Gaussian 09 GINC-KIMIK2026 CBGUSER 000079269 EM64L-G09RevD.01 12-Jun-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 240.2388999999999 0 1 AuxInfo=1/0/N:13,17,18,11,15,16,9,7,5,4,6,8,10,12,14,2,3,1/CRV:15.3,17.2/rA:50SNN2CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2s3;s2;s3;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21542.inp" -scrdir="/scratch/" chk=000079269.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000079269 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 12 14 14 15 40 14 16 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 35 36 37 38 39 17 41 42 18 43 44 45 46 47 48 49 50 1.8155 1.7868 1.3787 1.44 1.0167 1.2837 1.4484 1.5306 1.5302 1.0968 1.0965 1.5304 1.097 1.0968 1.5314 1.0971 1.0972 1.5304 1.0967 1.0967 1.5318 1.0971 1.0973 1.5301 1.0971 1.0973 1.5267 1.0972 1.0971 1.521 1.0966 1.0965 1.0955 1.0947 1.0945 1.0946 1.0943 1.5167 1.0952 1.0953 1.5148 1.0967 1.0967 1.0953 1.0952 1.0943 1.0952 1.0952 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 12 14 14 15 14 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 1 1 1 10 10 35 11 11 11 37 37 38 1 1 2 2 2 2 17 17 41 3 3 3 18 18 43 15 15 15 45 45 46 16 16 16 48 48 49 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 15 40 40 16 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 10 35 36 35 36 36 37 38 39 38 39 39 2 3 3 17 41 42 41 42 42 18 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 99.6438 128.6075 116.8881 114.4834 120.8869 111.2061 109.5444 109.8285 109.3829 109.5986 107.1918 111.3342 109.5181 109.6003 109.4587 109.6752 107.1603 113.4559 109.1568 109.3279 109.157 108.7852 106.7394 111.2119 109.6145 109.761 109.556 109.4227 107.1866 113.4576 109.0704 108.8645 109.2701 109.1998 106.7609 113.3475 109.4068 109.0951 108.9583 109.0716 106.7498 110.8152 109.081 109.041 110.1213 110.2808 107.4248 113.521 109.3193 109.3272 108.6574 108.9624 106.8361 110.5242 109.1189 109.2468 109.6713 110.0729 108.1629 110.8881 110.8523 110.3507 108.2965 108.1745 108.1821 110.5317 114.8939 134.5678 110.1444 109.179 110.45 109.4574 110.3166 107.2351 109.0605 111.9095 111.7183 106.7948 107.1791 109.9407 111.0211 111.0566 110.4359 107.7381 108.2566 108.2186 110.9703 110.9515 110.6283 107.656 108.2652 108.2531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 14 14 14 12 12 15 15 40 40 14 14 14 40 40 40 16 16 14 14 14 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 2 2 2 41 41 41 42 42 42 3 3 3 43 43 43 44 44 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 14 14 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 35 36 2 3 1 3 1 3 17 41 42 17 41 42 1 2 18 43 44 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 37 38 39 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -161.4547 -40.7779 77.2878 -60.7938 120.0013 -178.9898 -0.0022 -0.7622 178.2254 -90.8999 148.8847 31.2064 90.837 -29.3784 -147.0566 -1.048 179.9972 179.2334 61.2988 -62.4729 -178.4643 -57.2738 60.0175 -57.4343 63.7562 -178.9525 60.0441 -178.7654 -61.4741 177.0462 -60.9875 55.4333 55.9215 177.8879 -65.6914 -61.328 60.6383 177.059 178.6764 -60.0259 57.4478 57.4512 178.7488 -63.7774 -59.849 61.4486 178.9224 178.9891 -58.9611 57.1788 57.0229 179.0726 -64.7874 -59.0952 62.9546 179.0945 178.7399 56.921 -59.5216 57.408 -64.4108 179.1465 -59.8337 178.3474 61.9048 -178.6265 -57.2319 59.8065 59.4348 -179.1706 -62.1322 -57.0034 64.3912 -178.5704 177.0635 55.5766 -61.0518 -60.8674 177.6457 61.0173 55.3118 -66.175 177.1966 -179.8399 59.8132 -59.0734 59.3799 -60.967 -179.8536 -59.0043 -179.3512 61.7622 -60.2433 60.0836 179.9134 61.6127 -178.0603 -58.2306 177.6692 -62.0039 57.8259 -58.8703 60.9771 -178.9588 61.177 -178.9756 -58.9115 178.9445 -61.2081 58.856 -59.8189 59.8221 179.9878 61.2893 -179.0697 -58.904 179.0763 -61.2827 58.883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 300 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= 15576 NPrTT= 75164 LenC2= 11401 LenP2D= 34094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.23D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00221 0.00274 0.00303 0.00315 0.00352 0.00359 0.00366 0.00385 0.00428 0.00456 0.00531 0.00539 0.00709 0.00798 0.01369 0.02179 0.03364 0.03458 0.03461 0.03476 0.03499 0.03526 0.03551 0.03675 0.03884 0.04443 0.04621 0.04761 0.04806 0.04811 0.04813 0.04825 0.04861 0.04868 0.04902 0.05112 0.05267 0.05465 0.05542 0.05605 0.05643 0.05698 0.05751 0.05846 0.05956 0.06170 0.08228 0.08369 0.08422 0.08445 0.08453 0.08464 0.08472 0.08675 0.09984 0.10499 0.11649 0.11748 0.12091 0.12218 0.12261 0.12286 0.12296 0.12304 0.12407 0.13080 0.13503 0.13987 0.14552 0.15451 0.15864 0.15903 0.15965 0.15994 0.16020 0.16044 0.16090 0.16298 0.17362 0.19282 0.20646 0.21126 0.21656 0.21901 0.21920 0.21927 0.21994 0.22127 0.22389 0.22811 0.23047 0.24717 0.25463 0.26516 0.29141 0.29267 0.29305 0.29355 0.29388 0.29398 0.29555 0.29675 0.30138 0.30633 0.30893 0.31534 0.32305 0.32862 0.33928 0.33981 0.33989 0.33995 0.34002 0.34004 0.34011 0.34019 0.34038 0.34040 0.34042 0.34048 0.34061 0.34066 0.34072 0.34124 0.34150 0.34185 0.34203 0.34231 0.34237 0.34290 0.34299 0.34312 0.34330 0.34369 0.34476 0.34720 0.34818 0.35722 0.38681 0.42353 0.44987 0.54861 0.76608 RFO step: Lambda=-3.57051035D-08. 1 2 3 0.00121022 0.00000103 0.00000000 0.00000029 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.60803 3.63704 2.61697 2.78485 1.92663 2.44678 2.77257 2.92019 2.92046 2.09814 2.09802 2.92074 2.09799 2.09810 2.92100 2.09757 2.09748 2.92019 2.09821 2.09830 2.92596 2.09756 2.09740 2.92160 2.09829 2.09816 2.90459 2.09477 2.09360 2.91780 2.09631 2.09631 2.08435 2.08502 2.09103 2.09105 2.08942 2.91934 2.09067 2.08736 2.91914 2.09503 2.10275 2.08880 2.08456 2.09020 2.08673 2.08860 2.09000 1.73340 2.13450 2.04135 2.10056 2.17074 1.97746 1.90701 1.90678 1.90709 1.90720 1.85426 1.97775 1.90775 1.90715 1.90686 1.90637 1.85387 1.97558 1.90713 1.90740 1.90695 1.90783 1.85508 1.97888 1.90665 1.90669 1.90663 1.90700 1.85382 1.96858 1.90745 1.90700 1.90998 1.91032 1.85717 1.97807 1.90821 1.90885 1.90514 1.90578 1.85365 1.95406 1.90851 1.91255 1.91225 1.91155 1.86266 1.97225 1.90489 1.90435 1.91219 1.91213 1.85428 1.90895 1.88772 1.87634 1.93996 1.94496 1.90395 1.93696 1.93672 1.94732 1.87743 1.88131 1.88128 1.91517 2.22011 2.14694 1.97914 1.88128 1.87441 1.93071 1.90727 1.88818 1.93827 1.87960 1.95582 1.89226 1.92715 1.86764 1.94317 1.91366 1.92602 1.89936 1.88871 1.89191 1.92416 1.93900 1.92980 1.88289 1.89314 1.89349 2.91898 -1.24903 0.80464 -2.01292 1.17508 -3.06158 0.03593 0.20457 -2.98110 -1.41414 2.72563 0.69479 1.59877 -0.54464 -2.57548 0.08147 -3.00803 -2.09103 2.12279 0.07337 3.14126 -1.01077 1.01118 -1.01122 1.11994 -3.14130 1.01058 -3.14145 -1.11951 -3.13817 -1.00884 1.01435 1.01434 -3.13951 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0.00008 0.00009 0.00007 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00020 0.00002 -0.00002 -0.00003 -0.00005 -0.00002 0.00002 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00005 -0.00002 0.00001 0.00006 -0.00002 0.00004 -0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00004 -0.00005 0.00002 -0.00001 -0.00009 0.00000 0.00000 0.00003 0.00006 0.00001 -0.00002 -0.00005 0.00003 -0.00001 0.00004 0.00000 0.00012 -0.00003 0.00000 -0.00002 -0.00004 -0.00004 0.00005 0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00012 -0.00002 0.00000 0.00006 0.00003 0.00004 0.00005 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00007 0.00005 -0.00009 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00006 0.00001 0.00003 0.00006 0.00006 0.00009 -0.00086 -0.00051 0.00042 0.00010 0.00072 0.00039 -0.00018 -0.00016 -0.00015 -0.00049 -0.00046 -0.00045 -0.00018 0.00020 0.00053 0.00046 0.00050 0.00005 0.00012 0.00011 0.00012 0.00019 0.00018 0.00010 0.00018 0.00016 0.00035 0.00033 0.00033 0.00030 0.00028 0.00028 0.00026 0.00025 0.00024 0.00086 0.00079 0.00079 0.00081 0.00074 0.00074 0.00078 0.00071 0.00071 0.00010 0.00007 0.00009 0.00011 0.00008 0.00009 0.00016 0.00013 0.00014 0.00016 0.00021 0.00022 0.00021 0.00027 0.00028 0.00024 0.00030 0.00030 0.00029 0.00032 0.00026 0.00033 0.00036 0.00030 0.00027 0.00030 0.00024 0.00048 0.00043 0.00046 0.00040 0.00035 0.00038 0.00042 0.00037 0.00041 0.00033 0.00038 0.00027 0.00030 0.00035 0.00024 0.00037 0.00043 0.00032 -0.00026 -0.00024 -0.00026 -0.00021 -0.00019 -0.00021 -0.00024 -0.00023 -0.00025 -0.00012 -0.00012 -0.00011 -0.00013 -0.00013 -0.00012 -0.00017 -0.00017 -0.00016 0.00014 0.00006 0.00010 0.00024 0.00016 0.00020 0.00022 0.00013 0.00018 0.00007 -0.00009 0.00003 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00029 0.00002 -0.00002 -0.00003 -0.00010 -0.00006 0.00000 -0.00004 0.00005 0.00004 0.00001 0.00004 -0.00003 -0.00004 0.00004 -0.00001 0.00001 0.00010 -0.00001 0.00001 -0.00002 -0.00007 -0.00002 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00013 -0.00002 0.00004 0.00002 0.00009 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00004 0.00000 0.00016 -0.00002 -0.00003 -0.00001 -0.00007 -0.00004 0.00005 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00016 0.00001 0.00000 0.00009 0.00002 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00005 0.00006 -0.00003 -0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00002 0.00008 0.00004 -0.00010 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00007 0.00001 0.00003 -0.00045 -0.00043 -0.00038 -0.00098 -0.00054 0.00050 0.00009 0.00073 0.00031 -0.00005 -0.00002 -0.00001 -0.00028 -0.00025 -0.00024 -0.00031 0.00018 0.00123 0.00116 0.00119 0.00013 0.00018 0.00015 0.00016 0.00021 0.00018 0.00015 0.00020 0.00017 0.00001 0.00005 0.00002 0.00002 0.00005 0.00003 -0.00005 -0.00001 -0.00004 0.00072 0.00067 0.00068 0.00071 0.00066 0.00067 0.00068 0.00063 0.00064 0.00029 0.00021 0.00023 0.00024 0.00017 0.00019 0.00032 0.00024 0.00026 0.00024 0.00027 0.00029 0.00027 0.00030 0.00032 0.00029 0.00032 0.00034 0.00009 0.00017 0.00009 0.00019 0.00027 0.00019 0.00011 0.00020 0.00012 0.00048 0.00044 0.00047 0.00042 0.00038 0.00042 0.00044 0.00041 0.00044 0.00049 0.00052 0.00039 0.00041 0.00045 0.00032 0.00051 0.00055 0.00042 -0.00035 -0.00033 -0.00034 -0.00031 -0.00028 -0.00030 -0.00035 -0.00033 -0.00035 -0.00013 -0.00013 -0.00012 -0.00015 -0.00015 -0.00014 -0.00019 -0.00019 -0.00018 0.00022 0.00013 0.00018 0.00032 0.00023 0.00028 0.00031 0.00021 0.00027 3.60810 3.63695 2.61700 2.78486 1.92664 2.44681 2.77258 2.92021 2.92044 2.09815 2.09800 2.92072 2.09799 2.09809 2.92100 2.09756 2.09750 2.92020 2.09820 2.09830 2.92594 2.09757 2.09739 2.92158 2.09828 2.09817 2.90459 2.09476 2.09361 2.91780 2.09632 2.09631 2.08433 2.08503 2.09104 2.09105 2.08943 2.91933 2.09067 2.08737 2.91913 2.09500 2.10275 2.08882 2.08456 2.09020 2.08673 2.08859 2.09000 1.73370 2.13452 2.04133 2.10053 2.17065 1.97739 1.90702 1.90675 1.90714 1.90724 1.85427 1.97779 1.90771 1.90711 1.90690 1.90636 1.85388 1.97568 1.90712 1.90741 1.90692 1.90776 1.85506 1.97889 1.90664 1.90672 1.90659 1.90701 1.85382 1.96845 1.90744 1.90704 1.91001 1.91041 1.85718 1.97807 1.90817 1.90885 1.90514 1.90582 1.85365 1.95423 1.90849 1.91253 1.91224 1.91148 1.86261 1.97230 1.90489 1.90434 1.91219 1.91211 1.85425 1.90879 1.88773 1.87633 1.94005 1.94498 1.90399 1.93700 1.93672 1.94733 1.87742 1.88128 1.88126 1.91512 2.22017 2.14692 1.97914 1.88128 1.87446 1.93068 1.90727 1.88816 1.93835 1.87964 1.95572 1.89226 1.92713 1.86764 1.94316 1.91365 1.92602 1.89937 1.88870 1.89192 1.92417 1.93899 1.92983 1.88282 1.89315 1.89352 2.91853 -1.24946 0.80427 -2.01390 1.17454 -3.06108 0.03602 0.20529 -2.98079 -1.41419 2.72561 0.69478 1.59850 -0.54489 -2.57572 0.08115 -3.00785 -2.08980 2.12395 0.07456 3.14139 -1.01059 1.01133 -1.01106 1.12014 -3.14113 1.01073 -3.14125 -1.11934 -3.13816 -1.00879 1.01437 1.01436 -3.13946 -1.11629 -1.00777 1.12160 -3.13842 -3.13742 -1.00664 1.01439 1.01411 -3.13829 -1.11726 -1.00693 1.12384 -3.13831 -3.13946 -1.01082 1.01486 1.01425 -3.14030 -1.11462 -1.00900 1.11964 -3.13787 3.13983 1.01036 -1.01252 1.00902 -1.12045 3.13986 -1.01214 3.14158 1.11870 -3.14157 -1.01885 1.01706 1.01442 3.13714 -1.11013 -1.01460 1.10812 -3.13915 -3.13735 1.01362 -1.00564 -1.00620 -3.13841 1.12552 1.01330 -1.11891 -3.13817 3.12713 1.04397 -1.08395 1.00657 -1.07660 3.07867 -1.03090 -3.11407 1.04120 -1.04106 1.04544 -3.13951 1.08705 -3.10963 -1.01140 3.11477 -1.08191 1.01632 -1.05827 1.04453 3.12726 1.05758 -3.12280 -1.04006 3.13456 -1.04582 1.03691 -0.96584 1.12049 -3.05919 1.09597 -3.10088 -0.99738 3.13680 -1.06005 1.04345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.004977 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.305443e-08 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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 12 14 14 15 40 14 16 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 35 36 37 38 39 17 41 42 18 43 44 45 46 47 48 49 50 1.9093 1.9246 1.3848 1.4737 1.0195 1.2948 1.4672 1.5453 1.5454 1.1103 1.1102 1.5456 1.1102 1.1103 1.5457 1.11 1.1099 1.5453 1.1103 1.1104 1.5484 1.11 1.1099 1.546 1.1104 1.1103 1.537 1.1085 1.1079 1.544 1.1093 1.1093 1.103 1.1033 1.1065 1.1065 1.1057 1.5448 1.1063 1.1046 1.5447 1.1086 1.1127 1.1053 1.1031 1.1061 1.1043 1.1052 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 12 14 14 15 14 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 1 1 1 10 10 35 11 11 11 37 37 38 1 1 2 2 2 2 17 17 41 3 3 3 18 18 43 15 15 15 45 45 46 16 16 16 48 48 49 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 15 40 40 16 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 10 35 36 35 36 36 37 38 39 38 39 39 2 3 3 17 41 42 41 42 42 18 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 99.3167 122.298 116.9606 120.3531 124.3745 113.2999 109.2639 109.2506 109.268 109.2745 106.241 113.3167 109.3058 109.2714 109.2553 109.2269 106.2191 113.1924 109.2703 109.2862 109.26 109.3105 106.2882 113.3816 109.2428 109.2453 109.2419 109.2632 106.2162 112.7915 109.2891 109.2632 109.434 109.4532 106.408 113.3353 109.3325 109.3689 109.1565 109.1933 106.2065 111.9596 109.3495 109.5811 109.5639 109.524 106.7224 113.0016 109.142 109.1111 109.5604 109.5573 106.2425 109.3747 108.1583 107.5063 111.1517 111.438 109.0884 110.9795 110.966 111.5735 107.5687 107.7913 107.7893 109.7312 127.2029 123.0108 113.3965 107.7891 107.3958 110.6213 109.2786 108.1847 111.0546 107.693 112.0603 108.4184 110.4178 107.0078 111.3357 109.6445 110.3528 108.8251 108.2151 108.3983 110.2463 111.0966 110.5691 107.8816 108.4689 108.4888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 14 14 14 12 12 15 15 40 40 14 14 14 40 40 40 16 16 14 14 14 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 2 2 2 41 41 41 42 42 42 3 3 3 43 43 43 44 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 14 14 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 10 35 36 2 3 1 3 1 3 17 41 42 17 41 42 1 2 18 43 44 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 37 38 39 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 167.2454 -71.5642 46.1027 -115.332 67.3269 -175.4158 2.0588 11.7208 -170.8047 -81.0245 156.167 39.8085 91.603 -31.2056 -147.5641 4.6678 -172.3473 -119.8072 121.6269 4.2039 179.9809 -57.913 57.9361 -57.9386 64.1676 -179.9833 57.9017 -179.9921 -64.143 -179.8041 -57.8025 58.1178 58.1176 -179.8808 -63.9604 -57.7383 64.2634 -179.8163 -179.8018 -57.7143 58.0816 58.0639 -179.8487 -64.0528 -57.7322 64.3552 -179.8489 -179.8941 -57.9279 58.1335 58.0984 -179.9353 -63.874 -57.8297 64.1366 -179.802 179.885 57.8738 -58.0298 57.7971 -64.2142 179.8823 -58.0083 179.9804 64.0769 -180.0041 -58.3858 58.2678 58.1113 179.7297 -63.6168 -58.1389 63.4795 -179.867 -179.7844 58.0511 -57.646 -57.6749 -179.8395 64.4634 58.0326 -64.1319 -179.829 179.1435 59.7849 -62.1285 57.6484 -61.7102 176.3764 -59.0956 -178.4543 59.6324 -59.6287 59.9181 -179.8612 62.3012 -178.1521 -57.9314 178.4834 -61.9699 58.2508 -60.627 59.8546 179.1859 60.6038 -178.9147 -59.5834 179.6081 -59.9104 59.4209 -55.3514 64.1922 -175.289 62.7762 -177.6802 -57.1614 179.7078 -60.7486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.2388999999999 AuxInfo=1/0/N:13,17,18,11,15,16,9,7,5,4,6,8,10,12,14,2,3,1/CRV:15.3,17.2/rA:50SNN2CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2s3;s2;s3;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.611757 0.000000 2.602216 2.456101 0.000000 6.657375 7.937178 8.518955 0.000000 7.835589 9.335869 9.791439 1.530569 0.000000 5.311466 6.897537 7.318294 1.530241 2.525608 0.000000 9.159951 10.438758 11.019164 2.527646 1.530370 3.886804 0.000000 4.140138 5.432254 6.039519 2.559800 3.907513 1.531445 5.085959 0.000000 10.359160 11.808410 12.294511 3.887099 2.525655 5.050759 1.530392 6.398597 0.000000 2.751415 4.543008 4.889969 3.931191 5.086287 2.561151 6.415370 1.531827 7.610624 0.000000 11.697590 12.983913 13.558299 5.084584 3.905767 6.397858 2.557192 7.641911 1.530077 8.947744 0.000000 1.815459 3.040231 3.683354 5.076997 6.392470 3.901606 7.603667 2.517832 8.902128 1.526719 10.159691 0.000000 12.907733 14.327989 14.836069 6.404767 5.077215 7.601647 3.919203 8.937288 2.551846 10.160390 1.520953 11.446123 0.000000 1.786798 1.378654 1.283692 7.783647 9.099790 6.599957 10.309314 5.240606 11.613307 4.116551 12.865485 2.752339 14.159879 0.000000 4.032817 1.439972 3.184984 9.001001 10.455952 8.092031 11.456954 6.582672 12.879645 5.860206 13.975662 4.335824 15.366948 2.540019 0.000000 2.805023 3.730874 1.448375 8.488612 9.617627 7.194314 10.926139 6.127031 12.095455 4.863963 13.421039 4.030064 14.619583 2.377929 4.618547 0.000000 4.780023 2.424497 3.846220 8.708763 10.215631 8.003322 11.072723 6.477790 12.549640 6.056955 13.537411 4.578805 14.981130 3.347122 1.516700 5.216959 0.000000 4.317054 4.869514 2.413582 9.713576 10.813344 8.469933 12.092246 7.450156 13.241994 6.264400 14.545214 5.459969 15.733512 3.631580 5.452411 1.514801 5.935267 0.000000 6.839608 7.862337 8.754018 1.096765 2.160717 2.158363 2.745450 2.772067 4.162556 4.212290 5.196972 5.182820 6.565369 7.896748 8.851345 8.888250 8.540891 10.175691 0.000000 6.856399 7.966562 8.436178 1.096460 2.164113 2.160894 2.770471 2.817137 4.194794 4.233142 5.224518 5.212070 6.616162 7.795790 8.940387 8.420067 8.486228 9.544285 1.765220 0.000000 7.873872 9.487408 10.025173 2.160518 1.096951 2.741308 2.159584 4.163079 2.741816 5.175643 4.183438 6.545285 5.170381 9.267857 10.664840 9.841178 10.561699 11.105235 2.513515 3.068155 0.000000 7.913987 9.592191 9.771805 2.161441 1.096778 2.764406 2.162222 4.209924 2.764220 5.216839 4.187069 6.589055 5.208258 9.203811 10.754274 9.446759 10.528699 10.555594 3.066486 2.503670 1.765268 0.000000 5.397161 7.210110 7.259416 2.155699 2.765561 1.097081 4.188562 2.156758 5.192974 2.778401 6.591154 4.183317 7.710975 6.710899 8.443165 6.932734 8.367143 8.107021 3.060872 2.487958 3.087796 2.550699 0.000000 5.418253 7.155380 7.673612 2.157966 2.723888 1.097180 4.146065 2.152044 5.124301 2.788717 6.534959 4.201582 7.623594 6.880075 8.413718 7.529759 8.491316 8.874808 2.521146 3.063956 2.480196 3.055074 1.760899 0.000000 9.329830 10.486549 10.980748 2.767088 2.161350 4.192028 1.096650 5.240946 2.160623 6.626584 2.783287 7.718246 4.219178 10.343882 11.435029 10.897577 10.923583 11.981151 3.085332 2.557205 3.065718 2.501341 4.384380 4.696440 0.000000 9.278897 10.366700 11.186801 2.748835 2.163262 4.164837 1.096707 5.183846 2.158961 6.578524 2.800047 7.660639 4.199524 10.379861 11.324308 11.224961 10.926075 12.452063 2.509832 3.090178 2.515766 3.068906 4.710262 4.337778 1.765267 0.000000 4.433878 5.345322 6.387700 2.791015 4.187342 2.155668 5.196313 1.097113 6.561117 2.158567 7.712810 2.746297 9.043831 5.426815 6.404613 6.685074 6.288890 8.061347 2.552978 3.160869 4.337423 4.732189 3.059435 2.491323 5.424238 5.060046 0.000000 4.422663 5.422681 5.894424 2.774039 4.205998 2.153119 5.216304 1.097250 6.604803 2.157767 7.747228 2.725775 9.107002 5.220012 6.443946 6.019606 6.114930 7.221657 3.067964 2.583967 4.707109 4.418879 2.506175 3.054403 5.139094 5.366123 1.761227 0.000000 10.407801 12.007692 12.274778 4.170120 2.736867 5.161873 2.159018 6.580511 1.097057 7.687299 2.152985 9.037081 2.798207 11.689447 13.121658 11.954098 12.809394 13.028703 4.691789 4.384509 3.040864 2.519510 5.069410 5.286943 2.516247 3.063622 6.914489 6.742281 0.000000 10.377693 11.911787 12.471249 4.164760 2.752907 5.154672 2.155182 6.545393 1.097276 7.661006 2.154604 8.999433 2.757210 11.732690 13.030967 12.268071 12.813164 13.477189 4.337171 4.715607 2.512229 3.102538 5.371380 4.991867 3.062245 2.493094 6.640123 6.922605 1.761075 0.000000 2.936472 5.021065 4.819951 4.203794 5.197794 2.778979 6.589663 2.156234 7.692429 1.097241 9.073026 2.165032 10.228406 4.311077 6.350574 4.487260 6.541363 5.781171 4.729296 4.398051 5.356679 5.094697 2.544701 3.105161 6.736532 6.924475 3.060984 2.507750 7.612065 7.795987 0.000000 2.935507 4.907939 5.393355 4.226720 5.201803 2.798340 6.589015 2.155652 7.674428 1.097150 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7.478090 7.712370 2.180244 2.812141 1.109941 4.254232 2.180811 5.285864 2.802787 6.693956 4.231095 7.824744 6.963306 8.811434 7.720432 8.966631 7.835875 2.534407 3.095698 2.584430 3.136517 1.776266 0.000000 9.466379 11.486572 11.020101 2.808903 2.180096 4.251531 1.110323 5.277575 2.179832 6.684899 2.810101 7.795867 4.248371 10.695558 12.691152 10.580661 12.539063 10.099646 3.131584 2.579774 3.095560 2.536150 4.444662 4.787104 0.000000 9.474890 11.238175 11.080533 2.811836 2.180166 4.253689 1.110374 5.282481 2.180146 6.688195 2.812109 7.800822 4.252076 10.634583 12.389855 10.869036 12.135356 10.419424 2.583487 3.135596 2.534546 3.095420 4.787194 4.446259 1.776045 0.000000 4.562195 6.117875 5.983972 2.809020 4.252479 2.180563 5.281138 1.109982 6.690783 2.184743 7.825932 2.786316 9.203863 5.491070 7.272406 6.003445 7.138184 5.796984 2.581468 3.129671 4.448007 4.786384 3.095631 2.536381 5.455817 5.164951 0.000000 4.552115 6.572168 5.883519 2.810191 4.251044 2.180163 5.280611 1.109894 6.687660 2.184927 7.823042 2.786802 9.198402 5.618702 7.784463 5.476847 7.816507 5.216237 3.136635 2.579660 4.787269 4.441733 2.533432 3.095738 5.159429 5.463017 1.777617 0.000000 10.591871 12.803050 12.590713 4.253859 2.812734 5.283291 2.181038 6.689203 1.110366 7.820313 2.179405 9.181994 2.800863 12.089953 14.118321 12.201410 14.148966 11.964147 4.788892 4.444523 3.137444 2.582537 5.163611 5.465912 2.536546 3.096426 7.042214 6.810256 0.000000 10.601588 12.582691 12.645454 4.257307 2.814500 5.286993 2.181459 6.694867 1.110298 7.825169 2.179833 9.188107 2.804228 12.038001 13.850050 12.454023 13.794220 12.236759 4.451107 4.789707 2.587797 3.135327 5.463281 5.172225 3.096457 2.536466 6.820994 7.044597 1.775907 0.000000 2.963381 5.536699 5.312389 4.250633 5.277925 2.807903 6.686489 2.182550 7.821279 1.108503 9.202807 2.175398 10.376919 4.673085 6.961260 5.092428 7.470504 5.563178 4.786378 4.443990 5.457059 5.159006 2.577933 3.130065 6.809709 7.040171 3.098394 2.536548 7.741536 7.947122 0.000000 2.976194 4.986795 5.422518 4.252614 5.281409 2.810355 6.689596 2.185087 7.826326 1.107887 9.207904 2.174426 10.384155 4.517139 6.381644 5.654605 6.756431 6.111703 4.445316 4.787294 5.163854 5.460580 3.133675 2.579429 7.039878 6.814297 2.540378 3.100062 7.948539 7.751647 1.778462 0.000000 12.010970 13.812085 13.647285 5.283012 4.253184 6.690833 2.810313 7.825523 2.178442 9.204208 1.109321 10.363275 2.182096 13.212728 14.962276 13.384051 14.679225 12.883299 5.166385 5.460727 4.446575 4.785743 7.040756 6.816741 3.132951 2.582906 7.747836 7.947195 3.093326 2.532526 9.462347 9.298287 0.000000 11.998905 14.009170 13.592371 5.276513 4.249372 6.684691 2.806656 7.816853 2.178039 9.196629 1.109319 10.353983 2.182054 13.256099 15.206766 13.145166 15.008559 12.620141 5.455832 5.156534 4.785326 4.441551 6.808228 7.039325 2.576766 3.130435 7.939059 7.736178 2.533811 3.093318 9.287327 9.459848 1.774706 0.000000 2.484867 4.319637 3.327185 5.292614 6.698741 4.260979 7.835834 2.820284 9.215875 2.191482 10.398057 1.102992 11.755462 3.166044 5.493034 2.985024 5.732624 3.120599 5.474171 5.174565 7.051054 6.820459 4.451142 4.792744 7.754336 7.961180 3.144965 2.594911 9.304411 9.479233 2.539580 3.100069 10.492779 10.331086 0.000000 2.475908 3.557414 3.490153 5.316430 6.720195 4.278373 7.860918 2.843405 9.240079 2.195348 10.425085 1.103345 11.782412 2.908546 4.710609 3.868490 4.744964 4.032343 5.201414 5.499772 6.840174 7.069049 4.808390 4.460369 7.983483 7.784858 2.620156 3.177426 9.496676 9.332132 3.103213 2.529726 10.367749 10.511928 1.797201 0.000000 13.208192 15.182457 15.200052 6.725813 5.318591 7.863231 4.284459 9.243299 2.842456 10.421057 2.198148 11.765310 1.106528 14.630422 16.430585 14.957205 16.316716 14.652960 6.851090 7.072689 5.204646 5.493785 7.981686 7.789065 4.813324 4.476354 9.336017 9.497829 3.160544 2.616855 10.512304 10.368484 2.549439 3.108479 12.000795 11.892694 0.000000 13.199814 15.365374 15.152411 6.722605 5.318040 7.860521 4.283517 9.238036 2.844508 10.416886 2.197983 11.759300 1.106536 14.672076 16.656991 14.744364 16.617110 14.422051 7.074652 6.840587 5.501571 5.197985 7.779036 7.988638 4.469882 4.815776 9.498020 9.322689 2.615483 3.168805 10.356944 10.517304 3.108340 2.547027 11.860788 12.021312 1.785497 0.000000 14.063218 16.045984 15.838996 7.361893 6.100162 8.672291 4.781540 9.941607 3.540566 11.244497 2.204996 12.498491 1.105674 15.397359 17.259393 15.481031 17.065530 15.024124 7.467111 7.462445 6.269588 6.264641 8.788089 8.794479 4.937583 4.940562 10.020430 10.015784 3.818558 3.820016 11.335048 11.341707 2.529862 2.531822 12.594311 12.622384 1.787338 1.787322 0.000000 2.667983 1.019531 3.235383 8.465533 9.678119 7.186338 10.971025 6.028871 12.209630 4.796150 13.507480 3.805231 14.753979 2.058508 2.174773 4.502276 3.102598 5.469723 8.373868 8.824498 9.543282 9.940455 7.536015 7.000243 11.248002 10.901271 5.899238 6.525378 12.418571 12.107515 5.306048 4.511070 13.450583 13.727492 4.522897 3.521278 14.709130 14.966802 15.663734 0.000000 4.755538 2.095688 3.901149 10.669784 11.947955 9.470331 13.175322 8.215234 14.464363 7.073851 15.707745 5.888705 16.996198 3.353616 1.106333 5.340449 2.194172 6.247136 10.487758 10.962865 11.833570 12.255977 9.856336 9.322011 13.411203 13.029293 7.976923 8.595030 14.719694 14.374615 7.582456 6.871598 15.585313 15.900117 6.376904 5.482413 16.958684 17.252473 17.871659 2.390125 0.000000 4.449521 2.089297 2.624113 10.540223 11.910708 9.383464 13.099212 7.998349 14.458901 6.903697 15.666939 5.513772 17.012518 2.656478 1.104584 3.954488 2.175647 4.859593 10.432868 10.654001 11.961325 12.154015 9.691080 9.444077 13.188340 13.014262 7.855133 8.150327 14.659690 14.505207 7.315199 6.983057 15.595971 15.735555 5.698309 5.242458 17.090367 17.220699 17.863721 2.971311 1.790762 0.000000 4.080505 4.289087 2.090550 9.252191 10.639132 8.223277 11.740741 6.832584 13.118457 5.954663 14.261666 4.610716 15.624778 3.141397 4.695553 1.108644 5.270916 2.167372 9.443524 8.983655 11.031897 10.640289 8.226186 8.722719 11.528099 11.893895 7.087053 6.465787 13.118853 13.443152 5.956492 6.625164 14.388125 14.081531 4.016167 4.953847 15.935648 15.659567 16.438448 5.135400 5.635322 4.066132 0.000000 2.749657 3.992847 2.148745 7.578366 8.922693 6.489824 10.079683 5.156394 11.421298 4.242555 12.612842 3.028070 13.943841 2.617534 4.903843 1.112726 5.494441 2.196289 7.844360 7.359101 9.300593 8.894566 6.452463 6.997731 9.913833 10.282838 5.537501 4.829396 11.398889 11.723022 4.183258 4.983555 12.775759 12.475125 2.397833 3.619687 14.229919 13.961055 14.788447 4.579684 5.825522 4.640797 1.785755 0.000000 5.114461 2.816964 4.090900 9.567224 10.921396 8.639050 11.952174 7.320839 13.316103 6.589738 14.407539 5.395102 15.767146 3.720368 2.202475 5.461554 1.105348 5.771235 9.156278 9.845542 10.839436 11.426898 9.270164 8.530978 12.173118 11.626899 6.774269 7.685334 13.733596 13.253601 7.396771 6.443942 14.138936 14.585348 5.860789 4.578387 15.750786 16.156815 16.550005 3.054827 2.558429 3.104522 6.085945 6.041813 0.000000 4.802994 2.784185 2.873406 9.426405 10.882623 8.540788 11.875252 7.075162 13.315304 6.395441 14.372098 4.971856 15.791987 3.077684 2.179262 4.094089 1.103102 4.225544 9.103498 9.504771 10.980308 11.314466 9.085372 8.660765 11.934538 11.622023 6.637286 7.183734 13.670196 13.399879 7.104581 6.550978 14.163799 14.415134 5.103744 4.287420 15.899465 16.126614 16.551072 3.503845 3.101141 2.506077 4.643317 4.883685 1.795974 0.000000 6.015308 3.468932 4.205706 10.996029 12.406939 10.059250 13.428938 8.652809 14.834792 7.867944 15.910712 6.507694 17.304125 4.259572 2.190565 5.531908 1.106087 5.845522 10.635248 11.158200 12.408136 12.858442 10.611667 10.056609 13.559028 13.136414 8.188336 8.862153 15.214148 14.840464 8.561460 7.860854 15.664778 16.014634 6.759375 5.828169 17.345284 17.665384 18.074051 4.056391 2.537500 2.515139 5.864781 6.342140 1.791524 1.791774 0.000000 5.087835 4.870138 2.712394 8.826435 10.337528 8.120121 11.203066 6.604773 12.693657 6.200229 13.653593 4.772116 15.118885 3.886261 5.010015 2.187735 4.805088 1.104250 8.772558 8.470224 10.800075 10.555251 8.397090 8.697927 10.921862 11.162719 6.529553 6.124498 12.870968 13.077378 6.555771 6.936331 13.620935 13.418179 4.065868 4.666923 15.477004 15.298921 15.820731 5.733496 6.106961 4.625290 2.523515 3.111441 5.509368 3.805043 5.317691 0.000000 4.137631 4.663966 2.794269 7.041087 8.551424 6.357781 9.431627 4.849670 10.916460 4.596110 11.901672 3.289985 13.357201 3.523225 5.256831 2.199281 5.094115 1.105238 7.012243 6.701264 9.022713 8.782500 6.666884 6.975404 9.177997 9.412120 4.804370 4.346020 11.097858 11.293666 5.012020 5.415357 11.886558 11.696041 2.482869 3.241614 13.702101 13.537389 14.078421 5.295471 6.336831 5.184811 3.097465 2.555831 5.506345 4.132497 5.881947 1.786171 0.000000 5.026204 5.705427 3.438986 8.117134 9.559738 7.443391 10.418474 6.044470 11.861416 5.729711 12.825397 4.536865 14.253699 4.444378 6.206328 2.193150 6.256690 1.105982 8.258421 7.616486 10.142887 9.626786 7.531103 8.176051 10.030922 10.531078 6.229595 5.356136 11.914841 12.340239 5.840108 6.651243 12.917411 12.507223 3.558727 4.793385 14.688904 14.328533 14.962546 6.449369 7.279010 5.832111 2.492418 2.541997 6.876953 5.315138 6.907647 1.793416 1.794442 0.000000 0.8470665 0.0661731 0.0651292 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= 232 232 232 233 233 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 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 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 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 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 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 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 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= 15576 NPrTT= 75164 LenC2= 11269 LenP2D= 33682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.31D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 231 231 231 231 231 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1096.70131715216 -1096.74594071778 -0.044623565615 -1097.09299929242 -0.347058574647 -1095.47142112691 1.621578165511 -1097.05076198111 -1.579340854196 -1097.25533063973 -0.204568658623 -1097.25764537908 -0.002314739348 -1097.25833582340 -0.000690444318 -1097.25837304483 -0.000037221431 -1097.25854972292 -0.000176678092 -1097.25854904456 0.000000678366 -1097.25854998981 -0.000000945251 -1097.25855005205 -0.000000062245 -1097.25855010629 -0.000000054236 -1097.25855010730 -0.000000001016 -1097.25855010727 0.000000000034 -1097.25855010728 -0.000000000006 -1097.25855011 17 1.093638586076e+03 -5.324651001212e+03 1.756051649621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428579. IVT= 212186 IEndB= 212186 NGot= 939524096 MDV= 431192530 LenX= 431192530 LenY= 431128585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75419001e-01 -1.02217642e+00 5.38139030e-02 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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025120742 0.023418940 0.047147783 0.006023491 0.003189731 0.006650018 0.032661610 -0.030252424 -0.017200422 0.002700099 0.007207342 0.006010177 0.001111537 -0.009693540 -0.006075256 0.004536383 -0.002969538 -0.001228105 -0.003643389 0.008200262 0.004047304 -0.001844029 0.001456096 -0.000041903 -0.002940978 -0.004204360 -0.002948712 -0.002919777 -0.003498180 -0.001565721 0.002078887 -0.000838348 0.000099683 -0.018631966 -0.008687487 -0.006112943 -0.002830546 0.000580571 -0.000359985 -0.004255127 0.004790810 0.002534108 0.008628837 -0.000552376 -0.010277332 0.012005027 0.010614419 -0.010555713 0.001535104 -0.006416352 -0.010981109 0.008058417 0.004159348 -0.006871852 -0.000499638 -0.007821914 0.001988923 0.000648739 -0.001268301 -0.007971457 -0.000743441 0.001204727 0.007647068 -0.000107216 0.007479509 -0.002136273 0.000135500 0.007779662 -0.002250021 -0.001941341 0.001535299 0.007777379 0.000955232 -0.001336966 -0.007975059 0.000365402 -0.007660819 0.002089801 -0.000412560 -0.007957961 0.002410300 0.001422422 -0.001749727 -0.008026383 0.000402688 0.008075158 -0.001806015 -0.000771728 0.001136534 0.008131615 0.002031583 0.006309958 -0.001430548 0.000241973 0.001878183 0.007176961 0.001459014 -0.008267465 0.001170439 0.001696117 -0.001319412 -0.008005659 0.001527751 -0.000805863 -0.005843494 -0.003686674 -0.007475972 0.001383011 -0.001813795 0.000763232 0.007405595 -0.001575667 0.007426370 -0.001369179 -0.007255389 -0.002162150 -0.002048052 -0.002208655 0.005262505 0.003084070 0.001572017 -0.003842688 0.006589608 0.004439298 0.004528131 -0.000646186 -0.005911458 0.001870746 0.007944488 -0.009926484 0.000161357 0.003669561 -0.005683844 -0.003658185 0.001063102 0.000129479 0.004534204 -0.003210167 0.003940974 -0.005922610 -0.004657238 0.005652830 -0.000886766 0.001659938 0.000209892 -0.002395244 -0.005650802 -0.001445862 0.008081552 -0.000435346 0.047147783 0.007966556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1097.29564114030 -1097.29566539628 -0.000024255982 -1097.29566530070 0.000000095579 -1097.29566544011 -0.000000139407 -1097.29566545570 -0.000000015598 -1097.29566545901 -0.000000003302 -1097.29566545917 -0.000000000164 -1097.29566545918 -0.000000000007 -1097.29566546 8 1.092313274800e+03 -5.276715398050e+03 1.732992156812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428579. IVT= 212186 IEndB= 212186 NGot= 939524096 MDV= 431192530 LenX= 431192530 LenY= 431128585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74106 1.22732 0.97826 1.00776 1.07086 0.87151 1.78884 1.81012 1.79570 0.21253 0.20969 0.21209 0.57404 0.84082 0.65417 0.35284 0.94227 0.61702 1.15915 0.83122 0.82359 0.69056 1.01909 1.00982 1.08167 0.17345 0.19195 0.32482 1.15960 0.83057 0.86863 0.70377 1.03424 0.95417 0.97192 0.27456 0.04536 0.16591 1.17431 0.81421 0.72356 0.61931 0.85960 0.91397 0.87763 0.05146 0.20669 0.14224 1.17431 0.81421 0.72360 0.61882 0.85879 0.91397 0.87825 0.05045 0.20686 0.14246 1.17431 0.81421 0.72378 0.61976 0.85624 0.91583 0.87927 0.04853 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-0.000002176 0.000003488 0.000007432 -0.000004948 0.000006980 -0.000000328 0.000001362 -0.000004182 0.000002770 0.000001176 -0.000003623 0.000012136 -0.000004779 0.000013813 -0.000001300 -0.000010654 -0.000004759 -0.000005617 -0.000000595 -0.000002044 -0.000001270 0.000004247 -0.000000223 -0.000006110 0.000005882 0.000001876 -0.000011464 -0.000009973 -0.000003026 0.000002783 -0.000009547 0.000001935 0.000019097 -0.000008135 -0.000003361 -0.000009553 0.000007469 0.000004288 -0.000000167 -0.000013331 0.000014956 -0.000003287 -0.000010461 0.000004519 -0.000000346 0.000000204 -0.000001058 -0.000001721 0.000000810 -0.000001529 -0.000003929 -0.000012771 -0.000003026 0.000006885 -0.000007365 -0.000004077 0.000004311 0.000001453 0.000001087 240.2388999999999 AuxInfo=1/0/N:13,17,18,11,15,16,9,7,5,4,6,8,10,12,14,2,3,1/CRV:15.3,17.2/rA:50SNN2CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2s3;s2;s3;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000079269 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C15H32N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.2388999999999 0 1 AuxInfo=1/0/N:13,17,18,11,15,16,9,7,5,4,6,8,10,12,14,2,3,1/CRV:15.3,17.2/rA:50SNN2CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2s3;s2;s3;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14926.inp" -scrdir="/scratch/" chk=000079269-Freq.chk nprocshared=8 mem=31GB #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 000079269 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000125 0.000046 0.090893 0.024421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.319195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.1143142460 252 572 252 76 76 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 0 240.2388999999999 AuxInfo=1/0/N:13,17,18,11,15,16,9,7,5,4,6,8,10,12,14,2,3,1/CRV:15.3,17.2/rA:50SNN2CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2s3;s2;s3;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.724276 0.000000 2.897276 2.355409 0.000000 6.769603 8.754398 8.503998 0.000000 7.971325 10.051908 9.920800 1.545300 0.000000 5.391816 7.524162 7.414074 1.545439 2.581780 0.000000 9.325776 11.302352 11.065547 2.582153 1.545587 3.965145 0.000000 4.247142 6.237636 5.961065 2.580540 3.964035 1.545726 5.162690 0.000000 10.553290 12.603519 12.459188 3.965731 2.583114 5.164891 1.545299 6.510314 0.000000 2.820461 5.057720 4.992020 3.961876 5.158769 2.576996 6.506825 1.548351 7.741876 0.000000 11.894061 13.864530 13.635074 5.164954 3.966673 6.511868 2.582807 7.745481 1.546042 9.073723 0.000000 1.909287 3.827209 3.495049 5.137846 6.485648 3.941388 7.719995 2.557308 9.052390 1.537045 10.302783 0.000000 13.129231 15.160633 15.007105 6.506814 5.159899 7.741666 3.961362 9.071631 2.576794 10.318640 1.544033 11.620462 0.000000 1.924640 1.384839 1.294782 8.039574 9.383858 6.826649 10.618985 5.464673 11.953035 4.305662 13.200299 2.922229 14.521437 0.000000 4.158913 1.473677 2.882392 9.997659 11.339720 8.848047 12.527257 7.506822 13.866421 6.434860 15.076310 5.125183 16.406008 2.504076 0.000000 3.304465 3.726004 1.467181 8.248044 9.660925 7.233937 10.756716 5.803528 12.152196 4.972446 13.292895 3.574946 14.668927 2.444217 4.338549 0.000000 4.976880 2.523158 3.405932 9.941612 11.342017 8.972028 12.395906 7.575662 13.790416 6.767134 14.895234 5.424960 16.276727 3.294688 1.544847 4.786826 0.000000 4.348280 4.702759 2.483403 7.980133 9.462365 7.218746 10.381806 5.735918 11.844620 5.300761 12.852568 3.940478 14.291083 3.511676 5.161508 1.544740 5.162456 0.000000 6.972176 8.670021 8.521481 1.110289 2.180091 2.180267 2.810900 2.810224 4.254355 4.251644 5.284068 5.256619 6.688847 8.058488 9.823522 8.391725 9.613230 8.026396 0.000000 6.964634 8.994092 8.448018 1.110222 2.179869 2.180301 2.810376 2.807325 4.251862 4.250880 5.280917 5.254458 6.683574 8.143555 10.205556 8.020144 10.123193 7.612855 1.776185 0.000000 8.029544 10.020103 10.148225 2.180574 1.110207 2.810914 2.180170 4.253913 2.813016 5.276824 4.256008 6.667859 5.280186 9.486212 11.314065 10.032675 11.340991 9.943689 2.536059 3.095792 0.000000 8.022484 10.301168 10.085961 2.180172 1.110266 2.810577 2.179847 4.251440 2.810000 5.275719 4.252646 6.665565 5.274207 9.557961 11.646644 9.723376 11.775640 9.612302 3.095711 2.535174 1.775901 0.000000 5.467636 7.854438 7.634693 2.180071 2.809440 1.109984 4.252147 2.180188 5.281171 2.804130 6.689307 4.231677 7.817516 7.064757 9.238576 7.318495 9.514799 7.415784 3.095592 2.536314 3.132476 2.581076 0.000000 5.474738 7.478090 7.712371 2.180245 2.812141 1.109940 4.254232 2.180811 5.285864 2.802787 6.693956 4.231095 7.824744 6.963307 8.811434 7.720432 8.966631 7.835875 2.534407 3.095698 2.584430 3.136517 1.776265 0.000000 9.466379 11.486572 11.020102 2.808903 2.180096 4.251531 1.110323 5.277575 2.179832 6.684900 2.810101 7.795867 4.248372 10.695559 12.691152 10.580662 12.539062 10.099646 3.131584 2.579774 3.095560 2.536150 4.444662 4.787104 0.000000 9.474889 11.238175 11.080534 2.811836 2.180165 4.253689 1.110373 5.282481 2.180145 6.688195 2.812109 7.800822 4.252076 10.634584 12.389855 10.869036 12.135357 10.419424 2.583487 3.135596 2.534546 3.095420 4.787194 4.446260 1.776045 0.000000 4.562195 6.117875 5.983973 2.809020 4.252479 2.180563 5.281138 1.109982 6.690783 2.184743 7.825932 2.786316 9.203863 5.491070 7.272406 6.003446 7.138184 5.796985 2.581468 3.129670 4.448006 4.786384 3.095630 2.536381 5.455817 5.164951 0.000000 4.552114 6.572168 5.883519 2.810192 4.251044 2.180163 5.280612 1.109894 6.687660 2.184926 7.823042 2.786801 9.198402 5.618701 7.784462 5.476847 7.816507 5.216237 3.136635 2.579661 4.787269 4.441733 2.533432 3.095739 5.159430 5.463018 1.777617 0.000000 10.591870 12.803049 12.590713 4.253858 2.812734 5.283291 2.181038 6.689202 1.110366 7.820313 2.179406 9.181993 2.800864 12.089953 14.118320 12.201410 14.148965 11.964147 4.788891 4.444523 3.137443 2.582536 5.163610 5.465911 2.536546 3.096425 7.042213 6.810256 0.000000 10.601588 12.582690 12.645454 4.257307 2.814499 5.286992 2.181458 6.694866 1.110298 7.825169 2.179833 9.188106 2.804229 12.038001 13.850049 12.454023 13.794219 12.236759 4.451106 4.789706 2.587797 3.135327 5.463280 5.172224 3.096457 2.536465 6.820993 7.044597 1.775907 0.000000 2.963380 5.536698 5.312389 4.250634 5.277925 2.807904 6.686490 2.182551 7.821280 1.108503 9.202808 2.175398 10.376920 4.673085 6.961259 5.092428 7.470503 5.563178 4.786379 4.443990 5.457059 5.159007 2.577933 3.130066 6.809709 7.040172 3.098395 2.536549 7.741536 7.947122 0.000000 2.976194 4.986795 5.422519 4.252614 5.281410 2.810355 6.689596 2.185087 7.826326 1.107888 9.207904 2.174425 10.384155 4.517139 6.381644 5.654605 6.756431 6.111703 4.445316 4.787293 5.163854 5.460580 3.133675 2.579429 7.039878 6.814297 2.540377 3.100062 7.948538 7.751647 1.778462 0.000000 12.010970 13.812085 13.647285 5.283011 4.253183 6.690832 2.810312 7.825522 2.178441 9.204207 1.109321 10.363274 2.182096 13.212728 14.962275 13.384051 14.679225 12.883299 5.166384 5.460727 4.446574 4.785743 7.040756 6.816741 3.132950 2.582906 7.747835 7.947195 3.093326 2.532526 9.462347 9.298286 0.000000 11.998905 14.009170 13.592371 5.276513 4.249371 6.684690 2.806655 7.816852 2.178039 9.196628 1.109319 10.353982 2.182054 13.256098 15.206765 13.145166 15.008558 12.620141 5.455832 5.156534 4.785326 4.441551 6.808228 7.039325 2.576765 3.130435 7.939058 7.736178 2.533811 3.093318 9.287327 9.459848 1.774707 0.000000 2.484867 4.319637 3.327186 5.292613 6.698741 4.260979 7.835834 2.820284 9.215875 2.191482 10.398057 1.102992 11.755462 3.166045 5.493033 2.985025 5.732624 3.120599 5.474171 5.174565 7.051053 6.820459 4.451142 4.792744 7.754336 7.961179 3.144965 2.594910 9.304410 9.479232 2.539580 3.100068 10.492778 10.331085 0.000000 2.475908 3.557414 3.490153 5.316430 6.720195 4.278374 7.860918 2.843406 9.240080 2.195349 10.425086 1.103345 11.782413 2.908546 4.710608 3.868490 4.744964 4.032342 5.201414 5.499772 6.840174 7.069050 4.808391 4.460369 7.983484 7.784859 2.620157 3.177426 9.496676 9.332132 3.103213 2.529726 10.367749 10.511929 1.797201 0.000000 13.208192 15.182456 15.200052 6.725812 5.318591 7.863231 4.284458 9.243298 2.842456 10.421057 2.198147 11.765310 1.106528 14.630422 16.430585 14.957205 16.316716 14.652959 6.851089 7.072689 5.204645 5.493784 7.981685 7.789065 4.813323 4.476353 9.336016 9.497829 3.160543 2.616855 10.512305 10.368484 2.549438 3.108479 12.000794 11.892694 0.000000 13.199814 15.365373 15.152411 6.722605 5.318040 7.860521 4.283517 9.238035 2.844508 10.416886 2.197983 11.759299 1.106536 14.672076 16.656990 14.744365 16.617110 14.422051 7.074651 6.840587 5.501571 5.197984 7.779036 7.988637 4.469883 4.815776 9.498020 9.322689 2.615483 3.168806 10.356944 10.517304 3.108340 2.547027 11.860788 12.021313 1.785498 0.000000 14.063218 16.045983 15.838996 7.361893 6.100162 8.672291 4.781539 9.941606 3.540565 11.244497 2.204995 12.498490 1.105674 15.397359 17.259392 15.481031 17.065529 15.024123 7.467111 7.462445 6.269587 6.264640 8.788089 8.794479 4.937583 4.940561 10.020429 10.015784 3.818558 3.820016 11.335048 11.341707 2.529862 2.531822 12.594310 12.622383 1.787338 1.787322 0.000000 2.667983 1.019531 3.235384 8.465533 9.678119 7.186338 10.971025 6.028871 12.209630 4.796150 13.507480 3.805231 14.753979 2.058509 2.174773 4.502277 3.102598 5.469723 8.373868 8.824497 9.543282 9.940455 7.536015 7.000243 11.248002 10.901271 5.899239 6.525377 12.418570 12.107514 5.306048 4.511070 13.450582 13.727492 4.522897 3.521278 14.709129 14.966802 15.663733 0.000000 4.755539 2.095688 3.901150 10.669785 11.947955 9.470331 13.175322 8.215235 14.464363 7.073852 15.707746 5.888706 16.996199 3.353616 1.106334 5.340449 2.194172 6.247136 10.487758 10.962865 11.833570 12.255977 9.856337 9.322011 13.411203 13.029294 7.976923 8.595030 14.719694 14.374614 7.582456 6.871599 15.585312 15.900117 6.376904 5.482413 16.958684 17.252473 17.871659 2.390125 0.000000 4.449521 2.089297 2.624112 10.540223 11.910708 9.383464 13.099212 7.998350 14.458901 6.903697 15.666939 5.513772 17.012518 2.656478 1.104583 3.954488 2.175646 4.859592 10.432868 10.654001 11.961324 12.154015 9.691080 9.444077 13.188340 13.014262 7.855133 8.150326 14.659689 14.505206 7.315198 6.983057 15.595970 15.735554 5.698309 5.242458 17.090366 17.220699 17.863720 2.971312 1.790763 0.000000 4.080505 4.289088 2.090550 9.252192 10.639133 8.223277 11.740742 6.832585 13.118458 5.954663 14.261667 4.610716 15.624779 3.141397 4.695552 1.108644 5.270915 2.167372 9.443524 8.983655 11.031897 10.640290 8.226187 8.722720 11.528099 11.893896 7.087054 6.465787 13.118853 13.443152 5.956492 6.625164 14.388125 14.081531 4.016168 4.953847 15.935648 15.659568 16.438447 5.135400 5.635323 4.066132 0.000000 2.749657 3.992848 2.148745 7.578366 8.922692 6.489824 10.079684 5.156394 11.421298 4.242555 12.612842 3.028070 13.943842 2.617534 4.903842 1.112727 5.494441 2.196289 7.844360 7.359100 9.300593 8.894566 6.452463 6.997730 9.913834 10.282838 5.537501 4.829396 11.398889 11.723022 4.183258 4.983555 12.775759 12.475125 2.397834 3.619687 14.229919 13.961055 14.788446 4.579685 5.825523 4.640797 1.785756 0.000000 5.114460 2.816964 4.090900 9.567224 10.921396 8.639049 11.952174 7.320839 13.316102 6.589738 14.407539 5.395102 15.767146 3.720368 2.202475 5.461554 1.105348 5.771235 9.156278 9.845541 10.839435 11.426898 9.270164 8.530978 12.173117 11.626899 6.774269 7.685333 13.733595 13.253601 7.396771 6.443942 14.138936 14.585347 5.860788 4.578386 15.750785 16.156814 16.550004 3.054827 2.558429 3.104522 6.085945 6.041813 0.000000 4.802993 2.784185 2.873406 9.426404 10.882623 8.540788 11.875252 7.075162 13.315304 6.395441 14.372098 4.971856 15.791987 3.077684 2.179261 4.094088 1.103102 4.225543 9.103498 9.504771 10.980308 11.314466 9.085372 8.660765 11.934538 11.622023 6.637287 7.183733 13.670196 13.399879 7.104581 6.550977 14.163798 14.415133 5.103744 4.287420 15.899464 16.126614 16.551072 3.503845 3.101141 2.506076 4.643317 4.883685 1.795974 0.000000 6.015309 3.468933 4.205707 10.996029 12.406939 10.059251 13.428939 8.652809 14.834792 7.867944 15.910712 6.507694 17.304126 4.259572 2.190565 5.531908 1.106087 5.845522 10.635249 11.158200 12.408136 12.858442 10.611667 10.056609 13.559029 13.136415 8.188337 8.862152 15.214148 14.840464 8.561460 7.860854 15.664778 16.014633 6.759375 5.828169 17.345284 17.665384 18.074050 4.056392 2.537501 2.515139 5.864782 6.342141 1.791524 1.791775 0.000000 5.087835 4.870138 2.712394 8.826436 10.337528 8.120121 11.203067 6.604774 12.693658 6.200229 13.653594 4.772116 15.118886 3.886260 5.010014 2.187735 4.805088 1.104250 8.772559 8.470225 10.800075 10.555251 8.397091 8.697927 10.921862 11.162720 6.529554 6.124498 12.870968 13.077378 6.555771 6.936331 13.620935 13.418179 4.065868 4.666922 15.477004 15.298921 15.820731 5.733496 6.106962 4.625289 2.523516 3.111442 5.509368 3.805043 5.317692 0.000000 4.137631 4.663967 2.794269 7.041086 8.551424 6.357781 9.431627 4.849670 10.916459 4.596110 11.901672 3.289985 13.357201 3.523225 5.256830 2.199282 5.094115 1.105238 7.012243 6.701263 9.022713 8.782500 6.666884 6.975404 9.177997 9.412120 4.804370 4.346019 11.097857 11.293665 5.012020 5.415356 11.886558 11.696041 2.482870 3.241614 13.702100 13.537389 14.078420 5.295471 6.336832 5.184811 3.097466 2.555832 5.506345 4.132497 5.881948 1.786172 0.000000 5.026203 5.705428 3.438986 8.117135 9.559739 7.443392 10.418475 6.044470 11.861417 5.729711 12.825398 4.536865 14.253700 4.444377 6.206327 2.193149 6.256690 1.105982 8.258421 7.616486 10.142887 9.626786 7.531104 8.176051 10.030922 10.531079 6.229596 5.356136 11.914841 12.340239 5.840108 6.651243 12.917411 12.507223 3.558727 4.793385 14.688904 14.328533 14.962546 6.449369 7.279011 5.832110 2.492418 2.541996 6.876953 5.315138 6.907647 1.793416 1.794443 0.000000 C15H32N2S 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 0 240.2388999999999 AuxInfo=1/0/N:13,17,18,11,15,16,9,7,5,4,6,8,10,12,14,2,3,1/CRV:15.3,17.2/rA:50SNN2CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2s3;s2;s3;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8470666 0.0661731 0.0651292 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= 15576 NPrTT= 75164 LenC2= 11269 LenP2D= 33682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.31D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 231 231 231 231 231 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1096.77470795960 -1096.71315354723 0.061554412369 -1097.06787109821 -0.354717550978 -1095.82049860525 1.247372492961 -1097.18873597558 -1.368237370331 -1097.28756304143 -0.098827065851 -1097.29317942913 -0.005616387700 -1097.29557961676 -0.002400187632 -1097.29562982976 -0.000050213002 -1097.29563112136 -0.000001291600 -1097.29567238849 -0.000041267128 -1097.29567259668 -0.000000208185 -1097.29567256655 0.000000030127 -1097.29567264982 -0.000000083266 -1097.29567265861 -0.000000008791 -1097.29567265922 -0.000000000613 -1097.29567265919 0.000000000026 -1097.29567265923 -0.000000000040 -1097.29567266 18 1.092313050390e+03 -5.276714783507e+03 1.732991746212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429511. IVT= 213118 IEndB= 213118 NGot= 4160749568 MDV= 3652417070 LenX= 3652417070 LenY= 3652353125 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160748812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516230994. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.37D+02 7.68D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 5.69D+01 1.72D+00. 150 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.05D-01 3.29D-02. 148 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.39D-05 6.06D-04. 58 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 7.72D-10 1.99D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.97D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 659 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.324 3.599 186.881 -11.032 4.582 164.954 334.863 -4.530 336.560 -23.093 18.387 283.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2283.700S 2017-06-13T08:03:47.000+02:00 -88.06875 -14.01289 -13.96865 -9.97842 -9.92656 -9.92095 -9.91304 -9.89707 -9.89286 -9.88844 -9.88628 -9.88567 -9.88482 -9.88391 -9.88324 -9.87843 -9.87737 -9.87705 -7.66951 -5.69255 -5.68837 -5.67873 -0.87108 -0.79988 -0.73647 -0.72265 -0.70347 -0.68718 -0.67148 -0.66187 -0.64152 -0.60780 -0.57783 -0.56315 -0.55316 -0.53032 -0.51835 -0.50948 -0.50674 -0.49652 -0.44112 -0.43256 -0.42702 -0.41865 -0.39984 -0.39486 -0.38410 -0.37962 -0.37596 -0.37335 -0.37054 -0.36672 -0.34889 -0.34681 -0.34394 -0.33748 -0.32352 -0.32198 -0.31899 -0.31518 -0.30914 -0.30030 -0.29801 -0.29725 -0.29366 -0.28672 -0.28374 -0.28024 -0.27566 -0.27328 -0.26987 -0.26964 -0.25249 -0.19403 -0.18680 -0.18081 -0.01628 0.01021 0.03316 0.07390 0.08320 0.08578 0.09016 0.09145 0.09967 0.10952 0.11103 0.11399 0.11764 0.12307 0.13222 0.13529 0.14173 0.14817 0.14959 0.15084 0.15872 0.15971 0.16312 0.16805 0.17086 0.17437 0.17694 0.18016 0.18131 0.18239 0.18318 0.18570 0.18829 0.19417 0.19454 0.19651 0.19908 0.19942 0.20645 0.21174 0.21465 0.22297 0.22901 0.23605 0.23943 0.24298 0.24569 0.24998 0.25787 0.26169 0.26547 0.27453 0.28082 0.28352 0.28859 0.29481 0.30181 0.30369 0.30669 0.30975 0.31117 0.31928 0.32169 0.32363 0.32600 0.33192 0.34187 0.34669 0.36171 0.37346 0.37909 0.38132 0.39064 0.39932 0.41069 0.41952 0.42759 0.42868 0.43761 0.44613 0.45612 0.47513 0.47670 0.48961 0.49784 0.50645 0.51394 0.52279 0.52568 0.53636 0.54906 0.55138 0.57822 0.59139 0.60466 0.62748 0.64654 0.64990 0.66538 0.71402 0.72557 0.73953 0.77934 0.80021 0.82480 0.84126 0.84822 0.87226 0.87558 0.90945 0.91568 0.92287 0.94857 0.95232 0.96609 0.97328 0.98233 0.98833 0.99845 1.00582 1.01966 1.02434 1.02843 1.04386 1.05485 1.07377 1.08440 1.08582 1.08834 1.09361 1.09900 1.11566 1.11719 1.12090 1.13409 1.13599 1.13851 1.15749 1.16521 1.17158 1.17394 1.17971 1.19244 1.22139 1.24838 1.25842 1.29192 1.30450 1.34368 1.38209 1.44520 1.46358 1.48845 1.55474 5.16470 5.17996 5.26908 7.47148 22.43603 22.48762 22.51917 22.53616 22.54497 22.57299 22.60099 22.62756 22.63284 22.64194 22.65074 22.66876 22.68135 22.68862 22.69361 31.48819 31.55440 191.72043 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 S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.093255 -0.305276 -0.008603 -0.382968 -0.381727 -0.380258 -0.372558 -0.370326 -0.353387 -0.335903 -0.356545 -0.662750 -0.696440 -0.184135 -0.352902 -0.387707 -0.652892 -0.670035 0.192920 0.193259 0.192542 0.192603 0.194976 0.194322 0.189539 0.189524 0.192146 0.193402 0.187780 0.187969 0.209959 0.211633 0.194770 0.194803 0.255928 0.260880 0.209673 0.209791 0.215165 0.315305 0.204861 0.240647 0.219939 0.203255 0.201766 0.253495 0.209229 0.227629 0.215673 0.205775 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 S N N C C C C C C C C C C C C C C C 0.093255 0.010029 -0.008603 0.003210 0.003418 0.009040 0.006504 0.015222 0.022361 0.085689 0.033028 -0.145942 -0.061811 -0.184135 0.092605 0.035488 0.011598 -0.020957 0.00000 4.58961776e-01 -3.53917872e-01 4.77791603e-01 2.63323540e+02 3.59905451e+00 1.86881326e+02 -1.10321898e+01 4.58197499e+00 1.64953530e+02 -4.5550 -0.0023 0.0002 0.0015 4.1161 5.8420 15.1039 22.0360 27.8251 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 14.8937 21.9987 27.6647 32.8031 48.6007 50.7299 61.2999 67.2901 81.1281 88.9874 97.8152 111.9463 113.9229 126.2983 146.0709 148.5777 152.4994 154.0096 176.5892 199.4327 219.3801 230.8061 255.3499 260.6593 275.6202 319.2085 355.3869 392.8486 415.5230 451.1612 466.2104 472.3348 478.0198 492.1887 598.6730 663.8690 698.9324 720.8223 724.5792 734.4811 752.6356 784.7098 794.8847 803.3965 836.6168 857.9256 887.3452 897.3335 901.4949 959.0318 983.7995 994.8976 1006.2053 1013.9392 1025.0671 1052.6791 1057.0256 1061.3836 1066.7931 1076.5033 1080.1857 1082.1611 1085.8390 1091.5989 1121.0138 1135.2018 1157.1672 1182.3863 1202.3725 1207.0027 1228.1571 1235.4765 1237.2027 1259.6772 1264.6451 1267.8277 1277.6712 1284.9502 1286.3781 1290.1958 1295.7695 1296.8655 1298.1168 1319.5773 1337.1243 1341.1240 1350.3632 1354.5686 1354.6949 1355.6359 1378.8977 1382.2907 1389.2416 1442.6258 1453.9724 1460.0069 1460.2756 1460.5612 1463.0847 1464.7571 1465.4157 1469.2214 1469.8819 1475.4855 1476.4051 1477.0104 1481.3648 1486.3653 1486.8114 1489.0210 1490.3373 1686.0101 2932.3405 2949.5681 2950.0897 2952.4826 2954.4613 2958.4653 2964.0913 2968.0625 2971.6235 2979.8544 2981.5602 2982.4545 2982.7704 2987.9078 2995.0177 2997.0946 3001.2655 3004.1694 3016.4806 3019.0853 3028.2082 3038.1466 3045.8445 3060.4643 3068.1558 3070.3022 3078.5413 3079.6070 3088.2419 3095.1367 3101.8116 3579.0383 3.8760 4.0991 3.4307 1.7899 3.1521 2.3730 2.5044 2.2581 2.1867 3.5637 2.2852 2.7569 3.6285 1.9283 3.0890 2.5326 3.2010 2.1643 1.5737 2.1159 2.6184 1.1225 1.8026 1.7256 2.3961 3.6404 4.4943 3.1463 2.8657 3.4344 3.4333 1.3283 2.9358 3.0846 7.6586 2.6315 6.2597 1.0599 1.0721 1.0876 1.1185 1.1724 1.2941 1.1259 1.2180 2.9189 1.8912 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