Gaussian 09 GINC-KIMIK2063 CBGUSER 000230009 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.18609999999984 0 1 AuxInfo=1/0/N:16,14,12,10,8,7,9,11,13,15,21,18,19,20,17,6,5,3,4,2,1/CRV:11.2,12.3,13.3,14.3,15.3,16.1,20.1,21.1/rA:47O1O1NNNN1CCCCCCCCCCC3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s3s13;s14;s1s3s4;s4;s18;s2s5s19;s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s3;s4;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12786.inp" -scrdir="/scratch/" chk=000230009.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000230009 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 18 18 19 19 17 20 15 17 43 17 18 44 20 46 47 21 8 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 38 39 40 41 42 19 45 20 21 1.2142 1.2235 1.4895 1.3979 1.0179 1.4524 1.3905 1.0225 1.3904 1.0037 1.0095 1.1587 1.5347 1.5345 1.1072 1.1071 1.5347 1.1072 1.1073 1.5351 1.1075 1.1075 1.5345 1.1071 1.1071 1.5331 1.1062 1.1079 1.5353 1.107 1.107 1.5335 1.1089 1.1102 1.527 1.1076 1.1076 1.1142 1.1184 1.0959 1.0958 1.096 1.3699 1.1163 1.4903 1.4153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 17 17 17 18 20 20 46 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 3 3 3 13 13 38 14 14 14 40 40 41 1 1 3 4 4 19 18 18 20 2 2 5 3 3 3 4 4 4 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 43 43 18 44 44 46 47 47 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 13 38 39 38 39 39 40 41 42 41 42 42 3 4 4 19 45 45 20 21 21 5 19 19 118.0632 115.2317 120.8045 120.1445 120.5191 119.2279 124.2058 119.0837 116.708 111.3563 109.7842 109.7725 109.9616 109.9971 105.8204 111.423 109.9323 109.9331 109.8209 109.8183 105.7579 111.4142 109.7967 109.8348 109.9527 109.9905 105.6941 111.4048 109.9063 109.908 109.8313 109.839 105.7991 111.2515 109.5469 109.6892 110.3497 109.953 105.9098 111.4843 109.9927 109.9864 109.7616 109.7564 105.6973 112.932 110.2749 109.6635 110.1475 108.6038 104.894 111.6983 109.8723 109.8772 109.6922 109.6975 105.8348 112.8155 106.9943 108.8234 111.2177 109.9487 106.8116 111.6397 111.1847 111.6325 107.3984 107.3639 107.3888 125.3553 120.1538 114.3696 123.1894 116.5036 120.3045 116.9305 123.0309 120.0383 119.764 122.2672 117.9687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 6 6 21 21 19 19 3 3 -1 -2 179.3942 estimate D2E/DX2|estimate D2E/DX2 179.9359 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 17 17 17 43 43 43 15 15 43 43 18 18 44 44 17 17 44 44 46 46 47 47 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 4 4 45 45 18 18 21 21 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 13 38 39 13 38 39 1 4 1 4 1 3 1 3 19 45 19 45 2 19 2 19 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 3 38 39 3 38 39 3 38 39 40 41 42 40 41 42 40 41 42 20 21 20 21 2 5 2 5 -93.1815 144.1941 29.1255 60.0435 -62.5809 -177.6495 -13.8362 170.1875 -165.5131 18.5106 0.3465 176.5516 -175.8386 0.3665 -178.7334 1.8447 -2.4992 178.0788 -179.5825 0.4398 -0.1696 179.8527 -179.9851 58.027 -58.0 57.9955 -63.9923 179.9806 -57.9289 -179.9167 64.0562 -179.9729 -57.9174 57.8974 -58.0563 63.9993 179.8141 58.1008 -179.8436 -64.0288 179.9905 58.0196 -58.0277 -57.9573 -179.9282 64.0245 57.939 -64.0319 179.9208 -179.9778 -57.7004 58.1484 58.0568 -179.6658 -63.817 -57.9381 64.3393 -179.812 179.9973 58.0017 -58.018 -57.9884 -179.9841 63.9962 57.9756 -64.0201 179.9602 -178.3338 57.9563 -57.0666 59.8544 -63.8556 -178.8785 -56.6133 179.6767 64.6538 179.9822 58.0138 -58.0391 -57.8887 -179.8572 64.0899 57.8648 -64.1036 179.8434 -72.5665 47.6629 165.7604 51.2136 171.443 -70.4595 165.5679 -74.2027 43.8948 60.0953 -179.9867 -60.0857 -177.8327 -57.9147 61.9864 -61.9867 57.9314 177.8324 -179.0696 0.7136 0.3313 -179.8855 1.3951 -178.6278 -178.395 1.5822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 15931 NPrTT= 79920 LenC2= 11088 LenP2D= 33815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.30D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00135 0.00239 0.00289 0.00301 0.00306 0.00309 0.00311 0.00325 0.00383 0.00409 0.00563 0.00861 0.00941 0.01363 0.01607 0.01738 0.01810 0.01827 0.01882 0.02318 0.02496 0.03350 0.03398 0.03411 0.03412 0.03413 0.03418 0.03457 0.03483 0.04549 0.04749 0.04762 0.04766 0.04769 0.04772 0.04774 0.04798 0.04822 0.05034 0.05272 0.05484 0.05557 0.06502 0.08333 0.08401 0.08411 0.08425 0.08430 0.08431 0.08435 0.08489 0.08967 0.09360 0.11825 0.12204 0.12255 0.12276 0.12281 0.12282 0.12287 0.12313 0.12563 0.15040 0.15857 0.15935 0.15987 0.15998 0.16007 0.16014 0.16071 0.20076 0.21129 0.21742 0.21806 0.21896 0.21900 0.21909 0.21910 0.21921 0.21979 0.22167 0.23015 0.24289 0.24433 0.24906 0.25089 0.25559 0.26013 0.28842 0.28950 0.28959 0.28996 0.29003 0.29045 0.29120 0.29591 0.30879 0.31510 0.32095 0.32150 0.32559 0.32684 0.32763 0.32841 0.32849 0.32855 0.32865 0.32881 0.32890 0.32895 0.32902 0.32907 0.32916 0.32918 0.32923 0.32984 0.33232 0.33453 0.34097 0.34132 0.34215 0.37001 0.43097 0.43848 0.44300 0.45284 0.45901 0.46358 0.47043 0.47224 0.51162 0.79554 0.95424 1.20635 RFO step: Lambda=-1.38924364D-08. 1 2 3 0.01508234 0.00011900 0.00000001 0.00007606 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.38085 2.39678 2.79124 2.61028 1.92952 2.71722 2.59597 1.93849 2.61490 1.92677 1.92517 2.27132 2.91971 2.92062 2.09828 2.09827 2.92105 2.09793 2.09792 2.92035 2.09752 2.09725 2.91976 2.09822 2.09834 2.91985 2.09842 2.09966 2.92185 2.09816 2.09815 2.92122 2.09231 2.09571 2.91757 2.09628 2.09639 2.09137 2.08512 2.09099 2.08933 2.09097 2.61613 2.07114 2.84484 2.69786 2.11097 2.06403 2.10418 2.12599 2.08920 2.06784 2.13854 2.05864 2.08600 1.97644 1.90691 1.90619 1.90859 1.90708 1.85466 1.97794 1.90792 1.90684 1.90691 1.90627 1.85386 1.97807 1.90797 1.90739 1.90662 1.90554 1.85414 1.97799 1.90655 1.90761 1.90683 1.90682 1.85393 1.97012 1.89709 1.90550 1.91533 1.91131 1.86127 1.97778 1.90893 1.90831 1.90563 1.90535 1.85373 1.99262 1.92096 1.90806 1.89840 1.87875 1.86003 1.97221 1.90453 1.90500 1.91209 1.91212 1.85414 1.98284 1.88425 1.86360 1.92452 1.91668 1.88879 1.93724 1.94668 1.93681 1.88118 1.87783 1.88130 2.18269 2.12389 1.97657 2.17441 2.02714 2.08164 2.05808 2.10572 2.11939 2.13850 2.12725 2.01744 3.13687 3.14131 -1.62336 2.51970 0.49219 1.42264 -0.71749 -2.74500 -0.02454 3.12683 -3.06834 0.08303 0.03248 -3.11852 -3.09035 0.04183 -3.13126 0.01076 -0.00821 3.13381 -3.13894 0.00323 -0.00049 -3.14150 -3.13101 1.02071 -1.00115 1.02030 -1.11117 -3.13303 -1.00159 -3.13306 1.12827 -3.13950 -1.00827 1.01427 -1.00856 1.12267 -3.13798 1.01477 -3.13719 -1.11465 -3.14091 1.01187 -1.00974 -1.00888 -3.13928 1.12229 1.01210 -1.11831 -3.13992 -3.12457 -0.99539 1.02857 1.02664 -3.12737 -1.10341 -0.99411 1.13506 -3.12417 -3.13539 1.01734 -1.00574 -1.00513 -3.13559 1.12451 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0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00025 0.00005 0.00028 -0.00011 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00009 -0.00008 -0.00029 0.00024 -0.00004 0.00008 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00015 0.00073 -0.00068 -0.00028 0.00049 -0.00011 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00025 -0.00018 -0.00007 0.00008 0.00000 -0.00008 -0.00010 0.00005 0.00006 0.00001 -0.00006 0.00005 -0.00013 -0.00005 -0.01580 -0.01587 -0.01575 -0.01333 -0.01340 -0.01328 -0.00089 -0.00092 -0.00340 -0.00344 -0.00246 -0.00242 -0.00364 -0.00360 -0.00118 -0.00107 -0.00002 0.00009 -0.00005 -0.00037 0.00012 -0.00020 -0.00052 -0.00055 -0.00054 -0.00053 -0.00055 -0.00054 -0.00050 -0.00052 -0.00051 -0.00066 -0.00068 -0.00067 -0.00063 -0.00065 -0.00064 -0.00065 -0.00067 -0.00066 -0.00061 -0.00060 -0.00058 -0.00057 -0.00056 -0.00054 -0.00059 -0.00058 -0.00055 -0.00101 -0.00080 -0.00094 -0.00100 -0.00079 -0.00093 -0.00097 -0.00076 -0.00089 -0.00028 -0.00031 -0.00030 -0.00028 -0.00030 -0.00029 -0.00031 -0.00033 -0.00032 0.00030 -0.00002 0.00009 0.00039 0.00006 0.00018 0.00031 -0.00001 0.00011 -0.00029 -0.00028 -0.00027 -0.00025 -0.00024 -0.00023 -0.00027 -0.00026 -0.00025 -0.00089 -0.00026 -0.00026 -0.00074 -0.00011 -0.00011 -0.00055 0.00008 0.00008 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00007 -0.00006 -0.00006 -0.00025 -0.00037 -0.00036 -0.00048 -0.00061 -0.00029 -0.00049 -0.00017 2.38085 2.39680 2.79104 2.61032 1.92952 2.71719 2.59596 1.93849 2.61486 1.92675 1.92514 2.27132 2.91973 2.92062 2.09827 2.09826 2.92105 2.09793 2.09791 2.92038 2.09751 2.09724 2.91978 2.09821 2.09834 2.91996 2.09849 2.09964 2.92184 2.09815 2.09814 2.92120 2.09234 2.09570 2.91759 2.09628 2.09638 2.09151 2.08508 2.09097 2.08932 2.09095 2.61613 2.07118 2.84481 2.69783 2.11162 2.06371 2.10404 2.12592 2.08925 2.06788 2.13849 2.05865 2.08604 1.97646 1.90693 1.90616 1.90858 1.90711 1.85464 1.97794 1.90795 1.90682 1.90691 1.90627 1.85385 1.97809 1.90797 1.90743 1.90660 1.90552 1.85414 1.97801 1.90656 1.90761 1.90680 1.90684 1.85391 1.97016 1.89684 1.90555 1.91561 1.91120 1.86124 1.97779 1.90896 1.90829 1.90563 1.90534 1.85372 1.99271 1.92088 1.90778 1.89864 1.87870 1.86011 1.97222 1.90454 1.90499 1.91207 1.91213 1.85413 1.98269 1.88498 1.86291 1.92424 1.91717 1.88868 1.93724 1.94669 1.93682 1.88117 1.87782 1.88130 2.18294 2.12371 1.97649 2.17448 2.02714 2.08156 2.05797 2.10577 2.11944 2.13852 2.12718 2.01749 3.13674 3.14126 -1.63916 2.50383 0.47644 1.40931 -0.73089 -2.75828 -0.02542 3.12591 -3.07174 0.07959 0.03002 -3.12095 -3.09399 0.03823 -3.13244 0.00968 -0.00823 3.13390 -3.13899 0.00287 -0.00036 3.14149 -3.13153 1.02016 -1.00168 1.01977 -1.11172 -3.13357 -1.00209 -3.13358 1.12775 -3.14016 -1.00895 1.01360 -1.00919 1.12202 -3.13862 1.01412 -3.13786 -1.11531 -3.14152 1.01127 -1.01031 -1.00945 -3.13984 1.12176 1.01151 -1.11889 -3.14047 -3.12558 -0.99619 1.02763 1.02563 -3.12816 -1.10434 -0.99509 1.13431 -3.12506 -3.13567 1.01704 -1.00604 -1.00541 -3.13589 1.12421 1.01588 -1.11459 -3.13768 -3.10170 1.04068 -0.99659 1.06269 -1.07811 -3.11539 -0.97490 -3.11571 1.13021 3.14141 1.00966 -1.00962 -1.00944 -3.14119 1.12271 1.01014 -1.12161 -3.14089 -1.10094 1.01747 3.09730 1.05193 -3.11284 -1.03301 3.06101 -1.10377 0.97607 1.04450 -3.14064 -1.04273 -3.11116 -1.01312 1.08480 -1.08365 1.01440 3.11231 -3.13738 0.00358 0.00367 -3.13856 0.00595 -3.13590 -3.13500 0.00633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.075551 0.015072 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -5.723073e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 18 18 19 19 17 20 15 17 43 17 18 44 20 46 47 21 8 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 38 39 40 41 42 19 45 20 21 1.2599 1.2683 1.4771 1.3813 1.0211 1.4379 1.3737 1.0258 1.3837 1.0196 1.0188 1.2019 1.545 1.5455 1.1104 1.1104 1.5458 1.1102 1.1102 1.5454 1.11 1.1098 1.5451 1.1103 1.1104 1.5451 1.1104 1.1111 1.5462 1.1103 1.1103 1.5458 1.1072 1.109 1.5439 1.1093 1.1094 1.1067 1.1034 1.1065 1.1056 1.1065 1.3844 1.096 1.5054 1.4276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 17 17 17 18 20 20 46 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 3 3 3 13 13 38 14 14 14 40 40 41 1 1 3 4 4 19 18 18 20 2 2 5 3 3 3 4 4 4 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 43 43 18 44 44 46 47 47 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 13 38 39 38 39 39 40 41 42 41 42 42 3 4 4 19 45 45 20 21 21 5 19 19 120.9494 118.2605 120.5604 121.8102 119.7026 118.4787 122.5294 117.9515 119.5189 113.2419 109.2578 109.2169 109.3544 109.2677 106.2642 113.3275 109.3158 109.2541 109.2578 109.2211 106.2184 113.3352 109.3188 109.2856 109.2415 109.1794 106.2346 113.3307 109.2374 109.2981 109.2532 109.2529 106.2223 112.8794 108.6952 109.1772 109.7402 109.5101 106.6427 113.3185 109.3737 109.3381 109.1847 109.1685 106.2108 114.1688 110.0627 109.3241 108.7702 107.6443 106.5721 112.999 109.1216 109.1483 109.5548 109.5564 106.2344 113.6085 107.9597 106.7762 110.267 109.8178 108.2195 110.9956 111.5366 110.9713 107.7835 107.5918 107.7908 125.0589 121.6897 113.249 124.5843 116.1466 119.2691 117.9192 120.6489 121.4319 122.5272 121.8822 115.5906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 6 21 19 3 -1 179.7294 -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 17 17 17 43 43 43 15 15 43 43 18 18 44 44 17 17 44 44 46 46 47 47 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 4 4 45 45 18 18 21 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 13 38 39 13 38 39 1 4 1 4 1 3 1 3 19 45 19 45 2 19 2 19 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 3 38 39 3 38 39 3 38 39 40 41 42 40 41 42 40 41 42 20 21 20 21 2 5 2 -93.0115 144.3681 28.2003 81.5111 -41.1093 -157.2771 -1.406 179.1543 -175.8028 4.7575 1.8609 -178.6782 -177.064 2.3969 -179.4082 0.6163 -0.4706 179.5539 -179.848 0.1851 -0.0279 180.0052 -179.3935 58.4824 -57.3616 58.459 -63.6651 -179.5092 -57.387 -179.511 64.6449 -179.8801 -57.7695 58.1133 -57.7864 64.3242 -179.793 58.1418 -179.7476 -63.8648 -179.9608 57.9759 -57.8537 -57.8044 -179.8678 64.3027 57.989 -64.0744 -179.904 -179.0244 -57.0314 58.9327 58.822 -179.1851 -63.221 -56.9586 65.0344 -179.0015 -179.6444 58.2896 -57.6249 -57.5898 -179.6559 64.4296 58.2234 -63.8427 -179.7572 -177.7315 59.628 -57.1057 60.8654 -61.7751 -178.5088 -55.8759 -178.5164 64.7499 180.0062 57.8651 -57.8316 -57.8224 -179.9635 64.3398 57.8922 -64.2488 -179.9456 -63.0285 58.3112 177.4774 60.3138 -178.3465 -59.1804 175.4144 -63.2458 55.9203 59.8488 -179.9426 -59.7411 -178.2533 -58.0447 62.1568 -62.0845 58.1242 178.3256 -179.7442 0.2266 0.2307 -179.7985 0.3759 -179.657 -179.5947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:16,14,12,10,8,7,9,11,13,15,21,18,19,20,17,6,5,3,4,2,1/CRV:11.2,12.3,13.3,14.3,15.3,16.1,20.1,21.1/rA:47O1O1NNNN1CCCCCCCCCCC3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s3s13;s14;s1s3s4;s4;s18;s2s5s19;s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s3;s4;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.816466 0.000000 2.322264 6.357196 0.000000 2.314233 4.159852 2.395647 0.000000 6.346723 2.262622 7.286701 4.893489 0.000000 5.933455 4.738700 5.618848 3.663240 3.582446 0.000000 7.228324 10.867804 5.558489 7.178522 11.476547 9.144913 0.000000 8.390871 11.868980 6.928505 8.414894 12.491708 10.282865 1.534740 0.000000 5.953470 9.827855 4.553848 6.255846 10.682053 8.710717 1.534548 2.534873 0.000000 9.677468 12.993752 8.037843 9.468353 13.419852 10.951573 2.535985 1.534674 3.900183 0.000000 4.868515 8.957769 3.170635 5.126413 9.808143 7.758995 2.536016 3.900509 1.535066 5.072000 0.000000 10.873420 14.071851 9.388119 10.740089 14.520346 12.184638 3.900606 2.535489 5.070361 1.534472 6.397917 0.000000 3.653405 8.073250 2.518333 4.509620 9.222613 7.675112 3.897804 5.067218 2.532347 6.394797 1.533079 7.602705 0.000000 12.163262 15.246495 10.545425 11.859951 15.535990 13.005386 5.073155 3.901739 6.398638 2.537170 7.609169 1.535257 8.914847 0.000000 2.833312 7.451946 1.489533 3.766156 8.609357 7.096567 5.091900 6.412062 3.911667 7.627759 2.556213 8.932683 1.533549 10.164858 0.000000 13.374601 16.370033 11.877444 13.141130 16.686255 14.281479 6.395506 5.069716 7.604588 3.897290 8.914864 2.534233 10.136934 1.527023 11.458071 0.000000 1.214250 5.019336 1.397900 1.452409 6.151151 5.089321 6.570069 7.825217 5.458686 9.002521 4.260253 10.272998 3.351262 11.480999 2.476283 12.753282 0.000000 2.764882 2.770352 3.682880 1.390544 3.692097 3.509630 8.376620 9.523317 7.401239 10.607846 6.377665 11.809792 5.633789 12.952805 4.933736 14.179359 2.464054 0.000000 4.134542 2.380110 4.822621 2.428084 2.469396 2.573959 9.213965 10.328463 8.378134 11.305993 7.405258 12.490960 6.825742 13.551593 6.171059 14.770471 3.742515 1.369860 0.000000 4.991482 1.223535 6.112687 3.753035 1.390439 3.566257 10.510173 11.551051 9.605394 12.572617 8.701895 13.691261 7.998862 14.784083 7.366932 15.946073 4.893904 2.438583 1.490287 0.000000 5.045784 3.638580 5.123859 2.902641 2.851053 1.158709 9.092596 10.229566 8.472609 11.044451 7.499721 12.262475 7.198142 13.197667 6.578439 14.452425 4.353778 2.448088 1.415286 2.517064 0.000000 7.630047 11.488841 5.786556 7.621729 12.091749 9.617499 1.107247 2.175270 2.177375 2.765863 2.769007 4.193404 4.194482 5.191436 5.211304 6.576976 6.946790 8.896791 9.763917 11.112758 9.605172 0.000000 7.168410 10.461263 5.392970 6.767996 10.871482 8.356476 1.107105 2.175014 2.177722 2.765093 2.769856 4.192701 4.195026 5.190588 5.225942 6.576064 6.371162 7.960748 8.669280 9.996215 8.407900 1.766369 0.000000 8.656013 12.377956 7.311929 8.954848 13.161771 11.099005 2.177150 1.107224 2.767049 2.175666 4.195343 2.765587 5.187228 4.194478 6.586100 5.189053 8.213464 10.057179 10.958007 12.150405 10.967320 2.539331 3.093033 0.000000 8.251452 11.430335 7.004223 8.240190 12.050306 10.026257 2.177187 1.107259 2.766861 2.175658 4.195513 2.765414 5.187061 4.194379 6.597145 5.188735 7.732324 9.239222 9.994905 11.138227 9.935620 3.093304 2.539541 1.765745 0.000000 6.322494 10.437555 5.119169 6.965972 11.459096 9.661203 2.175485 2.764143 1.107545 4.192416 2.177939 5.187540 2.765104 6.579707 4.191669 7.683069 6.002814 8.077341 9.143663 10.319079 9.350684 2.539993 3.093976 2.533549 3.087951 0.000000 5.756130 9.294205 4.669127 6.019727 10.163222 8.407150 2.175937 2.764557 1.107497 4.192780 2.178387 5.187785 2.764727 6.579976 4.208908 7.683165 5.325559 7.032834 7.964204 9.105649 8.116182 3.094084 2.541184 3.088402 2.533801 1.765446 0.000000 9.632002 12.654831 7.923619 9.160281 12.905424 10.301718 2.767889 2.176689 4.195194 1.107129 5.192621 2.175551 6.579703 2.767790 7.717264 4.189547 8.857654 10.281822 10.865908 12.145430 10.487267 3.090120 2.534623 3.093210 2.539614 4.734655 4.393454 0.000000 9.980931 13.517116 8.197061 9.808350 13.949186 11.348739 2.767970 2.176693 4.195413 1.107105 5.192609 2.175631 6.579948 2.767798 7.707952 4.189785 9.280827 11.022912 11.758133 13.080150 11.469722 2.535500 3.089197 2.539598 3.093211 4.393238 4.735153 1.766027 0.000000 4.783010 8.464324 2.873222 4.537386 9.096686 6.814658 2.759455 4.187623 2.171753 5.183797 1.106237 6.574103 2.180279 7.681881 2.815301 9.039519 3.950256 5.824714 6.719294 8.077765 6.656323 3.084422 2.530990 4.729984 4.389046 3.090925 2.538904 5.065612 5.363896 0.000000 5.446687 9.702882 3.555441 5.731755 10.523168 8.313343 2.765915 4.192751 2.174842 5.190212 1.107924 6.579780 2.176482 7.688258 2.784604 9.045475 4.821203 7.048093 8.080906 9.422330 8.115740 2.536303 3.093267 4.391928 4.735083 2.537859 3.094007 5.371610 5.071800 1.767258 0.000000 11.080204 14.504284 9.675590 11.169001 15.101149 12.881446 4.196657 2.768451 5.191656 2.177492 6.583084 1.106961 7.684372 2.175220 9.059571 2.765522 10.572646 12.245081 13.016963 14.201127 12.884967 4.394965 4.735712 2.536293 3.089820 5.069841 5.368452 3.093699 2.540774 6.933363 6.709852 0.000000 10.767205 13.704900 9.445171 10.604816 14.143402 11.969893 4.196553 2.768500 5.191492 2.177442 6.583050 1.107002 7.684161 2.175184 9.067450 2.765268 10.203452 11.582957 12.217621 13.345821 12.019384 4.736286 4.394282 3.090222 2.536125 5.368225 5.069925 2.540441 3.093727 6.705369 6.938992 1.764624 0.000000 3.316335 7.410444 2.719107 4.173400 8.613855 7.328575 4.197930 5.191785 2.769299 6.583490 2.181303 7.687487 1.108865 9.052073 2.180089 10.202037 3.125807 5.137002 6.308364 7.388238 6.773854 4.741200 4.400852 5.370806 5.072274 3.092160 2.538477 6.714195 6.942612 2.550735 3.098682 7.810517 7.608395 0.000000 4.233597 8.807252 3.444990 5.456781 10.114566 8.742339 4.183627 5.174294 2.753199 6.567442 2.174452 7.669800 1.110176 9.035394 2.161143 10.184356 4.185396 6.500061 7.749286 8.845493 8.216879 4.388941 4.729250 5.054294 5.351692 2.520772 3.073754 6.927348 6.700320 3.096316 2.542698 7.590570 7.791575 1.759233 0.000000 12.127453 14.958875 10.458959 11.615722 15.093948 12.463150 5.193532 4.196677 6.583145 2.769050 7.690558 2.177153 9.048855 1.107648 10.232605 2.167620 11.368069 12.687395 13.186818 14.422688 12.735147 5.371788 5.072033 4.736560 4.394813 6.938393 6.710123 2.537410 3.091750 7.603021 7.812342 3.093024 2.539332 9.148003 9.300783 0.000000 12.406853 15.695831 10.668095 12.134017 15.996428 13.342572 5.193878 4.196850 6.583517 2.769313 7.690861 2.177189 9.049293 1.107611 10.225891 2.167661 11.701333 13.295773 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8.213029 9.454000 7.369219 10.444405 6.249563 11.733952 5.695985 12.805745 4.933043 14.111365 2.457033 0.000000 4.209775 2.427325 4.795362 2.441854 2.445531 2.629572 9.069364 10.296614 8.388875 11.154914 7.300105 12.444945 6.922172 13.411323 6.175760 14.726266 3.753523 1.384395 0.000000 5.080858 1.268323 6.108722 3.780043 1.383747 3.650238 10.321862 11.466456 9.593687 12.348136 8.590026 13.568179 8.107625 14.548059 7.407531 15.805270 4.924911 2.476797 1.505426 0.000000 5.097668 3.713880 5.049919 2.893566 2.847780 1.201932 8.977722 10.252684 8.509068 10.947663 7.387663 12.290100 7.273959 13.128455 6.517517 14.495855 4.331298 2.443317 1.427647 2.558524 0.000000 7.512574 11.237019 5.738129 7.463915 11.744192 9.320851 1.110361 2.179841 2.181515 2.814993 2.811586 4.255277 4.256524 5.288393 5.295229 6.690414 6.840667 8.662876 9.510947 10.840750 9.319449 0.000000 6.933817 10.095269 5.378501 6.639985 10.509442 8.256372 1.110356 2.179306 2.180387 2.805952 2.812999 4.249434 4.246739 5.276134 5.307075 6.680890 6.234010 7.693971 8.422760 9.674100 8.231889 1.776620 0.000000 8.610828 12.375795 7.351764 9.020693 13.151249 11.188699 2.180456 1.110178 2.814252 2.180326 4.254720 2.810053 5.281482 4.255178 6.690769 5.277008 8.243298 10.066636 11.001467 12.171988 11.028688 2.532494 3.095465 0.000000 8.101563 11.342864 7.068291 8.346507 12.057962 10.318490 2.179651 1.110172 2.804498 2.179845 4.249095 2.810915 5.263898 4.251822 6.691983 5.275033 7.740018 9.240359 10.071435 11.140810 10.124375 3.095275 2.537623 1.775793 0.000000 6.306354 10.534098 5.126818 7.038872 11.529226 9.742084 2.180756 2.808748 1.109960 4.255205 2.179629 5.282521 2.808867 6.694175 4.242668 7.821652 6.039677 8.133887 9.234826 10.420228 9.425824 2.538780 3.096130 2.585406 3.123699 0.000000 5.603291 9.305187 4.717509 6.155281 10.266215 8.724854 2.180222 2.810862 1.109819 4.250094 2.178719 5.280077 2.793162 6.685769 4.254969 7.815659 5.340401 7.090687 8.106908 9.198291 8.348476 3.096499 2.533792 3.142302 2.577154 1.775526 0.000000 9.426486 12.258991 7.952545 9.075062 12.517685 10.241823 2.811053 2.180176 4.249659 1.110331 5.281333 2.179784 6.679241 2.808223 7.843219 4.248116 8.763514 10.036386 10.631223 11.806670 10.341367 3.141454 2.577177 3.095636 2.534171 4.786655 4.436824 0.000000 9.867592 13.220264 8.204806 9.697954 13.573181 11.116392 2.811078 2.181009 4.256365 1.110394 5.285412 2.179827 6.693178 2.813204 7.841810 4.251332 9.210583 10.801343 11.515304 12.783642 11.226944 2.587018 3.126736 2.537217 3.095905 4.454831 4.788053 1.776139 0.000000 4.541751 8.174350 2.819008 4.373739 8.800995 6.686527 2.795248 4.238926 2.172872 5.264346 1.110435 6.673578 2.186198 7.806288 2.857332 9.183928 3.775055 5.564308 6.491756 7.813321 6.469796 3.116480 2.567449 4.777002 4.434112 3.090096 2.531562 5.144617 5.442086 0.000000 5.366368 9.540545 3.446898 5.540845 10.242968 7.972677 2.818060 4.256028 2.179638 5.292516 1.111095 6.696851 2.183719 7.837911 2.815421 9.211482 4.698437 6.835910 7.850502 9.214650 7.810990 2.590463 3.149495 4.444294 4.787331 2.527729 3.094402 5.475680 5.177465 1.781663 0.000000 11.036924 14.439795 9.754976 11.246422 15.037762 12.988951 4.256381 2.815545 5.288220 2.181321 6.695086 1.110299 7.826918 2.179838 9.214597 2.802435 10.617556 12.237418 13.038324 14.174040 12.947983 4.447804 4.787331 2.586541 3.140582 5.171915 5.469483 3.096438 2.534597 7.031206 6.820677 0.000000 10.639044 13.561176 9.539699 10.710358 14.089782 12.247717 4.252742 2.809786 5.277360 2.180857 6.687396 1.110294 7.809451 2.179625 9.210937 2.802727 10.227692 11.564078 12.261521 13.296321 12.186119 4.789291 4.445610 3.129968 2.581211 5.454095 5.158338 2.538027 3.096165 6.799965 7.046100 1.775900 0.000000 3.204586 7.567943 2.782748 4.374618 8.835921 7.656740 4.261992 5.293667 2.826832 6.696521 2.187927 7.833935 1.107202 9.211342 2.171863 10.388249 3.200726 5.301817 6.546936 7.606613 7.052827 4.801170 4.442983 5.487967 5.166300 3.163774 2.589255 6.807912 7.055565 2.536898 3.102875 7.971855 7.747364 0.000000 4.321196 9.047766 3.452328 5.570257 10.296285 8.829006 4.247055 5.267695 2.796210 6.683358 2.179756 7.813052 1.109004 9.200630 2.158420 10.371416 4.281304 6.649913 7.921548 9.063292 8.326777 4.455094 4.779699 5.157235 5.429046 2.571991 3.100911 7.030154 6.822838 3.099284 2.543594 7.743592 7.920718 1.776578 0.000000 11.954318 14.555628 10.527493 11.570224 14.701414 12.443151 5.278481 4.249029 6.682805 2.808185 7.820533 2.178281 9.191400 1.109305 10.399706 2.181907 11.313578 12.469815 12.973943 14.086050 12.622927 5.465984 5.153897 4.784721 4.438152 7.038829 6.800056 2.576723 3.135450 7.721328 7.958671 3.093423 2.532757 9.286671 9.450128 0.000000 12.309520 15.376842 10.722621 12.067550 15.611346 13.172295 5.281296 4.253011 6.691474 2.808366 7.827014 2.178672 9.206295 1.109364 10.402875 2.181971 11.666832 13.096023 13.709625 14.916558 13.358933 5.169301 5.450892 4.448909 4.785292 6.822914 7.039067 3.127388 2.582288 7.925368 7.759731 2.534051 3.093567 9.474787 9.302451 1.774635 0.000000 3.820526 8.341710 2.101092 4.409596 9.275166 7.381327 5.318316 6.713516 4.269703 7.863862 2.844348 9.235379 2.190808 10.428367 1.106704 11.779361 3.306547 5.673910 6.837157 8.139290 7.019493 5.202763 5.518077 6.823018 7.059557 4.437183 4.799717 7.998266 7.789574 3.208758 2.612690 9.318419 9.489274 3.094503 2.517676 10.525554 10.371733 0.000000 2.484511 7.331092 2.083268 3.965260 8.650353 7.464517 6.086734 7.334153 4.754072 8.655782 3.536096 9.916207 2.182581 11.231163 1.103397 12.492881 2.567709 4.963714 6.288964 7.381574 6.830076 6.257573 6.274196 7.426413 7.430796 4.888226 4.907969 8.784585 8.780805 3.863711 3.812115 9.988993 9.986847 2.498503 2.460662 11.325296 11.327210 1.790495 0.000000 13.550143 16.673187 12.260704 13.625576 17.128875 15.041005 6.725305 5.319846 7.864250 4.284335 9.244114 2.844340 10.422082 2.198229 11.794833 1.106504 13.099518 14.569151 15.265521 16.363120 15.089666 6.849154 7.070158 5.203585 5.499469 7.788934 7.986511 4.813274 4.473414 9.483905 9.338534 2.617051 3.166178 10.534139 10.360507 3.108437 2.548102 11.882314 12.591018 0.000000 14.191418 16.941736 12.817072 13.983830 17.167799 14.971180 7.361025 6.099035 8.670321 4.780644 9.942455 3.540237 11.240970 2.204392 12.535584 1.105628 13.630818 14.888892 15.440938 16.528550 15.133319 7.470273 7.457630 6.267646 6.263753 8.793306 8.784182 4.935428 4.940603 9.998995 10.031093 3.819302 3.818943 11.343333 11.332345 2.529789 2.530343 12.623821 13.409764 1.787192 0.000000 13.225233 15.913273 12.088428 13.183478 16.297824 14.402077 6.722169 5.315636 7.855798 4.283426 9.237632 2.843122 10.407803 2.197913 11.791031 1.106493 12.782970 14.004494 14.603399 15.604122 14.437285 7.076338 6.841538 5.494155 5.197184 7.978842 7.774246 4.472266 4.815410 9.312103 9.504624 3.163904 2.616016 10.363115 10.493045 2.548153 3.108293 12.016711 12.588246 1.785708 1.787267 0.000000 3.245219 6.701615 1.021058 2.508871 7.244622 5.063014 5.315942 6.800254 4.582090 7.756488 3.110622 9.209573 3.015527 10.265857 2.156950 11.688099 2.093980 3.881179 4.821484 6.247870 4.780819 5.400620 5.016825 7.278789 6.994566 5.263429 4.864497 7.552313 7.815114 2.574003 3.260222 9.571503 9.354987 3.404876 3.981939 10.108024 10.308255 2.405931 2.978490 12.011015 12.454097 11.837689 0.000000 3.263881 4.808109 2.520333 1.025806 5.035863 3.043016 6.929287 8.315995 6.293288 9.174194 5.014052 10.582034 4.831047 11.558803 3.997263 12.961081 2.140449 2.069611 2.659365 4.144419 2.561149 7.188876 6.370803 8.958202 8.312569 7.116513 6.285133 8.756784 9.370699 4.218665 5.376508 11.097304 10.581251 4.789308 5.864480 11.225774 11.712744 4.471566 4.433805 13.419579 13.681298 12.993230 2.243502 0.000000 2.465928 2.472014 3.980421 2.101260 4.020301 4.580033 8.568146 9.736675 7.577524 10.832833 6.534556 12.058863 5.763966 13.211983 5.057482 14.461944 2.625466 1.096001 2.145092 2.651654 3.432659 9.084822 8.141053 10.279066 9.448000 8.255121 7.201945 10.492531 11.246419 5.980033 7.201855 12.505909 11.828062 5.235269 6.620389 12.928618 13.550999 5.904166 4.873766 14.874753 15.289156 14.305517 4.456860 3.009669 0.000000 6.818749 3.248701 7.321067 5.002251 1.019602 2.943534 11.166698 12.330247 10.686773 12.999881 9.673126 14.248455 9.461342 15.050466 8.746164 16.343451 6.368888 4.004066 2.629873 2.114636 2.476770 11.608687 10.374326 13.145741 12.067416 11.613432 10.376658 12.321672 13.378444 8.756653 10.191331 14.963573 14.024759 9.077721 10.492685 14.464151 15.375110 9.337827 8.903599 17.001802 16.956311 16.176737 7.184164 4.943058 4.555543 0.000000 7.130893 2.548880 8.136378 5.787717 1.018756 4.596547 12.124714 13.215042 11.498191 13.995749 10.548935 15.172128 10.141936 16.061059 9.462820 17.286275 6.985391 4.530267 3.377089 2.067400 3.866179 12.662797 11.393900 13.984413 12.842928 12.368539 11.063841 13.362297 14.462159 9.712687 11.172178 15.851267 14.851853 9.617212 11.111538 15.507059 16.465804 10.169390 9.445090 17.918304 17.952680 17.035097 8.197493 6.010750 4.677338 1.760975 0.000000 0.4085279 0.0628460 0.0574868 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= 236 236 236 236 236 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 15931 NPrTT= 79920 LenC2= 11084 LenP2D= 33699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.34D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 236 236 236 236 236 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -954.837743883881 -954.256290124611 0.581453759270 -954.991780112727 -0.735489988116 -955.306583530172 -0.314803417446 -955.243925318733 0.062658211440 -955.400683622708 -0.156758303975 -955.411689715743 -0.011006093036 -955.413472174173 -0.001782458430 -955.413970573575 -0.000498399402 -955.413998849076 -0.000028275501 -955.414007318338 -0.000008469262 -955.414095303292 -0.000087984954 -955.414096631758 -0.000001328467 -955.414095967181 0.000000664577 -955.414097111187 -0.000001144007 -955.414097179196 -0.000000068008 -955.414097180240 -0.000000001044 -955.414097180548 -0.000000000308 -955.414097180583 -0.000000000035 -955.414097181 19 9.512801484216e+02 -5.191829782678e+03 1.801881344214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227720 IEndB= 227720 NGot= 402653184 MDV= 402511011 LenX= 402511011 LenY= 402441926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80262367e+00 6.87187838e-02 8.79287552e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 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 0.018551302 -0.040960799 -0.045658625 0.013547568 -0.045394256 -0.047346059 0.001211345 -0.004211560 -0.014482325 0.003389771 -0.006536225 -0.006732747 -0.006210164 -0.001299380 0.004221084 -0.023230214 0.061890195 0.065385032 -0.000934153 -0.001524268 -0.006024950 0.000611548 0.001547864 0.005935937 0.000993027 0.002217866 0.005448250 -0.000865775 -0.001367922 -0.006019364 -0.000652717 -0.003122858 -0.004644549 -0.000478325 0.002016040 0.005535056 -0.000214322 -0.003945105 -0.002547151 -0.001124699 0.000428757 -0.000417711 0.009865396 -0.010281661 0.004244995 -0.005062780 0.003367279 0.001722996 -0.014877307 0.039872649 0.048434180 -0.016492366 -0.014351518 0.000915413 0.008906288 0.006816764 -0.001888233 0.001741392 0.038698175 0.029561351 0.017402362 -0.057033606 -0.056956262 -0.000831844 -0.001676997 0.000423734 0.000980110 0.001771928 -0.000500558 -0.000799387 -0.001719711 0.000582271 0.000991296 0.001609269 -0.000335017 -0.000275491 -0.001654455 0.000912727 0.000991263 0.001420287 -0.000115944 0.000923813 0.001747693 -0.000496017 -0.000945666 -0.001713772 0.000496561 0.000578036 0.003685600 0.000208816 -0.000579412 -0.001485747 0.000144321 -0.000992347 -0.001923582 0.000500757 0.001051335 0.001808036 -0.000539075 0.001803802 0.000271751 0.001580101 -0.000564324 -0.000022633 0.002456773 0.001288238 0.000654423 -0.000280416 0.000238854 -0.001473082 0.000292468 -0.000951931 0.001470870 -0.004521402 -0.000675078 0.009991309 0.005501788 -0.002453397 -0.006006796 -0.002209139 -0.005264370 0.003713061 0.002819991 0.002875729 0.003632021 -0.004955053 0.001795798 0.004091218 0.003855436 -0.000430048 0.001435904 0.001273810 -0.004059118 0.008661042 0.009766639 -0.006297511 0.007998556 0.011734602 0.005524473 -0.003112627 -0.007284490 0.065385032 0.015297748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.416135251403 -955.430453452414 -0.014318201012 -955.430460003931 -0.000006551517 -955.430441263702 0.000018740229 -955.430537538203 -0.000096274501 -955.430543398450 -0.000005860247 -955.430919463317 -0.000376064867 -955.430920203162 -0.000000739845 -955.430919283106 0.000000920056 -955.430920729383 -0.000001446277 -955.430920771583 -0.000000042201 -955.430920772983 -0.000000001400 -955.430920773137 -0.000000000154 -955.430920773201 -0.000000000065 -955.430920773207 -0.000000000005 -955.430920773 15 9.505505781333e+02 -5.174778926004e+03 1.793795677582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227720 IEndB= 227720 NGot= 402653184 MDV= 402511011 LenX= 402511011 LenY= 402441926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756574 -18.736464 -14.076751 -14.053064 -14.029282 -14.027467 -10.055223 -10.018243 -9.984229 -9.964082 -9.952429 -9.950042 -9.905815 -9.903672 -9.896375 -9.892972 -9.889764 -9.888285 -9.887961 -9.886376 -9.879484 -0.989714 -0.950888 -0.899018 -0.869900 -0.850740 -0.833075 -0.750104 -0.738230 -0.722953 -0.701295 -0.673726 -0.643939 -0.621599 -0.593470 -0.581904 -0.567566 -0.548544 -0.544456 -0.526419 -0.523368 -0.515755 -0.510576 -0.502769 -0.453786 -0.433167 -0.427640 -0.421719 -0.416257 -0.411924 -0.399295 -0.394535 -0.385327 -0.380543 -0.377176 -0.370832 -0.360487 -0.356231 -0.353948 -0.346001 -0.335798 -0.329131 -0.325252 -0.319554 -0.316504 -0.312503 -0.304726 -0.303653 -0.301921 -0.289519 -0.288680 -0.279754 -0.278903 -0.273366 -0.261458 -0.244250 -0.237802 -0.234209 -0.219146 -0.213051 -0.094540 -0.039363 -0.024943 -0.012090 0.010236 0.046608 0.065382 0.076072 0.079633 0.082695 0.088480 0.089224 0.090157 0.100209 0.102595 0.104745 0.123032 0.125233 0.126924 0.131708 0.137712 0.143414 0.145990 0.153415 0.156652 0.159157 0.161940 0.168058 0.171878 0.174683 0.178635 0.181235 0.188476 0.190485 0.192306 0.194377 0.198196 0.201452 0.212877 0.218735 0.223852 0.228970 0.229555 0.232516 0.239121 0.242481 0.244450 0.253255 0.256897 0.268927 0.274026 0.278506 0.287803 0.294399 0.300868 0.306019 0.308048 0.311125 0.313774 0.315109 0.322552 0.326352 0.332692 0.336827 0.340957 0.345113 0.352256 0.358883 0.370440 0.372034 0.376554 0.377341 0.380310 0.399669 0.404302 0.414495 0.419574 0.421698 0.442788 0.446133 0.449251 0.454352 0.464801 0.476607 0.489782 0.494587 0.497073 0.498245 0.504644 0.507226 0.508281 0.516353 0.533146 0.535281 0.547268 0.551643 0.570270 0.579953 0.600596 0.610836 0.634521 0.648041 0.653270 0.684748 0.735072 0.750728 0.761933 0.784578 0.784678 0.795013 0.801681 0.806429 0.821701 0.836146 0.839276 0.844975 0.867075 0.881027 0.898839 0.934972 0.941639 0.947553 0.954669 0.965934 0.976692 0.980259 0.989181 0.995003 1.013572 1.016184 1.030862 1.037577 1.055719 1.065839 1.079765 1.081617 1.083674 1.099879 1.107877 1.117412 1.119902 1.140184 1.149346 1.167895 1.169417 1.181451 1.194713 1.196599 1.206262 1.249846 1.279632 1.296789 1.311341 1.349973 1.358588 1.426276 1.446439 1.485292 1.540526 1.672308 1.689073 22.293551 22.377488 22.472722 22.524880 22.527982 22.562821 22.590798 22.612150 22.618535 22.641278 22.657798 22.672371 22.683244 22.685425 22.688390 31.428907 31.454204 31.474568 31.479062 41.529199 41.554673 29.117599 29.117758 22.044590 22.045993 22.048177 22.045845 15.959649 15.958374 15.955443 15.947813 15.954197 15.958809 15.957618 15.958186 15.958075 15.958113 15.958136 15.958941 15.958174 15.958267 15.957719 2.332144 2.469234 2.209977 1.998071 2.194255 2.161705 1.656818 1.411554 1.376876 1.411429 1.452069 1.543437 1.576680 1.532864 1.525123 1.611575 1.472516 1.671312 1.392760 1.419775 1.268541 1.218457 1.439385 1.249139 1.113327 1.294940 1.378464 1.223954 1.299956 1.074829 1.175701 1.032757 1.242288 1.361128 1.948335 1.194576 1.094715 2.360135 1.168080 1.446750 1.192408 1.132305 1.513724 1.958937 1.486221 1.185400 1.207144 1.383307 1.186350 1.062409 1.171954 1.042723 1.013101 1.547857 2.277131 2.053589 1.947458 1.765655 2.364512 1.753642 1.889310 2.070837 2.313354 1.306238 1.350014 1.339235 1.121538 1.217182 1.045476 1.128706 1.785982 1.977342 1.106932 1.446579 1.119156 1.099589 1.144176 1.214567 1.413156 1.529788 1.492459 1.329880 1.013081 1.145716 1.341518 1.291204 1.395948 1.221727 1.201515 0.929048 1.353505 1.140200 1.180823 1.654409 1.338289 1.361843 1.257859 1.435254 1.556965 1.587159 1.743130 1.363312 1.383271 1.580514 1.351986 1.672020 1.539815 1.392399 1.257839 1.477958 1.257513 1.478095 1.412848 1.091348 1.065908 1.470964 1.789732 1.401307 1.819601 1.328527 1.394730 1.481282 1.772919 1.834625 1.930930 2.197949 1.692007 1.518019 2.168125 2.002912 1.565266 1.895817 2.256926 1.955151 2.411841 2.445708 2.042156 1.888569 1.749830 2.199188 1.930991 2.247246 2.426728 2.735055 1.891643 2.306182 2.236897 2.155520 2.742446 2.846300 1.740752 2.227514 2.021814 1.374555 2.232156 1.802930 2.154190 2.104140 1.988502 1.990570 2.019060 1.959533 2.489833 2.360260 2.464062 2.557660 2.555935 2.619050 2.558490 2.939701 2.540982 2.647412 3.173244 3.066097 3.718376 3.051678 2.695424 3.070846 2.930838 3.003933 3.147637 3.025206 2.905162 2.655985 2.989747 3.015371 2.944506 3.048782 3.068637 2.853589 2.600788 2.971636 3.040874 2.745886 2.660746 2.575385 2.682304 2.628903 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GINC-KIMIK2026 CBGUSER 000230009 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H26N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:16,14,12,10,8,7,9,11,13,15,21,18,19,20,17,6,5,3,4,2,1/CRV:11.2,12.3,13.3,14.3,15.3,16.1,20.1,21.1/rA:47O1O1NNNN1CCCCCCCCCCC3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s3s13;s14;s1s3s4;s4;s18;s2s5s19;s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s3;s4;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18096.inp" -scrdir="/scratch/" chk=000230009-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230009 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000064 0.000012 0.029551 0.010588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.882296e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.0017017547 262 608 262 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 268.18609999999984 AuxInfo=1/0/N:16,14,12,10,8,7,9,11,13,15,21,18,19,20,17,6,5,3,4,2,1/CRV:11.2,12.3,13.3,14.3,15.3,16.1,20.1,21.1/rA:47O1O1NNNN1CCCCCCCCCCC3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s3s13;s14;s1s3s4;s4;s18;s2s5s19;s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s3;s4;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.897215 0.000000 2.344061 6.373504 0.000000 2.357579 4.199113 2.354462 0.000000 6.416553 2.326106 7.239080 4.884691 0.000000 6.005276 4.860032 5.542361 3.678942 3.618113 0.000000 7.077519 10.655209 5.551190 7.110067 11.244790 9.070622 0.000000 8.272110 11.738656 6.964080 8.439593 12.378821 10.364296 1.545043 0.000000 5.844554 9.786001 4.558981 6.283051 10.645930 8.785580 1.545525 2.580775 0.000000 9.538094 12.729970 8.073648 9.428516 13.145850 10.911134 2.582234 1.545752 3.964712 0.000000 4.741202 8.842302 3.124288 5.047272 9.656277 7.664236 2.582443 3.964355 1.545383 5.164661 0.000000 10.769571 13.892279 9.462326 10.781648 14.362637 12.282998 3.965009 2.582307 5.163062 1.545071 6.510563 0.000000 3.625683 8.175850 2.529858 4.581203 9.303374 7.758771 3.960859 5.156045 2.575327 6.505182 1.545117 7.738265 0.000000 12.048394 14.960085 10.624208 11.854483 15.244633 13.003197 5.164707 3.966131 6.510672 2.582479 7.747115 1.546176 9.071199 0.000000 2.874423 7.521677 1.477059 3.746031 8.603170 7.015782 5.176965 6.516845 3.968785 7.759123 2.594773 9.085111 1.545842 10.341563 0.000000 13.292544 16.163791 11.990790 13.207159 16.505283 14.404872 6.506205 5.159064 7.739792 3.960949 9.072214 2.576768 10.314924 1.543914 11.654461 0.000000 1.259892 5.061030 1.381298 1.437890 6.148582 5.080556 6.493064 7.808345 5.438375 8.954072 4.174651 10.278969 3.385641 11.467176 2.487612 12.787432 0.000000 2.825679 2.827329 3.642109 1.373728 3.698233 3.539664 8.213029 9.453999 7.369220 10.444404 6.249562 11.733951 5.695985 12.805746 4.933043 14.111365 2.457034 0.000000 4.209775 2.427326 4.795362 2.441853 2.445532 2.629572 9.069364 10.296613 8.388876 11.154913 7.300104 12.444945 6.922171 13.411323 6.175759 14.726266 3.753523 1.384395 0.000000 5.080858 1.268324 6.108722 3.780043 1.383747 3.650238 10.321862 11.466455 9.593687 12.348135 8.590026 13.568178 8.107625 14.548058 7.407531 15.805269 4.924911 2.476796 1.505425 0.000000 5.097668 3.713881 5.049919 2.893565 2.847781 1.201932 8.977721 10.252684 8.509068 10.947663 7.387663 12.290099 7.273959 13.128455 6.517517 14.495855 4.331298 2.443317 1.427647 2.558524 0.000000 7.512574 11.237020 5.738129 7.463915 11.744192 9.320852 1.110360 2.179841 2.181515 2.814992 2.811586 4.255276 4.256525 5.288393 5.295230 6.690414 6.840667 8.662876 9.510947 10.840750 9.319450 0.000000 6.933817 10.095269 5.378502 6.639985 10.509443 8.256372 1.110356 2.179306 2.180388 2.805951 2.812999 4.249434 4.246739 5.276134 5.307075 6.680890 6.234010 7.693972 8.422760 9.674100 8.231889 1.776621 0.000000 8.610828 12.375794 7.351763 9.020692 13.151249 11.188699 2.180456 1.110178 2.814251 2.180326 4.254720 2.810053 5.281482 4.255179 6.690768 5.277008 8.243297 10.066635 11.001466 12.171987 11.028687 2.532494 3.095465 0.000000 8.101563 11.342864 7.068291 8.346507 12.057963 10.318491 2.179652 1.110171 2.804498 2.179845 4.249095 2.810915 5.263898 4.251823 6.691983 5.275033 7.740017 9.240360 10.071435 11.140810 10.124375 3.095276 2.537624 1.775793 0.000000 6.306353 10.534098 5.126818 7.038872 11.529226 9.742084 2.180756 2.808747 1.109960 4.255204 2.179629 5.282520 2.808867 6.694176 4.242668 7.821652 6.039676 8.133887 9.234825 10.420227 9.425823 2.538780 3.096130 2.585405 3.123699 0.000000 5.603291 9.305188 4.717509 6.155281 10.266215 8.724854 2.180222 2.810862 1.109819 4.250094 2.178718 5.280077 2.793161 6.685770 4.254969 7.815659 5.340401 7.090687 8.106908 9.198291 8.348476 3.096500 2.533793 3.142302 2.577155 1.775525 0.000000 9.426486 12.258991 7.952545 9.075061 12.517685 10.241823 2.811054 2.180176 4.249659 1.110331 5.281333 2.179784 6.679241 2.808223 7.843219 4.248116 8.763513 10.036386 10.631223 11.806670 10.341366 3.141454 2.577177 3.095636 2.534172 4.786655 4.436825 0.000000 9.867592 13.220264 8.204806 9.697954 13.573181 11.116393 2.811078 2.181010 4.256365 1.110394 5.285412 2.179826 6.693179 2.813204 7.841811 4.251331 9.210583 10.801343 11.515304 12.783642 11.226944 2.587018 3.126736 2.537217 3.095905 4.454832 4.788054 1.776139 0.000000 4.541750 8.174350 2.819008 4.373739 8.800996 6.686527 2.795247 4.238926 2.172872 5.264345 1.110434 6.673577 2.186198 7.806289 2.857332 9.183928 3.775054 5.564309 6.491756 7.813321 6.469796 3.116481 2.567449 4.777002 4.434112 3.090095 2.531562 5.144618 5.442087 0.000000 5.366368 9.540545 3.446898 5.540845 10.242968 7.972677 2.818059 4.256028 2.179638 5.292515 1.111095 6.696850 2.183719 7.837911 2.815421 9.211482 4.698436 6.835910 7.850501 9.214649 7.810989 2.590463 3.149495 4.444293 4.787332 2.527729 3.094402 5.475681 5.177465 1.781662 0.000000 11.036923 14.439795 9.754976 11.246421 15.037762 12.988951 4.256381 2.815545 5.288219 2.181321 6.695085 1.110299 7.826917 2.179839 9.214597 2.802435 10.617555 12.237418 13.038323 14.174039 12.947982 4.447804 4.787330 2.586541 3.140581 5.171915 5.469483 3.096437 2.534596 7.031206 6.820676 0.000000 10.639044 13.561176 9.539699 10.710357 14.089782 12.247717 4.252743 2.809786 5.277359 2.180857 6.687396 1.110294 7.809451 2.179626 9.210937 2.802727 10.227691 11.564078 12.261520 13.296320 12.186118 4.789291 4.445610 3.129969 2.581211 5.454095 5.158338 2.538026 3.096165 6.799964 7.046100 1.775900 0.000000 3.204585 7.567943 2.782747 4.374617 8.835921 7.656740 4.261992 5.293667 2.826832 6.696521 2.187927 7.833935 1.107201 9.211343 2.171863 10.388249 3.200725 5.301817 6.546935 7.606612 7.052826 4.801171 4.442983 5.487967 5.166300 3.163774 2.589254 6.807912 7.055566 2.536898 3.102875 7.971855 7.747364 0.000000 4.321196 9.047766 3.452328 5.570257 10.296286 8.829006 4.247054 5.267695 2.796210 6.683357 2.179756 7.813052 1.109004 9.200630 2.158420 10.371416 4.281303 6.649913 7.921548 9.063292 8.326777 4.455095 4.779699 5.157235 5.429047 2.571991 3.100910 7.030154 6.822838 3.099284 2.543594 7.743592 7.920718 1.776578 0.000000 11.954318 14.555628 10.527493 11.570223 14.701414 12.443151 5.278482 4.249029 6.682805 2.808186 7.820533 2.178281 9.191400 1.109305 10.399706 2.181908 11.313577 12.469815 12.973942 14.086049 12.622926 5.465984 5.153897 4.784722 4.438153 7.038829 6.800056 2.576723 3.135449 7.721328 7.958671 3.093423 2.532757 9.286671 9.450128 0.000000 12.309520 15.376843 10.722621 12.067550 15.611347 13.172295 5.281297 4.253011 6.691474 2.808367 7.827014 2.178672 9.206295 1.109363 10.402875 2.181971 11.666832 13.096024 13.709625 14.916558 13.358934 5.169301 5.450892 4.448910 4.785292 6.822915 7.039068 3.127388 2.582288 7.925368 7.759731 2.534051 3.093567 9.474787 9.302451 1.774636 0.000000 3.820526 8.341710 2.101092 4.409596 9.275166 7.381327 5.318316 6.713516 4.269703 7.863861 2.844349 9.235379 2.190809 10.428367 1.106705 11.779361 3.306547 5.673910 6.837157 8.139290 7.019493 5.202763 5.518077 6.823018 7.059557 4.437183 4.799717 7.998267 7.789574 3.208758 2.612690 9.318419 9.489274 3.094503 2.517676 10.525554 10.371733 0.000000 2.484511 7.331092 2.083269 3.965260 8.650353 7.464517 6.086733 7.334152 4.754071 8.655781 3.536095 9.916206 2.182581 11.231163 1.103396 12.492881 2.567709 4.963714 6.288964 7.381574 6.830076 6.257573 6.274196 7.426412 7.430795 4.888225 4.907969 8.784585 8.780805 3.863711 3.812115 9.988992 9.986847 2.498502 2.460661 11.325296 11.327210 1.790495 0.000000 13.550143 16.673187 12.260704 13.625575 17.128875 15.041005 6.725305 5.319846 7.864249 4.284335 9.244114 2.844340 10.422082 2.198229 11.794833 1.106504 13.099518 14.569151 15.265521 16.363119 15.089666 6.849154 7.070158 5.203586 5.499469 7.788934 7.986511 4.813274 4.473413 9.483905 9.338534 2.617051 3.166178 10.534139 10.360507 3.108438 2.548102 11.882314 12.591017 0.000000 14.191418 16.941736 12.817071 13.983829 17.167799 14.971180 7.361025 6.099035 8.670321 4.780644 9.942454 3.540237 11.240970 2.204391 12.535584 1.105628 13.630817 14.888891 15.440938 16.528550 15.133318 7.470272 7.457630 6.267646 6.263753 8.793305 8.784182 4.935428 4.940602 9.998995 10.031093 3.819302 3.818944 11.343333 11.332345 2.529789 2.530342 12.623820 13.409764 1.787192 0.000000 13.225233 15.913274 12.088429 13.183478 16.297825 14.402078 6.722171 5.315636 7.855798 4.283428 9.237633 2.843122 10.407803 2.197913 11.791032 1.106494 12.782970 14.004495 14.603400 15.604122 14.437285 7.076339 6.841539 5.494156 5.197184 7.978843 7.774246 4.472266 4.815410 9.312103 9.504624 3.163904 2.616017 10.363115 10.493046 2.548153 3.108293 12.016712 12.588246 1.785708 1.787267 0.000000 3.245219 6.701616 1.021058 2.508871 7.244622 5.063014 5.315942 6.800254 4.582091 7.756488 3.110622 9.209573 3.015527 10.265857 2.156950 11.688099 2.093981 3.881179 4.821483 6.247869 4.780818 5.400620 5.016825 7.278789 6.994567 5.263429 4.864498 7.552314 7.815114 2.574003 3.260222 9.571502 9.354988 3.404876 3.981939 10.108024 10.308255 2.405930 2.978490 12.011015 12.454097 11.837690 0.000000 3.263881 4.808110 2.520333 1.025806 5.035863 3.043016 6.929288 8.315995 6.293289 9.174194 5.014052 10.582034 4.831047 11.558803 3.997263 12.961082 2.140450 2.069611 2.659364 4.144419 2.561148 7.188877 6.370804 8.958201 8.312570 7.116514 6.285133 8.756785 9.370700 4.218665 5.376508 11.097304 10.581251 4.789308 5.864481 11.225774 11.712745 4.471566 4.433806 13.419579 13.681298 12.993231 2.243502 0.000000 2.465928 2.472014 3.980422 2.101261 4.020301 4.580033 8.568145 9.736675 7.577524 10.832832 6.534555 12.058862 5.763966 13.211983 5.057482 14.461944 2.625466 1.096001 2.145093 2.651654 3.432659 9.084822 8.141053 10.279066 9.448000 8.255120 7.201945 10.492531 11.246419 5.980033 7.201855 12.505909 11.828062 5.235268 6.620389 12.928618 13.550999 5.904166 4.873766 14.874753 15.289156 14.305517 4.456860 3.009669 0.000000 6.818749 3.248702 7.321067 5.002251 1.019602 2.943534 11.166698 12.330247 10.686773 12.999881 9.673126 14.248455 9.461342 15.050467 8.746164 16.343452 6.368889 4.004066 2.629874 2.114636 2.476770 11.608687 10.374326 13.145741 12.067416 11.613432 10.376658 12.321672 13.378444 8.756654 10.191331 14.963573 14.024758 9.077721 10.492685 14.464151 15.375110 9.337828 8.903599 17.001802 16.956311 16.176738 7.184164 4.943057 4.555543 0.000000 7.130893 2.548880 8.136378 5.787718 1.018756 4.596547 12.124714 13.215041 11.498191 13.995749 10.548935 15.172128 10.141936 16.061060 9.462820 17.286276 6.985392 4.530267 3.377089 2.067400 3.866180 12.662798 11.393900 13.984413 12.842928 12.368539 11.063841 13.362298 14.462160 9.712687 11.172178 15.851267 14.851853 9.617211 11.111538 15.507059 16.465804 10.169390 9.445090 17.918304 17.952681 17.035097 8.197493 6.010749 4.677338 1.760975 0.000000 C15H26N4O2 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 0 268.18609999999984 AuxInfo=1/0/N:16,14,12,10,8,7,9,11,13,15,21,18,19,20,17,6,5,3,4,2,1/CRV:11.2,12.3,13.3,14.3,15.3,16.1,20.1,21.1/rA:47O1O1NNNN1CCCCCCCCCCC3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s3s13;s14;s1s3s4;s4;s18;s2s5s19;s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s3;s4;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4085279 0.0628460 0.0574868 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= 15931 NPrTT= 79920 LenC2= 11084 LenP2D= 33699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.34D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 236 236 236 236 236 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -954.863242485718 -954.147978834648 0.715263651070 -954.934613377402 -0.786634542754 -955.307004143873 -0.372390766472 -955.197279549405 0.109724594468 -955.411298357269 -0.214018807864 -955.423800364171 -0.012502006902 -955.429619076362 -0.005818712191 -955.430499508423 -0.000880432061 -955.430557675291 -0.000058166869 -955.430563344791 -0.000005669500 -955.430907780119 -0.000344435327 -955.430905732618 0.000002047500 -955.430908279259 -0.000002546641 -955.430908251452 0.000000027807 -955.430908306783 -0.000000055331 -955.430908309711 -0.000000002928 -955.430908310671 -0.000000000960 -955.430908310756 -0.000000000085 -955.430908310811 -0.000000000055 -955.430908311 20 9.505506350054e+02 -5.174778924955e+03 1.793795679884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631297. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 2.84D+02 9.88D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.47D+02 2.81D+00. 141 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.44D+00 1.50D-01. 139 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 7.47D-04 3.18D-03. 71 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 6.68D-08 3.31D-05. 7 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 6.45D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.24D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 642 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.442 37.630 208.144 16.346 -21.317 175.336 326.634 77.349 369.879 46.480 -83.770 359.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3238.500S Thu Jan 4 23:07:07 2018 -18.75657 -18.73646 -14.07675 -14.05306 -14.02928 -14.02747 -10.05522 -10.01824 -9.98423 -9.96408 -9.95243 -9.95004 -9.90581 -9.90367 -9.89637 -9.89297 -9.88976 -9.88828 -9.88796 -9.88637 -9.87948 -0.98971 -0.95089 -0.89902 -0.86990 -0.85074 -0.83308 -0.75010 -0.73823 -0.72295 -0.70129 -0.67372 -0.64394 -0.62160 -0.59347 -0.58190 -0.56757 -0.54854 -0.54446 -0.52642 -0.52337 -0.51575 -0.51058 -0.50277 -0.45378 -0.43317 -0.42764 -0.42172 -0.41626 -0.41192 -0.39929 -0.39453 -0.38533 -0.38054 -0.37718 -0.37083 -0.36049 -0.35623 -0.35395 -0.34600 -0.33580 -0.32913 -0.32525 -0.31955 -0.31650 -0.31250 -0.30473 -0.30365 -0.30192 -0.28952 -0.28868 -0.27975 -0.27890 -0.27337 -0.26146 -0.24425 -0.23780 -0.23421 -0.21915 -0.21305 -0.09454 -0.03936 -0.02494 -0.01209 0.01024 0.04661 0.06538 0.07607 0.07963 0.08270 0.08848 0.08922 0.09016 0.10021 0.10260 0.10475 0.12303 0.12523 0.12692 0.13171 0.13771 0.14342 0.14599 0.15342 0.15665 0.15916 0.16194 0.16806 0.17188 0.17468 0.17864 0.18124 0.18848 0.19049 0.19231 0.19438 0.19820 0.20145 0.21288 0.21874 0.22385 0.22897 0.22955 0.23252 0.23912 0.24248 0.24445 0.25325 0.25690 0.26894 0.27403 0.27851 0.28781 0.29440 0.30087 0.30602 0.30805 0.31113 0.31377 0.31511 0.32255 0.32636 0.33269 0.33683 0.34096 0.34511 0.35226 0.35889 0.37044 0.37203 0.37656 0.37734 0.38031 0.39967 0.40430 0.41449 0.41958 0.42170 0.44279 0.44614 0.44925 0.45435 0.46480 0.47661 0.48978 0.49459 0.49707 0.49824 0.50464 0.50723 0.50828 0.51636 0.53315 0.53528 0.54727 0.55164 0.57027 0.57996 0.60060 0.61084 0.63453 0.64804 0.65327 0.68475 0.73507 0.75073 0.76194 0.78458 0.78468 0.79501 0.80168 0.80643 0.82170 0.83615 0.83928 0.84497 0.86708 0.88103 0.89884 0.93497 0.94164 0.94755 0.95467 0.96594 0.97669 0.98026 0.98918 0.99500 1.01357 1.01618 1.03086 1.03758 1.05572 1.06584 1.07976 1.08162 1.08367 1.09988 1.10788 1.11741 1.11990 1.14018 1.14935 1.16789 1.16942 1.18145 1.19471 1.19660 1.20626 1.24984 1.27963 1.29679 1.31134 1.34997 1.35859 1.42628 1.44644 1.48529 1.54053 1.67231 1.68907 22.29355 22.37749 22.47272 22.52488 22.52798 22.56282 22.59080 22.61215 22.61854 22.64128 22.65780 22.67237 22.68324 22.68542 22.68839 31.42891 31.45420 31.47457 31.47906 41.52920 41.55467 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 O O N N 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 -0.257814 -0.273231 -0.395648 -0.423003 -0.637429 -0.034374 -0.382590 -0.381466 -0.375851 -0.372639 -0.382913 -0.353396 -0.364879 -0.356502 -0.403957 -0.695820 0.310030 -0.122949 0.143761 0.176819 -0.311022 0.192368 0.192007 0.193149 0.193955 0.194674 0.199260 0.189896 0.189459 0.192783 0.190576 0.188128 0.188635 0.231548 0.207020 0.195161 0.194567 0.216253 0.262074 0.209693 0.215684 0.210153 0.300171 0.335116 0.328479 0.344742 0.339325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C C C C C C C C C C C -0.257814 -0.273231 -0.095477 -0.087887 0.046637 -0.034374 0.001785 0.005638 0.018083 0.006717 0.000445 0.023368 0.073689 0.033226 0.074369 -0.060290 0.310030 0.205530 0.143761 0.176819 -0.311022 0.00000 1.58698871e+00 8.59604604e-02 1.28864436e+00 2.50441723e+02 3.76301406e+01 2.08143926e+02 1.63464440e+01 -2.13170849e+01 1.75336221e+02 -6.4280 -0.0003 0.0003 0.0011 2.0153 4.3551 9.3956 13.6158 25.8860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9607 13.6054 25.7850 31.7224 43.3478 47.4461 62.8421 69.1825 73.2630 77.4992 101.1819 116.8739 119.6942 130.2707 132.8247 151.6666 154.0116 180.4671 205.6106 224.9863 230.1761 231.5846 273.5525 296.3699 316.9159 343.0789 364.6609 417.4498 429.3849 458.9673 469.0935 487.0440 513.6826 519.9465 542.9638 548.8652 604.1109 605.4947 672.3709 687.1049 708.6463 719.7898 723.5935 734.1612 738.9434 758.4224 786.4106 814.4081 861.7626 883.7754 891.5425 912.7907 951.6082 978.6826 992.8611 1004.8221 1016.0027 1021.7907 1035.7162 1052.9892 1065.8097 1076.4724 1080.6764 1084.2093 1090.0970 1113.5266 1123.0611 1141.1287 1184.5705 1198.8639 1213.7868 1216.4010 1244.4122 1249.9516 1263.5297 1271.9676 1277.4661 1280.4840 1287.3676 1292.6036 1295.7886 1299.1913 1320.4977 1323.6093 1344.9722 1352.1722 1354.4822 1356.4166 1357.3724 1368.5957 1390.1189 1448.5526 1455.9039 1458.3137 1461.0735 1462.1785 1464.7291 1468.1267 1473.8828 1476.9830 1479.9653 1485.3151 1488.7552 1491.7951 1578.2997 1618.0471 1652.0962 1684.0623 2131.9070 2944.8713 2949.0488 2950.2874 2952.3466 2957.3868 2963.3464 2967.8470 2971.4553 2979.5980 2982.1125 2985.6182 2991.2913 3000.7536 3002.4087 3016.0254 3028.9647 3039.4671 3048.6345 3067.8044 3070.3591 3081.5012 3159.2562 3487.3535 3517.7720 3551.9902 3672.9142 5.6415 7.0533 2.4844 2.1352 4.5840 6.2620 4.1189 4.2185 3.5566 1.9628 3.7960 3.8900 1.9947 4.3949 3.2524 2.0834 2.5736 4.5990 4.4367 4.3372 1.1162 3.2052 4.7139 4.2063 2.6007 2.5869 3.3237 4.8386 2.2212 2.1782 2.4319 5.1315 1.4242 3.1190 2.5940 1.7026 3.1903 2.0684 4.1846 1.9470 4.7652 1.0638 1.0957 1.1699 4.8496 1.3056 2.1399 1.5037 1.5803 2.0716 1.8102 1.9689 1.7519 2.1975 3.1911 1.3017 3.0677 1.2083 3.5852 1.8997 3.0489 2.4664 2.1728 2.7460 2.4074 3.0682 2.7369 1.8433 1.7753 1.6857 1.4757 1.4737 1.3402 1.3158 1.6559 1.2639 1.1486 1.1095 1.0710 1.1502 1.1065 1.2213 2.7852 1.4543 1.4372 1.5427 3.2213 1.6382 1.6212 1.3466 1.2177 1.4675 1.2231 1.1516 1.0743 1.0770 1.0673 1.0803 1.0819 1.0434 1.0866 1.0978 1.0980 1.7336 2.4268 2.0928 5.1212 5.0891 12.5917 1.0584 1.0587 1.0588 1.0592 1.0594 1.0589 1.0587 1.0365 1.0650 1.0941 1.0956 1.0991 1.0838 1.0834 1.1037 1.1043 1.1040 1.1012 1.1007 1.0993 1.1012 1.0925 1.0771 1.0453 1.0777 1.1043 0.0002 0.0008 0.0010 0.0013 0.0051 0.0083 0.0096 0.0119 0.0112 0.0069 0.0229 0.0313 0.0168 0.0439 0.0338 0.0282 0.0360 0.0882 0.1105 0.1294 0.0348 0.1013 0.2078 0.2177 0.1539 0.1794 0.2604 0.4968 0.2413 0.2703 0.3153 0.7172 0.2214 0.4968 0.4506 0.3022 0.6860 0.4468 1.1146 0.5416 1.4099 0.3247 0.3380 0.3715 1.5602 0.4425 0.7797 0.5876 0.6915 0.9533 0.8477 0.9665 0.9347 1.2401 1.8534 0.7744 1.8657 0.7433 2.2659 1.2410 2.0406 1.6839 1.4950 1.9019 1.6855 2.2415 2.0339 1.4142 1.4677 1.4275 1.2809 1.2847 1.2228 1.2113 1.5576 1.2048 1.1044 1.0719 1.0458 1.1323 1.0946 1.2146 2.8614 1.5012 1.5317 1.6619 3.4820 1.7759 1.7599 1.4861 1.3864 1.8143 1.5275 1.4430 1.3512 1.3567 1.3491 1.3719 1.3847 1.3411 1.4023 1.4270 1.4338 2.2731 3.5617 3.2282 8.2356 8.5037 33.7187 5.4082 5.4246 5.4300 5.4396 5.4590 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