999 7.799152 2.729657 8.517690 10.004381 11.711050 11.965601 4.362940 4.357409 9.771408 0.000000 4.864188 5.338313 5.791390 7.056633 8.080223 9.155352 4.616083 4.833696 6.573128 5.947738 6.836535 3.433950 6.182880 3.926575 3.424994 2.166817 8.211330 2.172607 1.094641 8.680174 7.923450 4.687919 6.672778 8.062584 9.497208 9.605000 5.019582 2.512645 8.995042 2.515701 0.000000 9.578075 8.575356 7.577478 5.416516 8.969843 7.358767 5.213221 5.697922 3.429241 3.829022 3.412140 6.348875 4.789842 6.442421 7.792405 7.632914 2.183942 8.878659 8.791674 1.093460 2.178301 8.275161 6.872442 7.631064 10.017171 11.353598 5.645815 7.827431 2.551942 9.895481 9.766252 0.000000 7.399499 6.374524 5.269209 6.328803 9.932229 8.794146 4.540915 5.583341 2.081550 3.272542 3.856518 5.195991 5.232674 4.774625 5.949198 6.609861 3.448519 7.221651 7.487480 2.191736 1.095390 6.116795 7.617729 8.737313 11.194197 12.357892 3.768911 7.136995 4.372291 8.128324 8.555696 2.507643 0.000000 9.603961 9.085178 9.055286 2.125747 2.647916 3.173888 4.046078 2.681466 6.055174 4.714615 4.061584 4.876324 2.683116 6.246195 7.210596 4.667943 5.104917 7.091670 5.917063 6.371971 6.725420 8.630769 1.106467 2.170751 4.062183 4.874829 6.686950 3.774033 5.140519 8.055902 6.140426 7.263956 7.799220 0.000000 9.552797 9.400814 8.983111 2.126948 2.589878 3.216224 4.090013 2.723707 6.091550 4.750584 4.085586 4.926083 2.708297 6.294370 7.260455 4.720948 5.119821 7.143076 5.968437 6.392046 6.754905 8.690205 1.105778 2.172462 4.029469 4.807204 6.729598 3.827011 5.144856 8.104857 6.189206 7.279806 7.829825 1.785577 0.000000 13.813460 13.568901 13.215260 5.017171 2.120888 2.720987 8.193299 6.808882 9.859515 8.560502 7.467547 9.147422 6.303067 10.516158 11.505174 8.885789 7.948048 11.318380 10.056672 9.351408 10.170280 12.939401 4.096215 2.706628 1.104768 2.201035 10.874667 7.895991 7.396263 12.232937 10.083009 9.930230 11.252083 4.643325 4.274124 0.000000 13.819598 13.334077 13.257322 5.043141 2.120759 2.733684 8.169164 6.783773 9.863704 8.560835 7.489493 9.102022 6.309873 10.474202 11.448281 8.817664 7.995898 11.243726 9.975751 9.396691 10.195032 12.879489 4.086623 2.709654 1.104873 2.201062 10.848694 7.822589 7.464745 12.151816 9.988596 9.989364 11.277383 4.257231 4.605213 1.790882 0.000000 14.955313 14.765367 14.684306 6.975917 3.399379 4.916947 9.770495 8.353327 11.730122 10.382504 9.450780 10.493714 8.143992 11.908289 12.709229 9.933506 10.111580 12.271158 10.905876 11.517601 12.208652 14.196808 5.754426 4.586400 2.162826 1.105150 12.435904 8.858581 9.657990 13.063284 10.690248 12.178047 13.303544 5.900144 5.846148 2.550784 2.549553 0.000000 13.548714 13.310271 13.406224 6.198724 2.681142 4.692103 8.601279 7.208194 10.712149 9.356559 8.583180 9.191982 7.204974 10.604424 11.319239 8.526195 9.417226 10.806048 9.427722 10.791565 11.327157 12.810502 4.836849 4.004429 2.178603 1.103231 11.208164 7.444120 9.122238 11.562188 9.163838 11.554110 12.416969 4.698404 4.944622 3.115059 2.549649 1.790147 0.000000 13.545404 13.548195 13.367339 6.179243 2.682837 4.685126 8.626627 7.234225 10.710381 9.358371 8.565834 9.239627 7.200973 10.648540 11.379615 8.599543 9.378068 10.886697 9.516345 10.753654 11.306691 12.873542 4.846906 4.003581 2.178487 1.103236 11.235820 7.524168 9.067401 11.650471 9.269797 11.504310 12.395807 5.052930 4.640299 2.548311 3.115057 1.790156 1.790343 0.000000 C17H14F3N3O3 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 0 351.1954095999997 AuxInfo=1/0/N:26,25,19,20,18,16,17,21,14,23,15,12,11,24,10,13,22,1,2,3,9,8,7,6,5,4/E:(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,24.1/rA:40FFFOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s10;s7;s4s8s11;s12;s14;s12;s11;s15;s16s18;s17;s9s20;s1s2s3s15;s4;s5s6s23;s5;s25;s14;s16;s17;s18;s19;s20;s21;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3399193 0.0795576 0.0653701 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= 17020 NPrTT= 88998 LenC2= 12894 LenP2D= 39823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.05D-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= 265 267 267 267 267 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1343.64764734320 -1343.53438784442 0.113259498782 -1343.92791003125 -0.393522186829 -1343.59762817111 0.330281860141 -1344.02894993688 -0.431321765769 -1344.06738522639 -0.038435289514 -1344.07015930603 -0.002774079637 -1344.07044349247 -0.000284186443 -1344.07047514909 -0.000031656613 -1344.07048451311 -0.000009364022 -1344.07049049088 -0.000005977775 -1344.07049003980 0.000000451084 -1344.07049083878 -0.000000798985 -1344.07049090082 -0.000000062038 -1344.07049094404 -0.000000043220 -1344.07049094612 -0.000000002076 -1344.07049094646 -0.000000000337 -1344.07049094649 -0.000000000037 -1344.07049094644 0.000000000052 -1344.07049095 19 1.338062169527e+03 -7.513276989243e+03 2.649428904474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047338. 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 6.70D+02 1.33D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.00D+02 3.53D+00. 120 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.35D+00 6.94D-02. 120 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.10D-03 3.48D-03. 101 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 2.64D-07 3.84D-05. 24 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 2.68D-11 5.80D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 5.11D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.40D-14 Solved reduced A of dimension 608 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.887 13.081 284.955 -0.213 0.787 102.557 520.485 39.967 578.330 0.747 2.945 164.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4037.200S Thu May 4 21:33:58 2017 -24.29830 -24.29770 -24.29086 -18.82855 -18.82064 -18.77852 -14.10057 -14.05046 -14.02643 -10.14593 -10.04734 -10.01229 -9.99636 -9.98834 -9.97593 -9.97042 -9.96076 -9.94878 -9.94620 -9.94616 -9.93329 -9.92778 -9.92721 -9.92602 -9.92524 -9.90702 -1.18005 -1.10668 -1.09854 -1.02853 -1.01704 -0.98320 -0.94787 -0.89148 -0.82707 -0.78915 -0.75692 -0.73782 -0.73392 -0.71766 -0.70068 -0.68009 -0.64049 -0.62028 -0.61078 -0.59515 -0.57725 -0.56442 -0.54826 -0.52695 -0.52167 -0.50742 -0.50651 -0.49749 -0.49550 -0.46846 -0.46471 -0.46070 -0.45405 -0.44931 -0.44580 -0.43166 -0.42619 -0.41510 -0.41365 -0.40269 -0.38274 -0.38088 -0.37991 -0.37877 -0.37142 -0.36750 -0.36624 -0.36196 -0.35895 -0.35493 -0.35113 -0.34689 -0.34202 -0.33520 -0.33299 -0.33001 -0.32295 -0.32231 -0.31718 -0.28221 -0.27596 -0.27162 -0.26140 -0.25123 -0.24679 -0.24395 -0.23518 -0.20309 -0.09900 -0.07652 -0.06809 -0.06100 -0.03315 -0.00616 0.01015 0.03687 0.04510 0.05026 0.05561 0.07596 0.07661 0.08422 0.08534 0.09223 0.10152 0.10484 0.11332 0.11509 0.12176 0.12830 0.13565 0.13682 0.14726 0.14957 0.14991 0.15590 0.16691 0.17191 0.17757 0.18015 0.18279 0.18899 0.20054 0.20275 0.21294 0.21374 0.22119 0.22607 0.22707 0.23099 0.23634 0.23904 0.24300 0.25424 0.25576 0.25945 0.26649 0.26943 0.27206 0.27991 0.28720 0.29137 0.29407 0.29885 0.30470 0.30909 0.30967 0.32186 0.33162 0.33908 0.34076 0.34798 0.35258 0.35401 0.36245 0.36632 0.37033 0.37426 0.37474 0.38135 0.38805 0.39299 0.39552 0.39794 0.40940 0.41754 0.42167 0.42265 0.43076 0.44217 0.45286 0.46205 0.46996 0.47568 0.48294 0.50262 0.50375 0.50710 0.53173 0.54118 0.56862 0.57694 0.57884 0.58803 0.59598 0.60951 0.62283 0.63807 0.64130 0.64533 0.65953 0.66832 0.68040 0.68577 0.69341 0.72255 0.74492 0.75534 0.76212 0.76652 0.78149 0.79694 0.80291 0.80664 0.82011 0.84276 0.84773 0.85483 0.85661 0.86944 0.88666 0.90207 0.90991 0.93467 0.94265 0.95148 0.96311 0.97418 0.97984 0.98632 0.98960 1.00186 1.03677 1.03921 1.04546 1.05420 1.05690 1.06192 1.07469 1.08202 1.08940 1.09394 1.11044 1.12556 1.13881 1.15216 1.17164 1.19433 1.20901 1.22216 1.23180 1.25306 1.30343 1.34960 1.36262 1.40045 1.42396 1.47311 1.50722 1.55038 1.62830 1.70809 1.79012 1.81187 1.85313 2.17962 22.22588 22.31782 22.39095 22.41555 22.45042 22.47375 22.54960 22.55058 22.55426 22.56823 22.59323 22.60603 22.63670 22.64906 22.70461 22.73218 22.76963 31.47515 31.52284 31.53826 41.48848 41.51337 41.53541 52.91837 52.93731 53.06542 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 F F F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.168620 -0.167129 -0.164332 -0.228809 -0.269717 -0.203690 -0.267121 -0.085241 -0.035149 0.044205 0.090558 0.430098 0.135421 -0.473930 0.329854 -0.404820 -0.265910 -0.377205 -0.185093 -0.180477 -0.330387 0.245909 -0.362437 0.223117 -0.220539 -0.669369 0.342084 0.286201 0.275249 0.265054 0.236235 0.236138 0.250871 0.261790 0.262298 0.233301 0.232598 0.215760 0.231523 0.231712 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 26 F F F O O O N N N C C C C C C C C C C C C C C C C C -0.168620 -0.167129 -0.164332 -0.228809 -0.269717 -0.203690 -0.267121 -0.085241 -0.035149 0.044205 0.090558 0.430098 0.135421 -0.131846 0.329854 -0.118619 0.009339 -0.112151 0.051142 0.055661 -0.079516 0.245909 0.161651 0.223117 0.245359 0.009627 0.00000 2.45386539e+00 -5.11235139e-01 -9.23191774e-02 3.02886633e+02 1.30805921e+01 2.84955215e+02 -2.13238633e-01 7.87248421e-01 1.02557389e+02 -0.0012 -0.0008 -0.0003 2.3863 3.6639 5.7219 7.6465 11.9236 18.6476 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2128 11.8611 18.4784 32.6589 36.2941 49.0118 68.5611 76.9447 96.3054 120.9852 129.2712 141.1358 155.1678 172.0446 203.0047 217.3881 239.2389 248.3872 252.2625 275.5016 306.6928 314.9528 342.8245 349.5574 389.4191 400.1869 424.4321 429.6694 436.4306 487.5193 520.2866 554.5226 564.4511 570.4184 573.1204 608.6597 627.7144 645.0008 647.5310 655.1347 697.1857 704.6213 731.4254 756.0102 779.0193 799.1685 804.6130 810.1526 812.3966 850.3290 909.6823 928.3019 945.9133 950.1387 957.3969 983.0550 985.2313 986.6634 986.6929 988.1745 996.5742 1016.6112 1022.0361 1026.8973 1042.3972 1074.2242 1102.8146 1108.6931 1112.8103 1135.1452 1136.6327 1151.4677 1182.5622 1190.6366 1205.1152 1250.5585 1264.4086 1286.2853 1309.9951 1335.5321 1350.3987 1360.2918 1373.2922 1383.4235 1393.5521 1397.8774 1403.5714 1446.4805 1451.0747 1462.7252 1464.5425 1474.1076 1485.4487 1486.9143 1501.7985 1551.1556 1599.4530 1611.4332 1620.6975 1675.6244 2998.0657 3000.8490 3012.7763 3060.2545 3072.5577 3094.8405 3110.2009 3143.8749 3149.6935 3162.6491 3164.0758 3175.2914 3183.3209 3191.7998 4.9909 16.6790 6.5337 5.6043 5.8247 2.9366 5.4280 8.1646 3.0382 5.5506 6.8936 2.1089 6.3646 5.2002 8.8321 5.2051 5.4531 1.7453 2.6477 10.6565 7.2790 6.3806 8.0298 4.2749 6.7061 7.8090 4.9169 4.6841 5.1136 4.9111 10.5572 3.1899 7.7462 4.5955 8.5016 12.3045 6.2023 7.6143 7.9691 7.3834 7.1194 2.1788 9.3276 7.8160 3.2866 1.0979 4.6298 1.5424 1.6162 6.3215 6.4899 1.3905 1.3983 6.4317 1.5380 5.6062 5.9589 1.4199 4.8251 2.0326 1.3546 5.9867 2.8196 2.7461 3.9812 3.4643 2.2165 2.1400 2.3296 1.8872 2.2164 1.6354 1.1076 1.0804 3.2163 1.1354 2.5340 2.3752 1.4668 1.5541 4.2000 1.5577 3.2152 2.4299 5.4736 6.0405 1.2729 1.2097 3.2409 3.1349 1.0398 1.0668 2.3297 1.2972 4.2100 7.0335 6.8595 7.8267 6.3358 10.8922 1.0359 1.0569 1.0582 1.1040 1.1069 1.0985 1.1028 1.0897 1.0882 1.0914 1.0940 1.0948 1.0997 1.0958 0.0002 0.0014 0.0013 0.0035 0.0045 0.0042 0.0150 0.0285 0.0166 0.0479 0.0679 0.0248 0.0903 0.0907 0.2145 0.1449 0.1839 0.0634 0.0993 0.4766 0.4034 0.3729 0.5560 0.3078 0.5992 0.7368 0.5219 0.5095 0.5739 0.6877 1.6838 0.5779 1.4541 0.8810 1.6453 2.6857 1.4399 1.8664 1.9687 1.8671 2.0389 0.6374 2.9401 2.6320 1.1752 0.4131 1.7660 0.5964 0.6285 2.6930 3.1642 0.7060 0.7372 3.4210 0.8306 3.1921 3.4079 0.8144 2.7677 1.1694 0.7926 3.6454 1.7353 1.7061 2.5488 2.3553 1.5883 1.5498 1.6997 1.4327 1.6871 1.2776 0.9126 0.9024 2.7521 1.0462 2.3869 2.3153 1.4830 1.6332 4.5125 1.6982 3.5727 2.7400 6.2628 6.9544 1.4774 1.4912 4.0207 3.9518 1.3140 1.3658 3.0288 1.6898 5.5944 9.9709 10.3392 11.9743 9.8052 18.0185 5.4862 5.6076 5.6589 6.0918 6.1568 6.1992 6.2856 6.3460 6.3606 6.4319 6.4530 6.5037 6.5660 6.5773 0.8514 0.0687 0.1778 0.8424 0.2648 0.9413 1.8348 1.5223 1.6100 1.8807 0.0351 16.1311 2.7562 2.2259 1.7431 0.1213 6.3526 0.6904 0.7367 0.1844 0.9040 2.5484 13.3108 10.0089 1.2326 5.3122 0.6550 0.2779 0.1468 1.4373 0.5960 5.7004 8.3143 4.5426 2.3880 22.3877 1.1110 6.0458 5.6849 10.8289 5.3565 26.6429 78.9172 9.1941 30.3257 4.1684 7.1191 3.1232 93.6106 11.4381 3.7237 2.5191 0.5043 14.9055 95.8031 55.7119 38.0400 4.6283 137.1699 4.1072 3.6504 142.7101 76.1554 73.3762 152.2856 69.0890 37.2466 26.0113 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