Gaussian 09 GINC-KIMIK2065 CBGUSER 000174245 EM64L-G09RevD.01 23-Sep-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 417.6754999999997 0 1 AuxInfo=1/0/N:19,20,26,23,14,15,30,28,21,17,29,27,22,13,25,18,16,24,1,9,10,8,12,11,6,7,4,5,3,2/E:(1,2)(5,6)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,25.1,26.1,27.1,28.1/rA:50ClOOO1O1O1O1NN2N2NNC3CCC3C3C3CCC3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;s8;s8;s8;s2s13;s13;s3s17;s14;s15;s16;s9s18s21;s2;s10;s11s24;s3;s1s24;s25;s12s28;s27s29;s14;s14;s15;s15;s17;s19;s19;s19;s20;s20;s20;s21;s23;s23;s23;s26;s26;s26;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24380.inp" -scrdir="/scratch/" chk=000174245.chk nprocshared=4 mem=3800MB #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 000174245 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 35 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 11 12 13 13 14 14 14 15 15 15 16 17 17 18 19 19 19 20 20 20 21 21 23 23 23 24 24 25 26 26 26 27 28 28 29 30 27 16 23 18 26 11 11 12 12 13 14 15 10 22 24 25 29 16 17 19 31 32 20 33 34 21 18 35 22 36 37 38 39 40 41 22 42 43 44 45 25 27 28 46 47 48 30 29 49 30 50 1.7272 1.363 1.4259 1.3627 1.426 1.2532 1.2532 1.2547 1.2549 1.412 1.4486 1.4485 1.2529 1.4 1.4054 1.4233 1.42 1.395 1.3949 1.5165 1.0943 1.0968 1.5166 1.0959 1.0968 1.395 1.3949 1.0876 1.3949 1.0951 1.0951 1.0947 1.0936 1.0945 1.0948 1.3951 1.0852 1.0952 1.0938 1.0927 1.3945 1.3945 1.395 1.0934 1.0945 1.0946 1.395 1.395 1.0875 1.395 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 16 18 13 13 14 10 9 4 4 5 6 6 7 8 8 16 8 8 8 19 19 31 8 8 8 20 20 33 2 2 13 13 13 18 3 3 17 14 14 14 36 36 37 15 15 15 39 39 40 16 16 22 9 9 18 2 2 2 43 43 44 10 10 25 11 11 24 3 3 3 46 46 47 1 1 24 25 25 29 12 12 28 27 27 29 2 3 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 23 26 14 15 15 22 24 5 25 25 7 29 29 16 17 17 19 31 32 31 32 32 20 33 34 33 34 34 13 21 21 18 35 35 17 22 22 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 18 21 21 43 44 45 44 45 45 25 27 27 24 28 28 46 47 48 47 48 48 24 30 30 29 49 49 28 30 30 29 50 50 117.0062 117.0079 120.3638 120.3693 119.2639 109.9339 109.9137 122.2919 118.8526 118.8555 122.0335 118.9845 118.982 120.5884 119.4002 120.0114 110.1479 112.8537 110.1453 108.5996 108.9969 105.9534 110.1442 112.0306 110.0337 109.5625 108.9591 105.9931 120.9042 119.1085 119.9873 119.9948 120.6231 119.379 119.2353 120.7584 120.0064 111.2559 111.3351 110.3303 107.763 108.0 108.0201 111.2322 111.6235 110.0266 108.4852 107.4911 107.8301 120.0067 118.9703 121.0019 120.5936 119.413 119.9934 112.7423 108.302 108.8744 108.5924 109.799 108.4322 119.7819 120.1658 120.0524 121.1571 118.8532 119.9897 108.2747 110.6214 110.5611 108.6396 108.6011 110.0775 121.4468 118.5856 119.9676 119.9826 120.2581 119.7593 120.0019 119.9934 120.0047 120.003 118.8786 121.1184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 16 16 16 26 26 18 18 18 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 22 10 10 9 9 4 4 5 5 6 6 7 7 8 8 17 17 8 8 16 16 8 8 8 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 2 2 13 13 13 13 35 35 3 3 17 17 16 16 42 42 10 10 27 27 10 10 25 25 11 11 24 24 1 1 24 24 25 25 49 49 12 12 28 28 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 16 16 23 23 23 18 18 26 26 26 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 22 22 24 24 25 25 25 25 29 29 29 29 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 29 29 29 29 30 30 30 30 13 21 43 44 45 17 22 46 47 48 16 17 16 17 19 31 32 19 31 32 20 33 34 20 33 34 24 18 21 25 27 24 28 24 28 28 30 28 30 2 21 2 21 18 35 18 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 22 42 22 42 3 22 3 22 9 21 9 21 9 18 9 18 11 28 11 28 1 30 1 30 29 49 29 49 29 50 29 50 12 30 12 30 27 50 27 50 89.9985 -89.9898 3.1679 123.3518 -118.9359 90.0219 -90.0021 -178.8377 62.222 -59.9794 59.3493 -120.6417 -120.0146 59.9943 89.0929 -32.4622 -150.6472 -91.5361 146.9087 28.7238 89.1034 -33.1171 -150.7571 -90.2675 147.512 29.872 179.9948 -90.0024 90.0016 89.9966 -90.0364 179.9816 -0.0038 -0.0363 179.9782 0.015 179.9561 179.9795 -0.0793 -0.0078 179.9805 179.9832 -0.0285 -179.9939 0.6465 0.015 -179.3446 -61.7046 58.5187 178.4455 62.3487 -177.4279 -57.5012 177.3452 -62.4314 57.4953 -65.1538 56.1724 175.8461 58.5133 179.8395 -60.4868 174.0598 -64.614 55.0598 -179.9934 -1.6504 0.0181 178.3611 179.9851 0.0089 -0.6473 179.3765 0.009 -179.9951 179.9848 -0.0193 -179.9982 0.0058 1.693 -178.303 -0.0018 179.9835 -179.9689 0.0164 0.0283 -179.9514 179.9953 0.0155 179.9462 -0.0302 -0.0394 179.9842 179.9952 0.0177 -0.0245 179.998 179.9716 0.0305 -0.0518 -179.993 -179.9397 0.0373 0.0015 179.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 300 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 50 50 50 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= 25200 NPrTT= 128960 LenC2= 19375 LenP2D= 58341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.99D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00407 0.00529 0.00613 0.00950 0.01024 0.01199 0.01313 0.01427 0.01487 0.01703 0.01768 0.01930 0.01939 0.01966 0.01979 0.02042 0.02107 0.02134 0.02145 0.02150 0.02154 0.02156 0.02160 0.02170 0.02182 0.02271 0.02397 0.02575 0.02652 0.02780 0.03910 0.04244 0.04541 0.05507 0.05534 0.05575 0.05621 0.05749 0.05798 0.05816 0.08969 0.09337 0.09632 0.09869 0.10182 0.10218 0.10731 0.10794 0.12874 0.13235 0.15236 0.15645 0.15803 0.15916 0.15963 0.15994 0.15997 0.16011 0.16019 0.16031 0.16056 0.16072 0.16139 0.16171 0.16289 0.17192 0.20776 0.22115 0.22469 0.22817 0.23335 0.23627 0.23802 0.24185 0.24272 0.24422 0.24615 0.24927 0.24983 0.24990 0.24995 0.25039 0.25196 0.25217 0.25581 0.28116 0.28966 0.30105 0.30803 0.31180 0.31832 0.32690 0.33652 0.34035 0.34090 0.34159 0.34190 0.34249 0.34261 0.34271 0.34283 0.34315 0.34345 0.34383 0.34403 0.34493 0.34520 0.34659 0.35041 0.35112 0.35259 0.35637 0.37471 0.37773 0.38515 0.39286 0.39823 0.40911 0.41613 0.42241 0.42813 0.42983 0.43139 0.44456 0.44640 0.45264 0.45621 0.45948 0.46467 0.46678 0.47000 0.47579 0.49454 0.51257 0.53843 0.54688 0.74140 0.75568 0.81429 0.81581 0.81971 0.82067 0.91339 RFO step: Lambda=-7.64603677D-07. 1 2 3 0.00172109 0.00000218 0.00000000 0.00000489 0.00000473 0.00000473 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 3.43808 2.65585 2.77665 2.61633 2.79030 2.45072 2.44518 2.44513 2.44915 2.62179 2.81628 2.80758 2.48610 2.62714 2.60440 2.78739 2.77833 2.77209 2.69191 2.91523 2.07374 2.09404 2.92332 2.08605 2.08890 2.61920 2.66348 2.06023 2.72507 2.08212 2.08917 2.08937 2.08450 2.08776 2.08823 2.71333 2.06575 2.09019 2.07802 2.09076 2.73326 2.72657 2.65146 2.08069 2.08202 2.08299 2.63296 2.65470 2.06431 2.67890 2.06508 2.04780 2.15383 2.19557 2.10127 1.98124 2.02099 2.14180 2.15783 2.05353 2.07183 2.16689 2.06077 2.05552 2.16090 2.09815 2.02353 1.97768 1.90990 1.86008 1.91715 1.91664 1.87920 1.98567 1.90921 1.86545 1.93460 1.90655 1.85668 2.03834 2.14303 2.10065 2.16338 2.10802 2.01153 1.97000 2.23159 2.08101 1.92106 1.95154 1.91740 1.89716 1.89466 1.88070 1.95102 1.93653 1.91926 1.88264 1.88968 1.88261 2.14687 2.12097 2.01416 2.08855 2.14516 2.04935 1.93595 1.83212 1.93833 1.92231 1.91533 1.91845 2.08024 2.18499 2.00450 2.09537 2.03737 2.15039 1.80967 1.93818 1.93364 1.94360 1.93821 1.89993 2.09584 2.03911 2.14771 2.06821 2.10215 2.11274 2.08663 2.07663 2.11992 2.07540 2.12482 2.08297 -3.05415 0.03565 1.02535 3.10116 -1.10957 3.09123 -0.08779 -3.11130 1.08279 -1.03083 -0.30545 2.87526 2.95186 -0.15062 1.78655 -0.35942 -2.38671 -1.46388 2.67334 0.64605 1.52210 -0.65181 -2.65521 -1.51718 2.59210 0.58870 2.95110 3.12406 -0.00061 2.47911 -0.84751 2.81184 -0.34095 -0.32820 2.80219 0.00186 3.13965 3.14140 -0.00400 -0.06260 3.12946 3.04140 -0.04973 3.12566 -0.04125 0.02021 3.13649 -1.13736 0.97315 3.06045 1.00460 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0.00061 0.00048 0.00049 0.00041 -0.00011 -0.00020 0.00009 0.00001 0.00009 0.00031 0.00023 0.00031 0.00044 0.00037 0.00045 0.00052 0.00047 0.00051 0.00046 0.00041 0.00044 0.00044 0.00039 0.00043 -0.00042 -0.00019 -0.00029 -0.00006 -0.00017 -0.00046 -0.00009 -0.00038 0.00027 0.00031 0.00061 0.00064 -0.00025 -0.00028 -0.00047 -0.00051 -0.00034 -0.00012 -0.00028 -0.00006 0.00012 0.00020 0.00004 0.00013 0.00016 0.00015 -0.00005 -0.00006 0.00000 -0.00005 -0.00009 -0.00013 0.00007 0.00010 0.00008 0.00011 0.00000 0.00004 -0.00004 0.00001 0.00010 -0.00018 -0.00027 -0.00004 0.00025 -0.00007 -0.00014 -0.00007 -0.00006 -0.00007 0.00011 0.00004 -0.00026 -0.00005 0.00035 0.00012 0.00007 -0.00001 -0.00026 0.00003 0.00008 0.00000 -0.00005 -0.00002 0.00003 0.00003 0.00009 0.00004 -0.00007 -0.00011 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00020 0.00001 0.00015 0.00003 -0.00004 -0.00028 -0.00009 -0.00001 -0.00005 0.00000 -0.00007 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00008 0.00003 0.00018 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0.00017 -0.00019 -0.00021 -0.00030 -0.00051 -0.00061 -0.00082 -0.00008 -0.00032 0.00023 -0.00002 0.00123 0.00125 0.00096 0.00178 0.00181 0.00151 0.00172 0.00175 0.00145 0.00039 0.00041 0.00043 0.00044 0.00046 0.00048 0.00040 0.00042 0.00044 0.00056 0.00068 0.00077 0.00089 0.00004 0.00042 0.00027 0.00066 0.00022 -0.00004 -0.00023 -0.00049 -0.00037 -0.00010 -0.00048 -0.00021 -0.00097 -0.00081 -0.00064 -0.00048 0.00068 0.00075 0.00031 0.00038 0.00043 0.00038 0.00027 0.00023 -0.00001 -0.00001 -0.00007 -0.00007 0.00007 0.00008 0.00011 0.00012 -0.00016 -0.00016 -0.00017 -0.00018 0.00016 -0.00025 -0.00034 -0.00005 0.00036 -0.00007 -0.00015 -0.00008 -0.00007 -0.00017 0.00017 0.00008 -0.00038 -0.00017 0.00048 0.00016 0.00011 0.00018 -0.00027 -0.00005 0.00011 -0.00007 -0.00009 0.00000 0.00003 -0.00017 0.00013 0.00005 -0.00015 -0.00014 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00010 0.00010 0.00005 0.00002 -0.00001 -0.00043 -0.00004 0.00001 -0.00004 0.00002 -0.00013 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00024 0.00002 0.00040 -0.00053 0.00003 0.00015 -0.00023 0.00013 0.00007 -0.00020 0.00007 -0.00007 0.00000 -0.00011 0.00000 0.00012 -0.00002 0.00015 -0.00042 0.00079 -0.00044 -0.00011 0.00001 0.00003 0.00002 -0.00008 0.00007 -0.00005 -0.00013 0.00017 -0.00002 -0.00014 0.00017 -0.00003 -0.00016 0.00009 0.00007 0.00009 -0.00049 0.00002 0.00017 0.00016 0.00007 -0.00011 0.00002 0.00004 0.00002 0.00002 0.00002 -0.00008 0.00010 -0.00001 0.00007 -0.00012 0.00005 0.00013 0.00027 0.00001 -0.00041 -0.00012 0.00013 -0.00020 0.00012 0.00001 -0.00035 0.00015 0.00019 -0.00017 -0.00002 -0.00028 -0.00004 0.00048 0.00003 0.00015 -0.00010 -0.00005 -0.00018 0.00011 0.00006 0.00005 -0.00009 0.00004 -0.00002 0.00019 -0.00017 -0.00012 0.00021 -0.00096 -0.00122 -0.00090 0.00296 0.00285 -0.00170 -0.00155 -0.00138 0.00069 0.00036 0.00177 0.00143 0.00102 -0.00009 0.00019 -0.00002 -0.00114 -0.00086 -0.00028 -0.00021 -0.00018 0.00064 0.00071 0.00074 -0.00063 -0.00001 0.00022 0.00018 -0.00026 -0.00189 -0.00225 -0.00216 -0.00252 0.00013 0.00009 -0.00007 -0.00012 -0.00032 -0.00065 0.00000 -0.00033 0.00042 0.00009 0.00012 -0.00022 0.00132 0.00127 0.00105 0.00209 0.00204 0.00182 0.00216 0.00211 0.00189 0.00092 0.00088 0.00094 0.00090 0.00087 0.00092 0.00084 0.00080 0.00086 0.00014 0.00049 0.00048 0.00083 -0.00013 -0.00004 0.00018 0.00028 0.00049 0.00027 0.00038 0.00015 -0.00062 -0.00039 -0.00096 -0.00072 -0.00130 -0.00092 -0.00092 -0.00054 0.00080 0.00095 0.00035 0.00051 0.00059 0.00053 0.00021 0.00016 -0.00001 -0.00006 -0.00016 -0.00020 0.00014 0.00018 0.00019 0.00024 -0.00016 -0.00012 -0.00021 -0.00017 3.43824 2.65560 2.77631 2.61628 2.79066 2.45065 2.44503 2.44505 2.44908 2.62163 2.81645 2.80766 2.48572 2.62697 2.60488 2.78755 2.77844 2.77227 2.69164 2.91518 2.07385 2.09397 2.92323 2.08605 2.08893 2.61903 2.66361 2.06027 2.72492 2.08198 2.08921 2.08936 2.08448 2.08774 2.08822 2.71343 2.06584 2.09024 2.07804 2.09075 2.73282 2.72654 2.65147 2.08065 2.08204 2.08286 2.63295 2.65468 2.06429 2.67891 2.06508 2.04757 2.15385 2.19597 2.10074 1.98127 2.02114 2.14157 2.15796 2.05360 2.07163 2.16696 2.06070 2.05552 2.16079 2.09815 2.02365 1.97766 1.91006 1.85966 1.91794 1.91620 1.87909 1.98568 1.90924 1.86547 1.93452 1.90662 1.85663 2.03821 2.14320 2.10063 2.16324 2.10818 2.01150 1.96984 2.23168 2.08108 1.92115 1.95105 1.91742 1.89733 1.89482 1.88077 1.95091 1.93655 1.91931 1.88266 1.88970 1.88263 2.14679 2.12107 2.01415 2.08862 2.14505 2.04940 1.93608 1.83238 1.93834 1.92191 1.91521 1.91859 2.08004 2.18511 2.00451 2.09502 2.03752 2.15059 1.80949 1.93816 1.93335 1.94356 1.93868 1.89995 2.09598 2.03901 2.14765 2.06803 2.10226 2.11280 2.08668 2.07654 2.11996 2.07538 2.12501 2.08280 -3.05427 0.03586 1.02439 3.09994 -1.11047 3.09420 -0.08493 -3.11300 1.08125 -1.03221 -0.30476 2.87561 2.95363 -0.14918 1.78757 -0.35951 -2.38653 -1.46390 2.67220 0.64519 1.52182 -0.65201 -2.65539 -1.51654 2.59281 0.58944 2.95047 3.12405 -0.00038 2.47929 -0.84777 2.80995 -0.34320 -0.33037 2.79967 0.00200 3.13973 3.14133 -0.00412 -0.06292 3.12880 3.04140 -0.05006 3.12608 -0.04116 0.02032 3.13627 -1.13604 0.97442 3.06150 1.00669 3.11715 -1.07896 3.07032 -1.10241 0.98467 -1.07944 1.02288 3.10428 1.08075 -3.10012 -1.01873 3.12102 -1.05985 1.02154 -3.05554 0.03170 0.03281 3.12004 3.13521 0.02758 0.01798 -3.08966 0.01020 3.13557 3.11216 -0.04566 3.14101 0.01621 0.05070 -3.07410 -0.20143 2.95251 3.10701 -0.02225 0.14911 -2.95614 3.11232 0.00708 -3.10426 0.02312 0.02537 -3.13043 -3.10217 0.03936 0.00418 -3.13748 3.12495 -0.01269 -0.00234 -3.13998 -3.13924 0.00242 -0.00158 3.14008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000043 0.007177 0.001721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.122024e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 11 12 13 13 14 14 14 15 15 15 16 17 17 18 19 19 19 20 20 20 21 21 23 23 23 24 24 25 26 26 26 27 28 28 29 30 27 16 23 18 26 11 11 12 12 13 14 15 10 22 24 25 29 16 17 19 31 32 20 33 34 21 18 35 22 36 37 38 39 40 41 22 42 43 44 45 25 27 28 46 47 48 30 29 49 30 50 1.8194 1.4054 1.4693 1.3845 1.4766 1.2969 1.2939 1.2939 1.296 1.3874 1.4903 1.4857 1.3156 1.3902 1.3782 1.475 1.4702 1.4669 1.4245 1.5427 1.0974 1.1081 1.547 1.1039 1.1054 1.386 1.4095 1.0902 1.442 1.1018 1.1055 1.1056 1.1031 1.1048 1.105 1.4358 1.0931 1.1061 1.0996 1.1064 1.4464 1.4428 1.4031 1.1011 1.1018 1.1023 1.3933 1.4048 1.0924 1.4176 1.0928 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 16 18 13 13 14 10 9 4 4 5 6 6 7 8 8 16 8 8 8 19 19 31 8 8 8 20 20 33 2 2 13 13 13 18 3 3 17 14 14 14 36 36 37 15 15 15 39 39 40 16 16 22 9 9 18 2 2 2 43 43 44 10 10 25 11 11 24 3 3 3 46 46 47 1 1 24 25 25 29 12 12 28 27 27 29 2 3 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 23 26 14 15 15 22 24 5 25 25 7 29 29 16 17 17 19 31 32 31 32 32 20 33 34 33 34 34 13 21 21 18 35 35 17 22 22 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 18 21 21 43 44 45 44 45 45 25 27 27 24 28 28 46 47 48 47 48 48 24 30 30 29 49 49 28 30 30 29 50 50 117.3305 123.4053 125.7968 120.3938 113.5167 115.7941 122.7161 123.6344 117.6585 118.7071 124.1537 118.0737 117.7725 123.8102 120.2151 115.9397 113.3129 109.4294 106.5745 109.8448 109.8153 107.6704 113.7706 109.3895 106.8825 110.8444 109.2375 106.3799 116.7882 122.7867 120.3583 123.9526 120.7805 115.2524 112.8727 127.8606 119.2332 110.0688 111.8152 109.8589 108.6993 108.556 107.7563 111.7854 110.9549 109.9656 107.8673 108.2709 107.8659 123.0068 121.5227 115.4027 119.665 122.9088 117.4194 110.9217 104.9726 111.0584 110.1404 109.7404 109.9193 119.1888 125.1905 114.8494 120.0556 116.7327 123.2084 103.6862 111.0495 110.7892 111.3602 111.051 108.8578 120.0827 116.8323 123.0545 118.4995 120.4445 121.0509 119.5549 118.9823 121.4625 118.9118 121.743 119.3452 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 23 23 16 16 16 26 26 18 18 18 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 22 10 10 9 9 4 4 5 5 6 6 7 7 8 8 17 17 8 8 16 16 8 8 8 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 2 2 13 13 13 13 35 35 3 3 17 17 16 16 42 42 10 10 27 27 10 10 25 25 11 11 24 24 1 1 24 24 25 25 49 49 12 12 28 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 16 16 23 23 23 18 18 26 26 26 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 22 22 24 24 25 25 25 25 29 29 29 29 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 29 29 29 29 30 30 30 13 21 43 44 45 17 22 46 47 48 16 17 16 17 19 31 32 19 31 32 20 33 34 20 33 34 24 18 21 25 27 24 28 24 28 28 30 28 30 2 21 2 21 18 35 18 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 22 42 22 42 3 22 3 22 9 21 9 21 9 18 9 18 11 28 11 28 1 30 1 30 29 49 29 49 29 50 29 50 12 30 12 30 27 50 27 -174.9898 2.0426 58.748 177.6833 -63.5738 177.1147 -5.0297 -178.2644 62.0396 -59.0622 -17.5013 164.74 169.1291 -8.6297 102.3617 -20.5933 -136.7486 -83.8739 153.1712 37.0158 87.2099 -37.3457 -152.1322 -86.928 148.5164 33.7299 169.0856 178.9956 -0.0349 142.0426 -48.5586 161.1066 -19.5352 -18.8047 160.5535 0.1068 179.8886 179.9891 -0.2292 -3.5866 179.3046 174.2597 -2.8491 179.087 -2.3632 1.1578 179.7076 -65.1657 55.7575 175.3506 57.5596 178.4828 -61.9241 175.7925 -63.2843 56.3088 -61.8997 58.5561 177.808 61.8706 -177.6736 -58.4217 178.773 -60.7712 58.4807 -175.0778 1.7877 1.8521 178.7176 179.6421 1.5821 1.0197 -177.0403 0.5563 179.6393 178.2921 -2.6249 180.0019 0.951 2.9597 -176.0913 -11.4661 169.219 178.0712 -1.2437 8.4974 -169.4286 178.3025 0.3764 -177.8945 1.2942 1.4415 -179.3698 -177.7404 2.2583 0.2485 -179.7528 179.0385 -0.7377 -0.1451 -179.9213 -179.8559 0.1453 -0.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.6754999999997 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6.319354 6.142749 1.252926 0.000000 5.181001 6.079928 5.978824 1.253165 1.253171 4.995412 5.977379 7.909412 3.282240 2.828972 0.000000 5.123377 10.520868 7.963720 4.980929 5.979491 1.254709 1.254868 11.702649 6.155294 5.614519 4.864125 0.000000 6.618317 2.399372 3.654079 7.635198 5.477701 10.953276 10.963166 1.411969 4.189838 4.764759 6.599577 10.298862 0.000000 9.017513 3.018978 5.858601 9.551872 7.488209 13.181728 13.296856 1.448617 6.459215 7.157767 8.659834 12.596050 2.481935 0.000000 8.322954 3.894953 5.310258 9.744296 7.556456 13.092205 12.996232 1.448504 6.453224 6.787688 8.719364 12.390665 2.481905 2.499623 0.000000 6.632274 1.363022 4.152654 6.509360 4.400585 10.194874 10.460167 2.438091 3.690900 4.262120 5.578982 9.670921 1.394995 3.101585 3.556915 0.000000 5.565115 3.667652 2.378960 7.717127 5.594706 10.474380 10.226648 2.423492 3.700177 4.272560 6.568403 9.693337 1.394942 3.548369 3.086003 2.416296 0.000000 4.280205 4.152928 1.362718 6.699567 4.685459 9.132768 8.842888 3.701810 2.427726 3.044080 5.504631 8.325288 2.416003 4.741567 4.402049 2.790017 1.394891 0.000000 9.268541 4.288508 5.946891 10.419213 8.387217 13.724182 13.677266 2.431353 6.943975 7.783668 9.480918 13.068560 3.265531 1.516461 3.301101 4.104413 3.876239 5.056750 0.000000 8.919731 3.859953 6.237077 9.650079 7.514707 13.282475 13.353525 2.431324 6.946719 7.090484 8.717897 12.666940 3.265643 3.289042 1.516602 3.885614 4.098587 5.231133 4.452736 0.000000 5.597707 2.377735 3.666180 5.263211 3.165015 8.810701 9.111799 3.711397 2.413430 3.029184 4.275665 8.299051 2.416016 4.417280 4.744011 1.394958 2.789919 2.416139 5.233838 5.065908 0.000000 4.301189 3.653603 2.397333 5.381166 3.363211 8.207494 8.210612 4.201779 1.400027 2.173934 4.227140 7.534236 2.789861 5.093612 5.086232 2.416311 2.416148 1.394947 5.635307 5.638941 1.395064 0.000000 8.401754 1.425889 6.292729 6.959461 5.051039 11.244949 11.819181 3.430887 5.504806 5.716070 6.297745 10.897807 3.237735 3.810634 4.066039 2.378244 4.470424 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2.704048 3.560365 2.727757 3.570038 9.667424 4.269668 3.698417 2.426508 2.437880 8.280330 10.513237 10.413103 7.493320 7.891999 6.601934 11.135183 10.578816 6.119663 5.582754 8.548093 2.415610 1.394954 7.009291 2.790114 0.000000 3.993006 9.156382 6.642431 4.098685 4.720638 2.305954 2.306059 10.290928 4.769424 4.194515 3.707943 1.420004 8.889755 11.204387 10.972416 8.277343 8.297960 6.940240 11.703096 11.252975 6.915438 6.135830 9.541434 2.789097 2.415919 6.935945 2.416213 1.394953 0.000000 2.689733 8.916344 5.640430 4.928638 4.953224 3.569872 2.727625 9.680793 4.273426 3.701338 4.212785 2.437807 8.294641 10.671441 10.280032 7.885391 7.525801 6.152105 11.071161 10.677054 6.586951 5.587611 9.362110 2.415362 2.789658 5.903908 1.394971 2.416219 1.394990 0.000000 9.050922 2.415025 6.056177 8.952090 6.987537 12.749265 13.015950 2.127775 6.195497 6.958339 8.150876 12.247126 2.668792 1.094332 3.378483 2.784062 3.867962 4.840387 2.134439 3.924584 4.027488 4.905202 3.407119 8.242461 8.761032 6.489923 9.182052 10.097879 10.878998 10.465415 0.000000 9.944819 3.532943 6.812743 10.282880 8.225274 14.072536 14.237861 2.096636 7.406414 8.020359 9.433473 13.512305 3.344169 1.096806 2.607358 3.889388 4.453513 5.694635 2.141373 3.055988 5.265308 6.031217 3.992286 9.381830 10.005519 7.360773 10.259497 11.378410 12.112871 11.602465 1.749386 0.000000 7.629313 4.494798 4.689521 9.693078 7.500933 12.722008 12.470077 2.119005 6.171541 6.412471 8.595291 11.945201 2.658126 3.374645 1.095943 3.861021 2.754287 3.993388 3.933258 2.148078 4.823623 4.877287 4.675813 7.785783 8.758128 5.617427 8.350121 10.095729 10.537550 9.743788 4.226058 3.647457 0.000000 9.192685 4.699141 6.057839 10.785880 8.601538 14.107288 13.960630 2.095157 7.398233 7.800373 9.764107 13.384925 3.343424 2.610242 1.096814 4.464477 3.868282 5.244194 3.072070 2.141018 5.698168 6.021234 4.918860 9.194482 10.073545 6.768468 9.846204 11.439121 11.969791 11.239403 3.651025 2.457753 1.751134 0.000000 5.911515 4.556723 2.605216 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5.126062 4.252352 6.759860 2.834377 4.265062 0.000000 2.832565 6.329083 5.237951 3.668216 2.850103 5.081307 5.064895 7.754061 2.364337 1.378189 2.530754 4.336000 6.383169 8.551035 8.754488 5.484527 6.029227 4.805181 9.260935 9.264611 4.100788 3.586927 5.979939 0.000000 4.136252 6.962326 6.479537 2.373499 2.384000 4.175205 4.782994 8.707714 3.582394 2.436331 1.475022 3.761230 7.367773 9.403587 9.779656 6.320429 7.150430 5.985434 9.941574 10.426200 4.971515 4.699840 6.351928 1.446376 0.000000 3.971837 6.675453 1.476564 7.689587 5.767610 9.173091 8.519559 6.170105 2.818842 4.060445 6.397689 8.226092 5.003028 7.532264 6.384408 5.285174 3.733594 2.519546 8.441005 6.582007 4.509204 3.085670 7.328573 4.662345 5.885925 0.000000 1.819351 7.308143 5.540663 4.796544 4.269592 4.792152 4.155338 8.497099 3.068976 2.504623 3.804927 3.760193 7.132525 9.336299 9.413940 6.377885 6.629259 5.351484 10.209647 9.712246 5.032949 4.333753 7.059981 1.442841 2.434700 4.765658 0.000000 4.642172 8.268643 7.656416 2.740595 3.602866 2.773248 3.642478 10.062000 4.825582 3.733014 2.450771 2.484471 8.718993 10.732743 11.136129 7.664449 8.472015 7.267125 11.293432 11.723844 6.315310 6.015223 7.576173 2.506714 1.403092 6.912153 2.824533 0.000000 4.075656 8.975892 7.800931 4.139492 4.772726 2.371979 2.370026 10.571549 5.150997 4.231752 3.741771 1.470229 9.210284 11.296203 11.585343 8.260498 8.837520 7.571660 12.011598 12.004817 6.894101 6.424851 8.398564 2.865826 2.413122 6.924425 2.420902 1.404808 0.000000 2.745860 8.560971 6.856182 5.004848 5.056962 3.650172 2.762603 9.870621 4.440489 3.768366 4.288274 2.488167 8.510637 10.667864 10.803527 7.706001 8.021251 6.736312 11.527114 11.077857 6.357158 5.719761 8.183457 2.493208 2.814351 5.958796 1.393303 2.462109 1.417615 0.000000 8.398484 2.173930 6.288841 9.417380 7.786932 12.757388 12.707183 2.124455 6.400855 6.749851 8.600157 12.099305 2.696128 1.097377 3.381800 2.761469 4.049823 5.075250 2.175654 4.017321 4.068460 5.098157 3.385979 8.049493 8.870030 7.573966 8.813701 10.152549 10.699925 10.099254 0.000000 9.444746 3.777743 6.672965 10.983556 9.194869 14.260705 14.080433 2.095508 7.493432 8.067423 10.092400 13.536415 3.314942 1.108119 2.535680 4.041533 4.399484 5.692461 2.183291 2.914474 5.376249 6.124674 5.097908 9.394509 10.321849 8.092864 10.076857 11.632061 12.116588 11.407781 1.780559 0.000000 8.510822 4.731781 4.349667 10.411774 8.234293 13.584474 13.349475 2.124819 6.219130 7.202437 9.326549 12.816170 2.656811 3.371301 1.103888 4.046792 2.592675 3.885499 3.939972 2.197027 4.952498 4.945511 6.137025 8.515599 9.528358 5.784231 9.196975 10.891999 11.356179 10.589026 4.216912 3.596341 0.000000 9.739812 4.744188 5.949933 11.308661 9.244295 14.701560 14.535749 2.093589 7.477365 8.304385 10.320652 13.970571 3.329035 2.519651 1.105399 4.547446 3.886997 5.279388 2.860373 2.177572 5.754380 6.115509 6.172450 9.661847 10.613784 7.410701 10.393918 11.987793 12.507952 11.782473 3.582617 2.410500 1.768813 0.000000 6.558791 4.626286 2.430087 9.329397 7.180899 11.970732 11.536248 2.693776 4.563892 5.691594 8.137260 11.106031 2.192559 4.158730 2.512751 3.460410 1.090226 2.118069 5.140317 2.804544 3.881362 3.418231 5.897225 6.911177 8.077378 3.904162 7.405008 9.375326 9.672095 8.784423 4.577735 4.506989 2.061966 3.570921 0.000000 9.595870 2.589274 6.931135 9.241089 7.529482 13.259829 13.567114 2.838541 6.999681 7.290364 8.550749 12.775076 3.443081 2.181823 3.800141 3.415374 4.739373 5.731809 1.101810 5.094313 4.666895 5.729343 3.511440 8.629568 9.193186 8.174968 9.680727 10.544540 11.351110 10.971138 2.499922 3.095690 4.251544 3.558687 5.247255 0.000000 10.517166 4.034166 7.242873 10.811215 8.945632 14.701363 14.855319 2.795379 7.986493 8.506719 10.026318 14.134813 3.923205 2.206728 3.031434 4.501855 5.007875 6.251987 1.105543 4.267434 5.827358 6.634822 5.190085 9.879856 10.582729 8.618965 10.832546 11.960723 12.684506 12.177729 3.106041 2.569659 3.574373 2.321638 5.146749 1.793672 0.000000 10.713355 3.723202 8.113624 10.764350 9.151494 14.632968 14.832484 3.475925 8.376943 8.686026 10.095260 14.104756 4.476511 2.182003 4.178959 4.638879 5.802504 6.955343 1.105645 5.133852 5.984001 7.058165 4.619896 10.016369 10.649563 9.450079 10.959392 11.968999 12.697940 12.244356 2.526705 2.495494 4.947464 3.665069 6.145246 1.792144 1.786121 0.000000 7.795489 5.348707 4.348556 11.110514 9.087364 13.577885 12.959232 2.848671 6.343644 7.370636 9.954901 12.641605 3.197097 3.832866 2.208268 4.542131 2.922202 4.059779 5.097309 1.103072 5.308524 5.159778 6.749547 8.569936 9.806672 5.749375 8.897867 11.059512 11.241585 10.244167 4.320931 3.588385 2.575950 3.108208 2.274449 5.638091 5.089600 5.860914 0.000000 9.137450 5.342716 5.960312 11.944427 10.000828 14.697706 14.187678 2.811734 7.584388 8.450830 10.883520 13.816089 3.767736 3.089453 2.199110 4.983602 4.117341 5.414294 4.286239 1.104794 6.058216 6.291192 6.764176 9.711959 10.862184 7.395332 10.138615 12.139670 12.408585 11.482527 3.689507 2.382421 3.115657 2.533980 3.706644 5.104439 4.269266 4.796394 1.784698 0.000000 9.504238 6.320507 5.651228 12.448058 10.345090 15.187280 14.648442 3.480799 7.842211 8.883618 11.320330 14.288322 4.299701 4.225045 2.186687 5.727113 4.187319 5.446404 5.133966 1.105043 6.672894 6.609659 7.785381 10.131360 11.307564 7.066003 10.550293 12.606071 12.867991 11.914176 5.027337 3.739659 2.527781 2.504357 3.384644 5.857279 4.777513 5.827241 1.789467 1.786274 0.000000 4.993365 2.730244 4.667168 4.988681 3.388036 8.264237 8.460009 4.677718 2.666720 2.369212 4.041650 7.692090 3.480413 5.174036 5.960878 2.168026 3.883978 3.425573 5.754727 6.731925 1.093145 2.145509 2.505279 3.613332 4.264594 5.161751 4.681991 5.579868 6.268385 5.903383 4.620645 6.119072 5.985219 6.686372 4.972132 5.108514 6.485966 6.439863 6.353955 7.011217 7.722754 0.000000 7.271164 2.131451 6.412741 5.534004 4.232808 9.629291 10.217888 4.813118 4.817483 4.440050 5.002060 9.297108 4.105995 4.794310 6.200039 2.754227 5.044531 5.084074 4.782038 7.281598 2.798135 4.116605 1.106081 5.546514 5.755527 7.106846 6.769602 7.005584 7.954714 7.865693 4.246175 5.857366 6.350400 6.581045 6.067913 3.879425 5.588345 5.261591 7.245337 7.428858 8.258373 2.300209 0.000000 8.405881 2.050136 7.496419 7.066165 5.989305 10.978604 11.485998 4.763282 6.219024 5.910024 6.637703 10.628422 4.493985 4.190503 6.199264 3.330402 5.738166 6.114265 4.067484 7.186396 3.906008 5.337129 1.099640 7.011523 7.290477 8.382831 8.095912 8.466577 9.329364 9.175974 3.461322 5.129546 6.635273 6.393507 6.668518 3.330062 5.059386 4.189830 7.314400 7.074448 8.192351 3.598694 1.808374 0.000000 6.742772 2.133379 6.573005 6.093889 5.068269 9.514737 9.837369 4.871980 4.903147 4.473931 5.529407 9.059423 4.181030 4.667875 6.349561 2.790758 5.169423 5.223933 5.078470 7.112260 2.839405 4.213097 1.106383 5.497774 5.902541 7.287254 6.457441 7.039235 7.760400 7.515801 3.795807 5.562878 6.721469 6.830793 6.198605 4.468741 6.060234 5.393189 6.965389 7.059080 8.182549 2.300164 1.809465 1.806180 0.000000 4.686347 7.592313 2.040072 8.679361 6.772636 9.922956 9.143248 6.763713 3.916015 5.140301 7.396782 8.946552 5.722049 8.182772 6.755057 6.192464 4.354109 3.346441 9.107205 6.816664 5.531544 4.129695 8.336011 5.650195 6.852655 1.101055 5.616566 7.800671 7.720037 6.710226 8.319911 8.651946 6.078843 7.769004 4.260195 8.917697 9.185812 10.136074 5.961692 7.692606 7.145679 6.236392 8.133530 9.371467 8.324884 0.000000 2.920486 6.777902 2.136054 7.421862 5.703762 8.478223 7.655900 6.539971 2.538637 3.657217 6.136688 7.452362 5.308988 7.805909 6.901961 5.412416 4.156078 2.866962 8.817546 6.988263 4.493057 3.087609 7.314462 4.078244 5.405496 1.101755 3.926848 6.330166 6.180701 5.094225 7.703320 8.353167 6.443246 7.965887 4.455757 8.552259 9.113603 9.768412 6.076794 7.687542 7.562166 5.018608 7.154636 8.393080 7.107032 1.819307 0.000000 4.235146 6.700856 2.133212 6.969545 5.016986 8.687857 8.268132 6.481082 2.626101 3.734463 5.701468 7.847666 5.263555 7.819360 6.782851 5.369427 4.113577 2.844336 8.565376 7.199829 4.480179 3.104185 7.215738 4.280594 5.327153 1.102270 4.601736 6.374241 6.538710 5.756252 7.858163 8.493544 6.111839 7.745002 4.417774 8.169305 8.736208 9.591259 6.469182 8.035866 7.700722 5.001523 6.831911 8.272778 7.239360 1.816374 1.792741 0.000000 5.734363 8.856264 8.584451 2.407276 3.902041 2.462641 4.000343 10.805123 5.738066 4.601710 2.647019 2.715224 9.487971 11.415168 11.915276 8.367013 9.317268 8.150717 11.867141 12.585681 7.056036 6.869385 8.037283 3.490901 2.171462 7.857840 3.916920 1.092388 2.179423 3.454775 10.824600 12.354676 11.665187 12.719129 10.244842 11.055239 12.541008 12.509389 11.969627 12.995694 13.475782 6.243039 7.389994 8.850715 7.541006 8.743941 7.340276 7.240703 0.000000 2.874929 9.358628 7.320492 6.065032 6.133194 3.971647 2.414818 10.517503 5.183990 4.672388 5.380187 2.686333 9.175971 11.335216 11.391436 8.460292 8.612649 7.329141 12.284771 11.536223 7.147051 6.434373 9.049225 3.487837 3.906808 6.356091 2.176603 3.441340 2.173070 1.092796 10.763052 12.008258 11.191367 12.405438 9.303429 11.791645 12.932577 12.998224 10.641281 11.924293 12.344652 6.770218 8.806734 10.042793 8.333938 6.989925 5.405329 6.283722 4.344119 0.000000 0.2824661 0.0628910 0.0554537 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= 324 324 324 324 324 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 25200 NPrTT= 128960 LenC2= 19010 LenP2D= 56816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.96D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 322 322 324 324 324 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1880.15972613625 -1880.08327090466 0.076455231590 -1871.66347574473 8.419795159925 -1871.66386447266 -0.000388727926 -1846.91276047482 24.751103997833 -1836.91606857416 9.996691900661 -1824.70337012216 12.212698451999 -1873.72150897208 -49.018138849915 -1879.91110296515 -6.189593993071 -1866.92515486203 12.985948103122 -1872.57540530903 -5.650250447003 -1878.93505456625 -6.359649257216 -1877.97709938336 0.957955182887 -1880.52422312202 -2.547123738663 -1880.58622131086 -0.061998188836 -1880.83177292503 -0.245551614170 -1880.85961117163 -0.027838246603 -1880.86587530468 -0.006264133044 -1880.87285278254 -0.006977477862 -1880.87453050639 -0.001677723849 -1880.87507564043 -0.000545134039 -1880.87532322941 -0.000247588988 -1880.87545870159 -0.000135472172 -1880.87552759586 -0.000068894273 -1880.87555261567 -0.000025019810 -1880.87556222128 -0.000009605610 -1880.87557482253 -0.000012601250 -1880.87557645304 -0.000001630507 -1880.87557653120 -0.000000078167 -1880.87557654960 -0.000000018403 -1880.87557655712 -0.000000007514 -1880.87557655753 -0.000000000412 -1880.87557655768 -0.000000000148 -1880.87557655761 0.000000000068 -1880.87557655762 -0.000000000005 -1880.87557655772 -0.000000000109 -1880.87557656 36 1.875883205441e+03 -1.066900274696e+04 3.784428579198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 498073600 MDV= 497825555 LenX= 497825555 LenY= 497704010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57457021e+00 1.13695628e+00 3.61039527e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017666090 0.028559268 0.008156498 0.011365861 -0.012277684 -0.024528780 -0.017780859 0.020148568 0.029171752 -0.032663057 -0.038659740 -0.011543424 0.052966436 -0.001385224 0.009634831 -0.016253604 -0.046884153 -0.011426431 -0.016716013 0.048007161 0.007637866 -0.011105729 -0.001922920 -0.001218344 0.018086375 0.013695035 -0.036777088 -0.025028449 0.000413881 0.032833191 -0.006514800 -0.000783199 -0.002075786 -0.006429979 -0.001349495 -0.001276535 0.029546843 0.010639712 0.005564816 0.005432311 -0.002545629 -0.003967064 0.004983589 0.001699010 0.000260455 -0.021262798 0.006466569 -0.004069484 -0.005169375 0.004969095 0.001721862 0.017410121 -0.003698597 -0.002020582 0.006284314 0.007326299 -0.009287721 0.003942975 -0.002872058 0.014776654 -0.002986472 -0.005980706 -0.006641998 0.024804131 -0.007590024 -0.008394009 0.003274517 -0.017280955 0.011977892 0.000764526 -0.001357444 0.010914635 -0.027633262 0.017423177 0.001091994 -0.003291062 0.009886692 -0.012604407 -0.023987295 -0.015717015 -0.003242617 -0.011049350 -0.013313339 -0.002729161 0.033267995 -0.004013824 0.003364113 -0.000575893 0.016107575 0.004008455 -0.007333146 -0.005967918 0.001388138 0.005540590 -0.004085969 0.004673833 -0.005470497 0.004656583 0.000807223 0.006303154 0.003919049 -0.003108158 0.001867171 0.003713736 0.000633428 -0.005465118 0.001970757 -0.002415992 0.003503472 0.004992676 0.003501924 0.005383585 -0.000707566 -0.006990276 -0.005824615 -0.002213904 0.000854636 0.003386840 -0.004283745 -0.003518992 0.004218254 0.000361048 0.008231416 -0.004053474 -0.004827855 0.000676585 -0.002671498 0.003404800 0.005116263 -0.003235562 -0.007441279 -0.000488856 0.007385022 -0.000924122 0.003619010 -0.002504740 0.003237051 0.003824536 -0.003944911 -0.003345687 -0.008495657 0.007603647 0.002035525 -0.005966634 -0.001194334 -0.003902229 -0.000994715 -0.004841924 0.001699010 -0.000659293 0.052966436 0.013438698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1880.97517539770 -1880.97520143669 -0.000026038984 -1880.97518355828 0.000017878408 -1880.97520315647 -0.000019598189 -1880.97543702058 -0.000233864115 -1880.97543767449 -0.000000653903 -1880.97539921317 0.000038461312 -1880.97544196461 -0.000042751435 -1880.97544580942 -0.000003844809 -1880.97544590613 -0.000000096708 -1880.97544590816 -0.000000002034 -1880.97544590851 -0.000000000346 -1880.97544590850 0.000000000007 -1880.97544590857 -0.000000000076 -1880.97544591 14 1.873331866072e+03 -1.047828413770e+04 3.691032886047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 498073600 MDV= 497825555 LenX= 497825555 LenY= 497704010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V -100.726184 -18.817907 -18.814018 -18.799861 -18.794981 -18.794615 -18.794523 -14.208257 -14.206612 -14.064272 -14.061045 -14.054395 -9.999149 -9.996987 -9.996725 -9.991707 -9.990522 -9.989241 -9.983658 -9.968026 -9.960977 -9.958053 -9.954787 -9.952955 -9.952049 -9.951412 -9.923786 -9.920990 -9.913771 -9.903731 -9.205084 -7.031175 -7.017112 -7.016433 -1.104939 -1.102935 -0.993340 -0.988950 -0.962551 -0.948174 -0.947765 -0.899516 -0.853070 -0.805465 -0.802995 -0.780291 -0.749681 -0.724473 -0.718786 -0.710858 -0.702464 -0.674100 -0.662718 -0.659453 -0.644457 -0.616409 -0.603336 -0.587026 -0.566296 -0.561293 -0.534756 -0.531737 -0.514272 -0.497173 -0.490976 -0.488640 -0.482116 -0.473692 -0.468662 -0.466703 -0.461333 -0.451774 -0.440895 -0.437569 -0.434842 -0.430365 -0.423593 -0.421728 -0.420938 -0.412872 -0.409912 -0.406036 -0.402720 -0.391333 -0.388387 -0.381539 -0.375782 -0.371701 -0.366464 -0.361831 -0.354558 -0.350007 -0.347025 -0.341580 -0.331390 -0.330337 -0.321976 -0.317301 -0.303258 -0.297183 -0.289752 -0.287281 -0.278578 -0.265287 -0.264543 -0.260380 -0.254915 -0.251401 -0.247340 -0.233923 -0.233714 -0.210169 -0.193858 -0.190496 -0.141926 -0.135921 -0.114470 -0.064621 -0.047569 -0.042759 -0.039780 -0.018999 0.017812 0.028481 0.057011 0.059705 0.065288 0.069150 0.073835 0.076178 0.079096 0.080492 0.085591 0.090495 0.098198 0.104802 0.108570 0.121011 0.126529 0.133338 0.136721 0.138543 0.142017 0.146027 0.147240 0.148261 0.150623 0.155622 0.158400 0.161203 0.164726 0.170988 0.172913 0.179189 0.182724 0.187995 0.192829 0.194523 0.197782 0.201725 0.210446 0.217907 0.221187 0.226105 0.226792 0.234262 0.235526 0.239721 0.251428 0.254354 0.257326 0.262294 0.269033 0.271908 0.273066 0.277695 0.279844 0.284017 0.290070 0.295044 0.297363 0.305574 0.308708 0.312134 0.318057 0.322090 0.330647 0.336413 0.340309 0.346853 0.350972 0.352947 0.357889 0.366058 0.371378 0.373000 0.375382 0.377934 0.379698 0.384977 0.389800 0.390678 0.397947 0.404483 0.410975 0.421748 0.424795 0.427440 0.429320 0.441089 0.451996 0.457253 0.465280 0.479813 0.483700 0.486623 0.494543 0.503088 0.514925 0.527541 0.532496 0.534298 0.546436 0.551235 0.562579 0.562958 0.572001 0.577980 0.587630 0.596297 0.606595 0.608725 0.614688 0.634878 0.641054 0.650101 0.654501 0.675707 0.678721 0.682448 0.685262 0.692338 0.699063 0.708710 0.720089 0.726887 0.738288 0.761868 0.763063 0.780214 0.791252 0.798040 0.804179 0.813846 0.816418 0.821364 0.831698 0.845079 0.864146 0.867718 0.888877 0.891641 0.896900 0.919186 0.926454 0.933693 0.939261 0.961940 0.967916 0.984665 0.994378 0.999237 0.999646 1.016897 1.029777 1.038083 1.043002 1.049297 1.055237 1.065946 1.071468 1.081589 1.084042 1.093516 1.109486 1.112429 1.127979 1.140619 1.142915 1.154022 1.156019 1.168126 1.178801 1.193210 1.213753 1.228366 1.263624 1.275062 1.334846 1.342849 1.358850 1.381423 1.392135 1.433994 1.446070 1.473070 1.524315 1.556757 1.573902 1.588480 1.730399 1.753594 1.767735 1.815662 5.870241 5.895724 5.948270 8.822332 22.216110 22.250548 22.496394 22.500855 22.512242 22.520064 22.530261 22.551474 22.555912 22.590345 22.616839 22.625417 22.629581 22.652153 22.663088 22.715819 22.740715 22.773192 31.332645 31.359949 31.464429 31.526624 31.578694 41.451896 41.456941 41.528572 41.545918 41.556053 41.569116 217.727565 137.016852 29.116259 29.116211 29.116776 29.116989 29.116798 29.117018 22.046988 22.046848 22.045468 22.046847 22.044817 15.955709 15.955708 15.954409 15.955850 15.956410 15.953608 15.953992 15.958145 15.958528 15.953293 15.953213 15.952749 15.958455 15.957767 15.952292 15.952471 15.957021 15.957011 21.398285 20.478837 20.497655 20.498042 2.485047 2.486628 2.518264 2.537270 2.136370 2.795378 2.811920 1.848024 1.753896 1.720299 2.441519 1.788453 2.006690 1.545963 1.884322 1.744724 1.822258 1.693351 2.006878 1.690790 1.788316 1.703614 1.471771 1.795337 1.500690 1.871224 1.952625 2.015785 1.564077 1.443434 2.190653 1.495535 1.733047 1.718262 1.964885 1.724295 1.773845 1.449844 1.326504 2.255806 1.225668 2.197675 1.437385 1.556316 1.580587 1.223005 1.690069 1.229495 1.263566 1.453655 1.371509 1.318923 1.389415 1.245891 1.487888 1.324459 1.353082 1.365271 1.606962 1.282622 1.178525 1.323756 1.461581 1.731114 2.002265 2.130947 2.159319 1.781475 1.738309 2.302888 2.313056 2.247479 2.231015 2.239709 1.917740 2.578965 2.494506 1.777233 2.085270 1.892428 2.232611 2.522717 2.206570 1.833866 1.830279 2.746285 1.975690 1.954797 1.960624 2.105154 2.972352 1.380142 1.234906 2.025531 1.655691 1.199965 3.289714 1.284628 1.490482 1.569945 1.377070 1.675459 1.448193 2.045978 1.123795 1.957858 1.355035 0.981525 1.362658 1.708903 1.594660 1.976499 1.818979 1.863206 2.017116 1.608587 1.541829 1.628361 1.603633 1.523305 1.456710 1.526845 2.310662 1.575493 2.004416 2.502689 1.571618 1.844930 1.857278 1.457765 1.639456 1.967799 1.753856 1.518112 1.434452 1.840784 1.414922 2.046039 1.495412 1.468038 1.541369 1.728224 1.992616 1.605891 1.493298 1.798743 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74384 1.22400 0.97489 1.00975 1.09370 0.92373 1.79843 1.79656 1.79223 0.22734 0.22804 0.22817 0.87128 0.84164 0.78918 0.85643 0.85695 0.75483 1.13231 0.85938 0.94046 0.91265 1.16857 0.97771 1.28728 0.36709 0.18345 0.46745 1.13229 0.85941 0.94302 0.89613 1.10804 1.04765 1.28094 0.27821 0.25022 0.46436 1.13277 0.85883 0.99088 0.93235 1.15682 0.94784 1.17941 0.35974 0.27201 0.38078 1.13279 0.85878 0.99427 0.93077 0.90927 1.17131 1.19612 0.22251 0.38582 0.38729 1.13277 0.85882 0.99153 0.92984 1.23146 1.00058 1.05258 0.38219 0.31853 0.30994 1.13276 0.85883 0.99079 0.92882 1.28366 1.05329 0.94870 0.41205 0.34971 0.25700 1.15917 0.83108 0.81537 0.73548 0.94455 0.95809 1.16525 0.03554 0.09004 0.41699 1.15991 0.82999 0.90083 0.83506 0.95366 1.08503 0.81619 0.05746 0.12498 0.27210 1.15966 0.83034 0.87947 0.78216 0.93821 1.03297 0.94790 0.04057 0.20378 0.28924 1.15965 0.83050 0.89171 0.65128 0.95915 0.96579 0.98706 0.13719 0.18504 0.22174 1.15964 0.83049 0.89255 0.64457 0.99849 0.96280 0.95232 0.17938 0.23388 0.13434 1.17440 0.81398 0.76692 0.33653 0.83829 0.93630 0.79014 -0.09468 -0.14590 0.18189 1.17433 0.81421 0.73665 0.63932 0.91284 0.81057 0.90715 0.13438 0.09724 0.12097 1.17432 0.81424 0.73427 0.64379 0.88143 0.84123 0.91088 0.16010 0.11935 0.12079 1.17439 0.81388 0.76583 0.33499 0.93257 0.76773 0.84509 0.01716 -0.08124 0.20144 1.17421 0.81404 0.73900 0.55851 0.90765 0.91362 0.84779 0.16258 0.12478 0.28332 1.17447 0.81378 0.77509 0.34819 0.95222 0.78077 0.78815 -0.03363 -0.01380 0.18584 1.17425 0.81437 0.72742 0.67957 0.92268 0.90803 0.87759 0.22251 0.18958 0.15057 1.17424 0.81438 0.72539 0.68562 0.93006 0.91445 0.86617 0.22934 0.19951 0.12290 1.17425 0.81399 0.74319 0.57116 0.92435 0.92792 0.80398 0.01736 0.13973 0.26392 1.17427 0.81396 0.75656 0.38016 0.84292 0.91045 0.86145 -0.00668 0.05031 0.23213 1.17436 0.81428 0.74892 0.69575 0.87348 0.80195 0.95661 0.15621 0.13033 0.18505 1.17434 0.81392 0.76759 0.33725 0.86491 0.83662 0.88515 0.00029 0.07631 -0.00451 1.17433 0.81388 0.75828 0.40682 0.91873 0.85778 0.80628 -0.17178 0.11419 0.01496 1.17438 0.81420 0.75422 0.68601 0.72128 0.92020 0.98209 0.06986 0.17500 0.20783 1.17444 0.81392 0.73957 0.70954 0.89870 0.81839 0.82874 0.03173 0.16144 0.00802 1.17435 0.81396 0.75528 0.60123 0.92179 0.81127 0.89216 0.22327 0.17412 0.17713 1.17433 0.81402 0.76377 0.35852 0.78432 0.88891 0.91974 -0.06799 0.04428 -0.14574 1.17436 0.81398 0.75575 0.55842 0.90891 0.80946 0.90300 0.12506 0.18706 0.18182 0.51197 0.22599 0.51597 0.27259 0.51505 0.24263 0.51568 0.25185 0.51268 0.21957 0.50825 0.23667 0.51091 0.28229 0.50869 0.27395 0.51061 0.24471 0.50990 0.27109 0.50817 0.26554 0.50645 0.19831 0.50947 0.24499 0.51271 0.24401 0.51102 0.25681 0.51362 0.26248 0.50861 0.24071 0.51051 0.24803 0.49647 0.16806 0.50053 0.18516 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.010981 -0.296349 -0.260275 -0.211439 -0.188935 -0.208239 -0.215611 -0.151571 -0.035210 -0.104321 0.010896 0.011531 0.402133 -0.347651 -0.400403 0.228153 -0.525506 0.228925 -0.666568 -0.662060 -0.379861 -0.015531 -0.536939 0.248123 0.306507 -0.505081 -0.184482 -0.544572 0.465854 -0.417821 0.262035 0.211441 0.242312 0.232468 0.267755 0.255083 0.206801 0.217356 0.244676 0.219006 0.226288 0.295244 0.245546 0.243282 0.232165 0.223903 0.250682 0.241458 0.335473 0.314310 0.00000 5.34574940e+00 5.36962767e-01 9.17287076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.5875 1.3648 2.3315 13.8535 -191.9752 -169.1633 -195.1385 -13.5568 2.1180 -5.8158 -6.5495 16.2624 -9.7128 -13.5568 2.1180 -5.8158 721.2292 -49.8884 12.0438 28.3699 52.7531 -17.0061 7.0310 2.4970 4.1758 29.6953 -21268.2595 -2787.2504 -1825.0679 -598.4428 472.4381 -512.9329 -587.1071 -88.7967 -650.0165 -3659.2066 -3659.6181 -838.5943 -263.4867 -88.0306 -187.2575 0 -1880.9754459 8.606E-9 5.275E-5 -4.8694127,12.0906667,-7.2212539,-10.0791338,1.5746659,-4.3238766 C01[X(C18H20Cl1N5O6)] 5.3457494 0.5369628 0.9172871 @ 0.000013637 0.000026020 0.000022181 -0.000035862 0.000004615 0.000010909 0.000090386 -0.000006224 -0.000075957 0.000027235 0.000046743 0.000006572 -0.000092549 0.000041433 0.000022045 0.000042548 0.000027667 0.000032563 0.000028984 -0.000022422 -0.000037655 -0.000096488 -0.000063644 -0.000041775 -0.000146482 -0.000189238 -0.000082470 0.000281243 0.000059938 0.000006322 0.000119663 -0.000097773 -0.000050547 -0.000101499 -0.000001889 0.000021055 -0.000017153 0.000108453 0.000038745 -0.000005824 -0.000066863 -0.000034439 -0.000028502 0.000048509 0.000024328 0.000011672 -0.000019317 -0.000041702 0.000094065 -0.000062761 -0.000020030 -0.000010365 -0.000075274 0.000039982 0.000005188 -0.000017299 -0.000041320 -0.000011991 -0.000000432 -0.000022615 -0.000022328 -0.000045850 -0.000020236 -0.000003859 0.000103677 0.000036667 0.000032424 0.000061441 0.000067760 -0.000170428 0.000019315 -0.000004038 0.000010534 0.000105395 0.000120455 -0.000117707 0.000070878 -0.000038453 0.000009519 -0.000047200 -0.000083842 -0.000022856 -0.000002670 -0.000022220 0.000055541 0.000011620 -0.000004192 -0.000001089 -0.000005877 0.000011588 0.000002345 -0.000012207 0.000039348 -0.000001174 0.000012176 -0.000014178 -0.000023693 0.000017190 0.000022630 0.000013489 0.000007098 -0.000007032 0.000038419 0.000015394 0.000014228 0.000024950 0.000020652 0.000025159 0.000009582 0.000016541 0.000033205 -0.000004525 -0.000001016 0.000007225 0.000003052 -0.000006519 -0.000001111 -0.000001391 -0.000000866 -0.000005252 -0.000001744 -0.000000383 0.000000896 0.000003408 -0.000050538 0.000021944 -0.000017199 0.000015585 -0.000018498 -0.000011903 -0.000010310 -0.000028592 0.000003641 0.000000940 -0.000008788 0.000008047 -0.000017403 0.000043302 -0.000002366 0.000006748 0.000004820 0.000027160 -0.000023272 0.000033036 0.000007539 0.000003021 0.000004496 -0.000015291 -0.000003804 -0.000006516 417.6754999999997 AuxInfo=1/0/N:19,20,26,23,14,15,30,28,21,17,29,27,22,13,25,18,16,24,1,9,10,8,12,11,6,7,4,5,3,2/E:(1,2)(5,6)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,25.1,26.1,27.1,28.1/rA:50ClOOO1O1O1O1NN2N2NNC3CCC3C3C3CCC3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;s8;s8;s8;s2s13;s13;s3s17;s14;s15;s16;s9s18s21;s2;s10;s11s24;s3;s1s24;s25;s12s28;s27s29;s14;s14;s15;s15;s17;s19;s19;s19;s20;s20;s20;s21;s23;s23;s23;s26;s26;s26;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000174245 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H20ClN5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 417.6754999999997 0 1 AuxInfo=1/0/N:19,20,26,23,14,15,30,28,21,17,29,27,22,13,25,18,16,24,1,9,10,8,12,11,6,7,4,5,3,2/E:(1,2)(5,6)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,25.1,26.1,27.1,28.1/rA:50ClOOO1O1O1O1NN2N2NNC3CCC3C3C3CCC3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;s8;s8;s8;s2s13;s13;s3s17;s14;s15;s16;s9s18s21;s2;s10;s11s24;s3;s1s24;s25;s12s28;s27s29;s14;s14;s15;s15;s17;s19;s19;s19;s20;s20;s20;s21;s23;s23;s23;s26;s26;s26;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26039.inp" -scrdir="/scratch/" chk=000174245-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000174245 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 35 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000071 0.088135 0.023951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.135234e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3032.9439471066 348 812 348 114 114 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.6754999999997 AuxInfo=1/0/N:19,20,26,23,14,15,30,28,21,17,29,27,22,13,25,18,16,24,1,9,10,8,12,11,6,7,4,5,3,2/E:(1,2)(5,6)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,25.1,26.1,27.1,28.1/rA:50ClOOO1O1O1O1NN2N2NNC3CCC3C3C3CCC3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;s8;s8;s8;s2s13;s13;s3s17;s14;s15;s16;s9s18s21;s2;s10;s11s24;s3;s1s24;s25;s12s28;s27s29;s14;s14;s15;s15;s17;s19;s19;s19;s20;s20;s20;s21;s23;s23;s23;s26;s26;s26;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.276775 0.000000 4.692031 5.630902 0.000000 6.461657 7.300768 8.083671 0.000000 5.537569 5.702218 6.007709 2.283648 0.000000 6.390659 10.927506 10.099640 4.841088 6.268429 0.000000 5.264407 11.124111 9.540452 6.296613 7.132404 2.288413 0.000000 7.934931 2.875135 4.758054 9.471389 7.497928 12.753027 12.602460 0.000000 3.073536 4.932238 2.982069 5.269487 3.452929 7.414491 7.177006 5.686767 0.000000 3.186853 5.034411 4.292457 4.102242 2.599011 6.405441 6.414236 6.395537 1.315589 0.000000 5.363066 6.532795 6.802393 1.296867 1.293933 5.048592 6.074210 8.480084 3.991577 2.868906 0.000000 5.225925 10.381935 9.180760 5.050163 6.061429 1.293909 1.296034 12.025671 6.604997 5.700819 4.934012 0.000000 6.634536 2.446509 3.682814 8.261125 6.262358 11.406943 11.248988 1.387391 4.300449 5.027976 7.211936 10.668290 0.000000 8.861497 2.748979 6.157273 9.958005 8.168867 13.396842 13.337745 1.490314 6.701712 7.205426 9.092138 12.726200 2.562162 0.000000 8.688494 4.342907 4.912996 10.645942 8.560498 13.820094 13.561807 1.485708 6.527199 7.418853 9.596272 13.042252 2.493578 2.489044 0.000000 6.182721 1.405415 4.232648 7.036497 5.199153 10.358673 10.376538 2.518272 3.755835 4.128863 6.074181 9.706140 1.466929 3.097472 3.863913 0.000000 5.948950 3.718896 2.328166 8.334886 6.226200 11.109766 10.783753 2.437873 3.726371 4.752222 7.166242 10.288415 1.424499 3.834564 2.862640 2.451366 0.000000 4.724042 4.259123 1.384503 7.383239 5.293872 9.858495 9.491262 3.751630 2.448801 3.619981 6.147695 9.012259 2.501690 5.051089 4.266175 2.857410 1.409452 0.000000 9.942280 3.143239 7.099803 10.158337 8.404978 14.000522 14.165696 2.533891 7.500792 7.904187 9.408780 13.443808 3.526715 1.542675 3.272129 3.833882 4.805533 5.972923 0.000000 8.722472 5.304065 5.131734 11.545587 9.501103 14.310547 13.813304 2.540315 7.030158 7.999858 10.438991 13.428217 3.342789 3.312920 1.546957 4.724960 3.406130 4.715202 4.416615 0.000000 5.001877 2.450695 3.784909 5.891316 4.050966 9.012678 9.029293 3.762532 2.482607 2.742859 4.842749 8.347262 2.475502 4.472462 4.962021 1.386020 2.792516 2.459281 5.189553 5.705261 0.000000 4.081359 3.776379 2.539099 6.049983 4.068526 8.666579 8.468065 4.297173 1.390221 2.292420 4.837025 7.887367 2.910496 5.333210 5.180918 2.480087 2.459926 1.442043 6.161599 5.755208 1.435833 0.000000 7.349785 1.469342 6.503593 6.357312 5.110169 10.154090 10.572705 4.342826 5.120270 4.837556 5.787258 9.738895 3.786578 4.101745 5.804252 2.455681 4.901063 5.126062 4.252351 6.759859 2.834378 4.265062 0.000000 2.832565 6.329083 5.237951 3.668215 2.850103 5.081306 5.064894 7.754061 2.364337 1.378189 2.530755 4.336001 6.383169 8.551035 8.754489 5.484527 6.029227 4.805182 9.260935 9.264611 4.100787 3.586926 5.979939 0.000000 4.136252 6.962325 6.479537 2.373499 2.384000 4.175205 4.782994 8.707713 3.582394 2.436330 1.475022 3.761231 7.367773 9.403586 9.779655 6.320428 7.150430 5.985434 9.941574 10.426200 4.971514 4.699839 6.351928 1.446376 0.000000 3.971838 6.675453 1.476564 7.689587 5.767610 9.173091 8.519559 6.170105 2.818843 4.060446 6.397689 8.226092 5.003028 7.532264 6.384408 5.285174 3.733594 2.519546 8.441005 6.582007 4.509203 3.085670 7.328574 4.662346 5.885925 0.000000 1.819352 7.308143 5.540663 4.796543 4.269591 4.792152 4.155338 8.497099 3.068976 2.504622 3.804927 3.760193 7.132525 9.336299 9.413940 6.377884 6.629258 5.351484 10.209646 9.712246 5.032948 4.333753 7.059981 1.442841 2.434700 4.765658 0.000000 4.642173 8.268643 7.656416 2.740595 3.602866 2.773248 3.642478 10.061999 4.825583 3.733014 2.450771 2.484471 8.718993 10.732742 11.136129 7.664449 8.472014 7.267126 11.293432 11.723844 6.315310 6.015223 7.576173 2.506714 1.403092 6.912154 2.824533 0.000000 4.075656 8.975892 7.800932 4.139492 4.772727 2.371979 2.370026 10.571549 5.150998 4.231752 3.741771 1.470229 9.210284 11.296203 11.585343 8.260498 8.837520 7.571660 12.011598 12.004817 6.894101 6.424851 8.398565 2.865827 2.413123 6.924426 2.420903 1.404809 0.000000 2.745860 8.560971 6.856182 5.004848 5.056962 3.650172 2.762603 9.870620 4.440490 3.768366 4.288274 2.488168 8.510637 10.667864 10.803527 7.706000 8.021250 6.736312 11.527113 11.077857 6.357158 5.719760 8.183457 2.493208 2.814351 5.958796 1.393303 2.462110 1.417615 0.000000 8.398483 2.173930 6.288840 9.417380 7.786932 12.757388 12.707183 2.124455 6.400854 6.749851 8.600157 12.099306 2.696128 1.097377 3.381800 2.761469 4.049823 5.075250 2.175654 4.017320 4.068460 5.098157 3.385979 8.049492 8.870030 7.573966 8.813701 10.152548 10.699924 10.099253 0.000000 9.444746 3.777742 6.672964 10.983555 9.194870 14.260705 14.080433 2.095508 7.493431 8.067423 10.092400 13.536415 3.314942 1.108119 2.535679 4.041533 4.399484 5.692460 2.183290 2.914474 5.376249 6.124674 5.097907 9.394508 10.321848 8.092864 10.076856 11.632061 12.116588 11.407780 1.780559 0.000000 8.510822 4.731781 4.349667 10.411774 8.234293 13.584474 13.349475 2.124819 6.219129 7.202438 9.326549 12.816171 2.656811 3.371301 1.103889 4.046793 2.592676 3.885499 3.939973 2.197028 4.952498 4.945511 6.137025 8.515600 9.528358 5.784230 9.196975 10.891999 11.356180 10.589026 4.216911 3.596340 0.000000 9.739811 4.744188 5.949932 11.308660 9.244295 14.701559 14.535749 2.093589 7.477364 8.304385 10.320652 13.970571 3.329034 2.519651 1.105398 4.547446 3.886997 5.279388 2.860373 2.177572 5.754380 6.115509 6.172450 9.661847 10.613783 7.410701 10.393917 11.987792 12.507952 11.782472 3.582617 2.410500 1.768813 0.000000 6.558791 4.626285 2.430086 9.329396 7.180899 11.970732 11.536248 2.693776 4.563891 5.691594 8.137260 11.106031 2.192558 4.158730 2.512751 3.460410 1.090226 2.118068 5.140317 2.804544 3.881361 3.418231 5.897225 6.911176 8.077378 3.904162 7.405007 9.375325 9.672095 8.784423 4.577735 4.506989 2.061967 3.570921 0.000000 9.595871 2.589274 6.931135 9.241089 7.529483 13.259829 13.567114 2.838541 6.999681 7.290364 8.550749 12.775077 3.443081 2.181823 3.800141 3.415375 4.739373 5.731809 1.101809 5.094313 4.666896 5.729343 3.511440 8.629568 9.193186 8.174969 9.680727 10.544540 11.351111 10.971138 2.499923 3.095690 4.251544 3.558687 5.247255 0.000000 10.517166 4.034166 7.242873 10.811215 8.945633 14.701362 14.855319 2.795379 7.986492 8.506719 10.026318 14.134814 3.923204 2.206728 3.031434 4.501856 5.007875 6.251987 1.105544 4.267434 5.827359 6.634823 5.190085 9.879856 10.582729 8.618965 10.832546 11.960722 12.684506 12.177729 3.106041 2.569658 3.574373 2.321639 5.146749 1.793671 0.000000 10.713355 3.723202 8.113624 10.764350 9.151494 14.632968 14.832484 3.475926 8.376943 8.686027 10.095261 14.104757 4.476511 2.182003 4.178959 4.638879 5.802505 6.955343 1.105646 5.133852 5.984002 7.058166 4.619896 10.016369 10.649562 9.450079 10.959392 11.968998 12.697940 12.244356 2.526705 2.495493 4.947464 3.665070 6.145246 1.792144 1.786121 0.000000 7.795489 5.348707 4.348556 11.110514 9.087365 13.577885 12.959232 2.848671 6.343644 7.370636 9.954902 12.641605 3.197097 3.832866 2.208268 4.542131 2.922202 4.059779 5.097309 1.103072 5.308524 5.159779 6.749547 8.569936 9.806672 5.749375 8.897867 11.059512 11.241585 10.244167 4.320931 3.588385 2.575950 3.108208 2.274449 5.638091 5.089600 5.860914 0.000000 9.137450 5.342716 5.960312 11.944427 10.000828 14.697706 14.187678 2.811735 7.584387 8.450831 10.883521 13.816089 3.767736 3.089453 2.199110 4.983602 4.117341 5.414293 4.286239 1.104794 6.058217 6.291192 6.764176 9.711960 10.862183 7.395332 10.138615 12.139670 12.408585 11.482527 3.689506 2.382421 3.115657 2.533980 3.706645 5.104439 4.269266 4.796394 1.784698 0.000000 9.504238 6.320507 5.651228 12.448058 10.345090 15.187280 14.648442 3.480799 7.842210 8.883618 11.320330 14.288322 4.299700 4.225044 2.186686 5.727113 4.187319 5.446403 5.133966 1.105043 6.672894 6.609660 7.785381 10.131360 11.307564 7.066003 10.550293 12.606071 12.867991 11.914175 5.027336 3.739658 2.527780 2.504357 3.384644 5.857279 4.777513 5.827240 1.789466 1.786274 0.000000 4.993366 2.730244 4.667168 4.988681 3.388037 8.264237 8.460009 4.677718 2.666720 2.369212 4.041651 7.692090 3.480413 5.174036 5.960878 2.168026 3.883978 3.425573 5.754726 6.731925 1.093145 2.145509 2.505279 3.613332 4.264594 5.161751 4.681991 5.579868 6.268386 5.903383 4.620645 6.119071 5.985219 6.686372 4.972132 5.108515 6.485966 6.439863 6.353955 7.011217 7.722753 0.000000 7.271164 2.131451 6.412741 5.534003 4.232808 9.629291 10.217888 4.813119 4.817482 4.440050 5.002060 9.297109 4.105996 4.794310 6.200039 2.754227 5.044531 5.084074 4.782038 7.281598 2.798135 4.116604 1.106082 5.546513 5.755526 7.106846 6.769601 7.005583 7.954714 7.865692 4.246175 5.857366 6.350401 6.581045 6.067913 3.879425 5.588346 5.261592 7.245337 7.428858 8.258373 2.300209 0.000000 8.405881 2.050136 7.496419 7.066164 5.989305 10.978604 11.485998 4.763282 6.219024 5.910024 6.637703 10.628422 4.493986 4.190503 6.199264 3.330402 5.738166 6.114265 4.067484 7.186396 3.906009 5.337129 1.099640 7.011523 7.290477 8.382831 8.095911 8.466577 9.329364 9.175974 3.461323 5.129546 6.635274 6.393508 6.668518 3.330062 5.059387 4.189830 7.314401 7.074448 8.192351 3.598694 1.808374 0.000000 6.742772 2.133380 6.573005 6.093889 5.068270 9.514737 9.837368 4.871981 4.903147 4.473931 5.529408 9.059423 4.181031 4.667875 6.349561 2.790758 5.169423 5.223933 5.078471 7.112260 2.839406 4.213097 1.106383 5.497774 5.902540 7.287255 6.457440 7.039234 7.760400 7.515800 3.795807 5.562878 6.721469 6.830793 6.198605 4.468742 6.060234 5.393190 6.965390 7.059081 8.182549 2.300164 1.809466 1.806181 0.000000 4.686347 7.592312 2.040072 8.679361 6.772636 9.922956 9.143248 6.763712 3.916015 5.140301 7.396782 8.946552 5.722049 8.182772 6.755057 6.192464 4.354109 3.346441 9.107204 6.816664 5.531543 4.129695 8.336011 5.650195 6.852655 1.101054 5.616566 7.800671 7.720037 6.710226 8.319910 8.651946 6.078843 7.769003 4.260194 8.917697 9.185812 10.136074 5.961692 7.692606 7.145679 6.236392 8.133529 9.371466 8.324884 0.000000 2.920486 6.777903 2.136054 7.421862 5.703763 8.478223 7.655900 6.539971 2.538637 3.657218 6.136688 7.452363 5.308989 7.805909 6.901961 5.412416 4.156079 2.866963 8.817546 6.988263 4.493057 3.087609 7.314463 4.078245 5.405497 1.101756 3.926848 6.330166 6.180701 5.094225 7.703320 8.353167 6.443247 7.965887 4.455758 8.552260 9.113603 9.768413 6.076795 7.687543 7.562166 5.018609 7.154637 8.393081 7.107032 1.819306 0.000000 4.235146 6.700855 2.133212 6.969545 5.016986 8.687857 8.268132 6.481082 2.626101 3.734463 5.701468 7.847666 5.263555 7.819360 6.782851 5.369427 4.113577 2.844337 8.565376 7.199829 4.480178 3.104185 7.215739 4.280594 5.327153 1.102270 4.601736 6.374241 6.538711 5.756252 7.858162 8.493544 6.111839 7.745002 4.417774 8.169306 8.736208 9.591259 6.469182 8.035866 7.700722 5.001523 6.831911 8.272778 7.239360 1.816373 1.792741 0.000000 5.734363 8.856264 8.584451 2.407276 3.902041 2.462641 4.000343 10.805123 5.738067 4.601710 2.647019 2.715225 9.487972 11.415168 11.915276 8.367013 9.317268 8.150718 11.867141 12.585681 7.056036 6.869384 8.037284 3.490901 2.171462 7.857840 3.916920 1.092388 2.179423 3.454775 10.824600 12.354676 11.665188 12.719129 10.244842 11.055240 12.541008 12.509389 11.969628 12.995694 13.475782 6.243039 7.389994 8.850715 7.541006 8.743941 7.340276 7.240704 0.000000 2.874929 9.358629 7.320493 6.065032 6.133194 3.971647 2.414817 10.517503 5.183990 4.672389 5.380188 2.686334 9.175972 11.335216 11.391436 8.460292 8.612649 7.329142 12.284771 11.536223 7.147051 6.434373 9.049226 3.487838 3.906809 6.356092 2.176604 3.441341 2.173070 1.092796 10.763052 12.008258 11.191368 12.405438 9.303429 11.791646 12.932577 12.998224 10.641281 11.924293 12.344652 6.770219 8.806734 10.042793 8.333938 6.989925 5.405329 6.283722 4.344120 0.000000 C18H20ClN5O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.6754999999997 AuxInfo=1/0/N:19,20,26,23,14,15,30,28,21,17,29,27,22,13,25,18,16,24,1,9,10,8,12,11,6,7,4,5,3,2/E:(1,2)(5,6)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,25.1,26.1,27.1,28.1/rA:50ClOOO1O1O1O1NN2N2NNC3CCC3C3C3CCC3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;s8;s8;s8;s2s13;s13;s3s17;s14;s15;s16;s9s18s21;s2;s10;s11s24;s3;s1s24;s25;s12s28;s27s29;s14;s14;s15;s15;s17;s19;s19;s19;s20;s20;s20;s21;s23;s23;s23;s26;s26;s26;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2824661 0.0628910 0.0554537 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= 25200 NPrTT= 128960 LenC2= 19010 LenP2D= 56816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.96D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 322 324 324 324 324 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1880.27266931109 -1880.42748632981 -0.154817018719 -1870.83162050799 9.595865821823 -1880.41269884489 -9.581078336906 -1878.42093126486 1.991767580034 -1880.83672557473 -2.415794309871 -1879.27938541474 1.557340159989 -1880.64622385955 -1.366838444811 -1880.62520469338 0.021019166168 -1880.95769191730 -0.332487223916 -1880.96224087331 -0.004548956005 -1880.97449910653 -0.012258233228 -1880.97529254623 -0.000793439694 -1880.97542140329 -0.000128857066 -1880.97543929809 -0.000017894794 -1880.97545255678 -0.000013258688 -1880.97545606518 -0.000003508400 -1880.97543175809 0.000024307089 -1880.97545853170 -0.000026773608 -1880.97546341631 -0.000004884615 -1880.97546355352 -0.000000137206 -1880.97546356357 -0.000000010055 -1880.97546356407 -0.000000000495 -1880.97546356514 -0.000000001075 -1880.97546356522 -0.000000000080 -1880.97546356529 -0.000000000073 -1880.97546357 26 1.873331696525e+03 -1.047828394767e+04 3.691032840475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386710 IEndB= 386710 NGot= 402653184 MDV= 402404567 LenX= 402404567 LenY= 402283022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.67D-14 1.00D-09 XBig12= 8.02D+03 6.87D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.67D-14 1.00D-09 XBig12= 1.90D+03 7.51D+00. 150 vectors produced by pass 2 Test12= 2.67D-14 1.00D-09 XBig12= 5.39D+00 2.48D-01. 150 vectors produced by pass 3 Test12= 2.67D-14 1.00D-09 XBig12= 6.73D-03 8.11D-03. 110 vectors produced by pass 4 Test12= 2.67D-14 1.00D-09 XBig12= 2.22D-06 1.02D-04. 30 vectors produced by pass 5 Test12= 2.67D-14 1.00D-09 XBig12= 2.58D-10 2.40D-06. 3 vectors produced by pass 6 Test12= 2.67D-14 1.00D-09 XBig12= 5.68D-14 2.40D-08. 2 vectors produced by pass 7 Test12= 2.67D-14 1.00D-09 XBig12= 2.34D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 745 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 421.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 795.613 -13.790 298.769 7.933 8.336 170.449 2103.242 -86.249 685.923 26.997 52.735 329.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11086.800S 2017-09-23T03:35:34.000+02:00 -100.72621 -18.81791 -18.81403 -18.79985 -18.79497 -18.79461 -18.79452 -14.20825 -14.20661 -14.06428 -14.06104 -14.05438 -9.99915 -9.99699 -9.99672 -9.99170 -9.99051 -9.98924 -9.98366 -9.96803 -9.96097 -9.95806 -9.95479 -9.95295 -9.95205 -9.95141 -9.92379 -9.92099 -9.91378 -9.90373 -9.20511 -7.03120 -7.01714 -7.01646 -1.10494 -1.10293 -0.99334 -0.98895 -0.96254 -0.94817 -0.94776 -0.89952 -0.85307 -0.80546 -0.80300 -0.78029 -0.74968 -0.72447 -0.71879 -0.71086 -0.70246 -0.67410 -0.66272 -0.65945 -0.64446 -0.61641 -0.60334 -0.58703 -0.56629 -0.56129 -0.53475 -0.53174 -0.51427 -0.49717 -0.49097 -0.48864 -0.48212 -0.47369 -0.46866 -0.46670 -0.46133 -0.45177 -0.44090 -0.43757 -0.43484 -0.43036 -0.42359 -0.42173 -0.42094 -0.41287 -0.40991 -0.40604 -0.40272 -0.39133 -0.38839 -0.38154 -0.37578 -0.37170 -0.36646 -0.36183 -0.35456 -0.35001 -0.34702 -0.34158 -0.33139 -0.33034 -0.32198 -0.31731 -0.30326 -0.29719 -0.28976 -0.28728 -0.27858 -0.26528 -0.26454 -0.26038 -0.25492 -0.25140 -0.24734 -0.23392 -0.23371 -0.21017 -0.19386 -0.19049 -0.14192 -0.13592 -0.11447 -0.06462 -0.04757 -0.04276 -0.03978 -0.01899 0.01782 0.02847 0.05701 0.05970 0.06530 0.06915 0.07384 0.07618 0.07910 0.08052 0.08560 0.09050 0.09820 0.10480 0.10857 0.12102 0.12652 0.13334 0.13671 0.13854 0.14204 0.14603 0.14723 0.14827 0.15063 0.15563 0.15840 0.16121 0.16473 0.17098 0.17292 0.17917 0.18273 0.18800 0.19284 0.19453 0.19779 0.20173 0.21045 0.21790 0.22118 0.22610 0.22678 0.23427 0.23556 0.23975 0.25144 0.25437 0.25733 0.26231 0.26897 0.27191 0.27305 0.27769 0.27983 0.28403 0.29009 0.29504 0.29734 0.30558 0.30871 0.31214 0.31807 0.32210 0.33065 0.33645 0.34033 0.34684 0.35094 0.35298 0.35787 0.36606 0.37139 0.37299 0.37538 0.37793 0.37968 0.38498 0.38982 0.39064 0.39795 0.40448 0.41096 0.42178 0.42480 0.42741 0.42934 0.44110 0.45200 0.45729 0.46527 0.47982 0.48372 0.48664 0.49456 0.50310 0.51494 0.52753 0.53250 0.53432 0.54644 0.55124 0.56258 0.56298 0.57201 0.57798 0.58763 0.59631 0.60659 0.60872 0.61467 0.63486 0.64105 0.65010 0.65449 0.67572 0.67869 0.68244 0.68527 0.69234 0.69905 0.70871 0.72009 0.72687 0.73830 0.76185 0.76304 0.78022 0.79124 0.79804 0.80418 0.81385 0.81639 0.82136 0.83169 0.84509 0.86411 0.86771 0.88890 0.89164 0.89691 0.91918 0.92644 0.93371 0.93925 0.96194 0.96791 0.98465 0.99438 0.99924 0.99966 1.01690 1.02975 1.03808 1.04301 1.04930 1.05519 1.06594 1.07144 1.08160 1.08401 1.09351 1.10949 1.11241 1.12796 1.14061 1.14291 1.15400 1.15600 1.16813 1.17875 1.19320 1.21370 1.22839 1.26363 1.27504 1.33484 1.34286 1.35887 1.38140 1.39213 1.43400 1.44604 1.47307 1.52429 1.55675 1.57390 1.58844 1.73041 1.75359 1.76772 1.81567 5.87025 5.89570 5.94826 8.82230 22.21611 22.25055 22.49639 22.50085 22.51224 22.52006 22.53026 22.55148 22.55591 22.59034 22.61684 22.62542 22.62958 22.65215 22.66309 22.71582 22.74072 22.77319 31.33265 31.35995 31.46444 31.52663 31.57870 41.45190 41.45695 41.52857 41.54592 41.55605 41.56912 217.72754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.010985 -0.296381 -0.260210 -0.211481 -0.188945 -0.208235 -0.215614 -0.151725 -0.035061 -0.104288 0.010889 0.011544 0.402421 -0.347637 -0.400259 0.228234 -0.525492 0.228626 -0.666538 -0.662158 -0.379941 -0.015740 -0.536867 0.248242 0.306546 -0.505136 -0.184488 -0.544506 0.465786 -0.417846 0.262040 0.211421 0.242272 0.232419 0.267749 0.255051 0.206796 0.217359 0.244686 0.219016 0.226317 0.295299 0.245540 0.243243 0.232163 0.223899 0.250717 0.241484 0.335448 0.314322 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 27 28 29 30 Cl O O O O O O N N N N N C C C C C C C C C C C C C C C C C C -0.010985 -0.296381 -0.260210 -0.211481 -0.188945 -0.208235 -0.215614 -0.151725 -0.035061 -0.104288 0.010889 0.011544 0.402421 0.125825 0.074431 0.228234 -0.257743 0.228626 0.012668 0.027861 -0.084641 -0.015740 0.184080 0.248242 0.306546 0.210964 -0.184488 -0.209058 0.465786 -0.103524 0.00000 5.37071089e+00 -7.12048836e-01 -5.99101389e-01 7.95612820e+02 -1.37900039e+01 2.98768859e+02 7.93299511e+00 8.33573869e+00 1.70449358e+02 -3.0279 0.0008 0.0012 0.0016 3.1801 4.8665 15.4726 19.1933 23.5529 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4512 19.1885 23.5474 34.7011 51.5702 52.9636 60.6207 62.3137 73.6867 97.0764 107.3194 112.7923 121.1108 130.9982 138.4132 151.2163 155.6793 178.3283 185.5984 192.5014 200.7064 211.3524 219.4025 223.4591 233.1863 238.8277 264.3426 300.2521 303.6043 311.9950 327.1078 329.4692 338.7381 349.2035 355.5765 372.6513 384.4734 404.4115 447.7201 454.3757 477.5999 492.9028 506.4237 524.1545 528.9660 535.4459 562.6551 624.0159 636.1676 656.3268 667.3537 679.2479 688.6889 695.6671 696.8498 702.9756 731.9756 750.5561 764.2280 784.0853 788.5212 802.6310 830.8988 852.5662 880.0139 892.1906 900.4337 926.5038 927.1326 938.3333 957.4377 993.1023 1013.2663 1053.1046 1066.3460 1075.9181 1094.6763 1111.9488 1112.8780 1113.6324 1126.3852 1143.4781 1153.1379 1161.8776 1164.1765 1173.4564 1184.0410 1193.5892 1209.0034 1219.3095 1256.8552 1264.3971 1288.8246 1297.2058 1333.2994 1340.1485 1345.7210 1350.9723 1361.7469 1364.6318 1384.7735 1388.6974 1391.5102 1398.2045 1423.9544 1436.4864 1443.3222 1446.2315 1453.0446 1454.4686 1463.6339 1467.2822 1467.7115 1470.9094 1475.0207 1479.2210 1484.6292 1490.0689 1507.2121 1521.9737 1529.9639 1548.0102 1589.0435 1617.9300 2972.2997 2986.7778 2990.0290 2993.3126 3002.0084 3009.8957 3059.7487 3066.0566 3074.8712 3086.5060 3097.9884 3107.5299 3112.6568 3128.5963 3129.7816 3131.9165 3169.5275 3185.6355 3194.2923 3199.8422 7.8142 5.3968 7.4277 3.6402 8.2075 9.9950 8.2819 10.7636 3.1743 3.3551 3.6661 4.8563 5.5023 5.3178 4.8298 3.7455 10.4151 3.9874 2.0428 2.6268 4.2920 1.1401 3.3576 1.7561 1.9609 2.8077 1.4751 2.6930 3.9090 5.5845 16.2041 4.0854 4.1953 8.7638 4.3894 5.0924 8.4098 4.7582 5.2912 4.4818 6.3289 3.0979 5.6384 7.0575 3.5006 4.5037 5.5840 5.2674 6.0744 6.9711 9.8324 6.1702 8.7294 10.4027 5.5643 7.1461 2.3721 7.0703 4.5429 1.3262 1.8446 2.1355 6.1947 1.7705 1.5603 9.5533 2.7055 2.0170 1.4956 8.0437 1.4379 5.3290 2.9546 2.1656 2.3713 1.8805 1.8128 1.2639 1.2648 2.6377 4.6923 1.7885 2.2707 1.4352 1.9323 2.0568 4.5879 4.6781 5.6142 3.5464 1.7459 1.5521 1.2426 2.4183 4.3963 1.2740 5.4843 1.6370 4.4911 4.0782 1.2948 3.1384 1.3826 2.5383 4.4325 1.2248 2.2529 2.5335 1.0972 1.0608 1.3639 1.1200 1.0498 1.1538 1.1597 1.1725 1.0662 1.1616 1.3445 5.3286 3.8632 10.0388 8.0756 6.7679 1.0320 1.0395 1.0359 1.0677 1.0282 1.0612 1.1020 1.1046 1.0987 1.0998 1.1013 1.0976 1.1047 1.0948 1.1061 1.1011 1.0896 1.0927 1.0924 1.0896 0.0011 0.0012 0.0024 0.0026 0.0129 0.0165 0.0179 0.0246 0.0102 0.0186 0.0249 0.0364 0.0476 0.0538 0.0545 0.0505 0.1487 0.0747 0.0415 0.0574 0.1019 0.0300 0.0952 0.0517 0.0628 0.0944 0.0607 0.1430 0.2123 0.3203 1.0215 0.2613 0.2836 0.6296 0.3270 0.4167 0.7324 0.4585 0.6249 0.5452 0.8506 0.4434 0.8520 1.1424 0.5771 0.7608 1.0416 1.2085 1.4484 1.7693 2.5800 1.6773 2.4394 2.9662 1.5920 2.0807 0.7488 2.3467 1.5632 0.4804 0.6757 0.8105 2.5198 0.7582 0.7119 4.4804 1.2924 1.0201 0.7574 4.1727 0.7766 3.0966 1.7873 1.4150 1.5887 1.2825 1.2799 0.9207 0.9229 1.9274 3.5076 1.3778 1.7790 1.1415 1.5430 1.6687 3.7897 3.9268 4.8350 3.1064 1.6249 1.4620 1.2161 2.3976 4.6046 1.3482 5.8517 1.7603 4.9068 4.4745 1.4628 3.5660 1.5773 2.9238 5.2953 1.4890 2.7652 3.1220 1.3648 1.3222 1.7214 1.4207 1.3325 1.4708 1.4866 1.5115 1.3846 1.5196 1.7995 7.2724 5.3280 14.1735 12.0143 10.4381 5.3717 5.4636 5.4565 5.6363 5.4594 5.6645 6.0785 6.1180 6.1207 6.1729 6.2276 6.2451 6.3058 6.3135 6.3839 6.3634 6.4494 6.5336 6.5673 6.5733 0.4666 0.4821 0.0350 0.9667 0.7980 0.1288 0.8805 0.8203 6.7880 0.9721 2.7683 2.9749 4.3414 6.3760 5.3072 3.0413 0.8488 2.4439 0.7248 8.4628 1.4467 1.0957 1.6522 4.6699 2.4200 13.5444 5.8021 2.0340 1.8226 2.9972 0.6609 9.5116 1.1905 26.3982 1.0880 2.2791 33.3752 0.4704 7.3333 2.5980 4.0809 0.5929 18.4128 12.4076 8.3896 9.3894 67.2643 12.0152 1.2156 29.1819 30.2240 4.5558 2.7885 45.9323 1.4678 34.2187 3.9258 56.6222 18.1908 41.6530 35.0675 17.4924 67.5520 34.6390 17.1486 45.2405 18.7071 2.1121 26.4586 1.4443 21.4531 47.2273 48.5440 92.4825 13.2091 70.7978 23.5788 0.5659 5.1617 79.6022 15.3146 25.3316 47.0791 5.6614 15.9075 55.1650 202.4251 652.5131 1279.2227 313.2404 28.6007 221.8551 25.9029 232.4395 154.4654 19.7287 128.2523 77.7417 71.1841 92.7447 79.1402 1030.2342 54.0933 61.5069 277.4972 3.6898 41.1397 47.5840 83.8675 14.1886 32.8890 9.3105 15.1173 2.2106 8.2295 37.6935 3.5707 25.0358 56.7885 56.4445 439.3137 17.3842 301.4987 312.6573 27.2576 37.2284 29.8039 83.1716 34.6471 72.5222 2.6244 27.4307 29.0445 38.3207 44.6151 37.4176 18.3764 9.8525 35.4652 19.9372 5.3737 10.9942 25.3036 7.1038 17 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.07 -0.04 0.00 -0.03 -0.08 0.00 0.06 0.13 -0.11 -0.08 0.26 -0.08 -0.06 0.18 0.00 -0.03 -0.11 0.07 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