Gaussian 09 GINC-KIMIK2064 CBGUSER 000287529 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:13,21,11,9,7,5,4,6,8,10,19,16,12,15,20,18,14,17,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:49OOO1CCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1;s14;s14;s2s15;s17;s16s18;s3s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3933.inp" -scrdir="/scratch/" chk=000287529.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 000287529 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 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 14 14 15 15 16 16 17 18 18 19 20 21 21 21 12 14 17 21 20 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 38 39 40 41 42 15 16 17 43 19 44 18 19 20 45 46 47 48 49 1.4695 1.3626 1.3692 1.4515 1.2161 1.5346 1.5347 1.1073 1.1071 1.5347 1.1071 1.1071 1.5341 1.1071 1.1075 1.5345 1.1071 1.1071 1.5334 1.1092 1.107 1.5353 1.1069 1.1069 1.5249 1.113 1.1077 1.5271 1.1076 1.1076 1.1032 1.1024 1.0957 1.0959 1.0959 1.4087 1.408 1.395 1.0838 1.3919 1.0828 1.4194 1.4047 1.4737 1.0974 1.1025 1.0981 1.094 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 1 1 1 10 10 38 11 11 11 40 40 41 1 1 15 14 14 17 14 14 19 2 2 15 17 17 19 16 16 18 3 3 18 2 2 2 47 47 48 1 2 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 10 38 39 38 39 39 40 41 42 41 42 42 15 16 16 17 43 43 19 44 44 15 18 18 19 20 20 18 45 45 18 46 46 47 48 49 48 49 49 118.8052 118.4125 111.4104 109.8406 109.8458 109.8822 109.9407 105.7669 111.4187 109.9181 109.8994 109.8357 109.831 105.7841 111.3195 109.8356 109.7916 110.0255 109.901 105.8211 111.4293 109.8842 109.8764 109.858 109.8589 105.7793 111.3878 109.9858 109.9023 109.3418 110.1594 105.9165 111.4853 109.9742 109.9732 109.7686 109.768 105.7101 112.3935 109.669 110.4228 108.7678 109.4875 105.8786 111.713 109.8642 109.8632 109.7007 109.7015 105.8285 103.0921 107.7853 108.5252 112.661 113.6296 110.6433 111.1813 111.621 111.6215 107.4074 107.4081 107.3711 112.7646 125.1064 122.1288 117.6688 119.1367 123.1946 118.4137 121.6691 119.9172 124.6011 113.4152 121.9836 118.0599 121.6589 120.2812 121.7452 120.2727 117.9821 122.6203 121.571 115.8087 101.6535 110.1536 110.1533 111.1905 111.1915 112.0327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 17 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 1 1 16 16 1 1 15 15 14 14 43 43 14 14 44 44 2 2 15 15 17 17 20 20 17 17 19 19 1 1 1 1 1 2 2 2 2 2 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 12 12 14 14 17 17 21 21 21 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 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 10 38 39 15 16 15 18 47 48 49 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 1 38 39 1 38 39 1 38 39 40 41 42 40 41 42 40 41 42 17 43 17 43 19 44 19 44 2 18 2 18 18 45 18 45 19 20 19 20 16 45 16 45 3 46 3 46 -178.0482 62.6102 -57.2553 179.7015 -0.4099 0.0217 -179.9899 179.9979 -62.0428 62.0377 -179.9681 -57.9741 58.0569 58.038 -179.9681 -63.9371 -57.8964 64.0975 -179.8715 -179.8821 58.0069 -57.9588 -57.9122 179.9768 64.011 58.1011 -64.0099 -179.9756 -179.9964 57.9977 -57.9946 57.962 -64.0439 179.9638 -57.9818 -179.9877 64.02 -179.9009 58.7043 -57.5282 -57.8999 -179.2947 64.4728 58.2393 -63.1555 -179.388 179.9751 -58.0325 57.9842 -58.0038 63.9886 -179.9947 57.9632 179.9556 -64.0277 -178.8205 -57.7016 58.6025 -57.0513 64.0676 -179.6283 58.9551 -179.926 -63.6219 179.9836 58.0 -58.0325 57.8726 -64.111 179.8565 -57.9069 -179.8905 64.0769 86.3723 -157.7192 -30.873 -35.2617 80.6467 -152.5071 -150.5245 -34.616 92.2302 179.9841 -60.1013 60.0683 -57.9383 61.9763 -177.854 57.9073 177.8219 -62.0085 179.8959 -0.1295 0.0035 179.9781 -179.8906 0.091 -0.0118 179.9698 179.9901 0.0027 0.0166 -179.9708 0.0143 -179.9994 -179.9677 0.0187 -179.9891 0.0168 -0.0004 -179.9945 -0.0084 -179.995 179.9858 -0.0008 -179.9616 0.0383 0.0444 -179.9557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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= 16653 NPrTT= 83146 LenC2= 11824 LenP2D= 36129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.62D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00276 0.00302 0.00307 0.00309 0.00315 0.00331 0.00404 0.00500 0.00730 0.01010 0.01113 0.01679 0.01877 0.01931 0.02014 0.02042 0.02050 0.02069 0.02089 0.02104 0.02130 0.02148 0.03375 0.03406 0.03409 0.03414 0.03421 0.03469 0.03483 0.03731 0.04766 0.04769 0.04770 0.04773 0.04788 0.04793 0.04812 0.04836 0.05460 0.05484 0.05557 0.05738 0.07207 0.08322 0.08405 0.08418 0.08427 0.08438 0.08439 0.08441 0.08656 0.09951 0.10610 0.11057 0.12237 0.12255 0.12273 0.12282 0.12287 0.12288 0.12318 0.12465 0.13496 0.15355 0.15970 0.16000 0.16000 0.16001 0.16002 0.16019 0.16027 0.16090 0.16277 0.21713 0.21812 0.21903 0.21909 0.21911 0.21911 0.21927 0.21956 0.22150 0.22378 0.22905 0.23451 0.24580 0.24901 0.25001 0.25523 0.27361 0.28285 0.28944 0.28984 0.29000 0.29008 0.29044 0.29178 0.29441 0.29813 0.31913 0.32275 0.32714 0.32772 0.32856 0.32856 0.32874 0.32887 0.32903 0.32907 0.32908 0.32911 0.32919 0.32923 0.32937 0.32952 0.33091 0.33305 0.33340 0.33736 0.33899 0.33974 0.34128 0.34145 0.34171 0.34301 0.34351 0.34833 0.35589 0.35876 0.36631 0.38748 0.40499 0.41291 0.43889 0.44564 0.45350 0.46860 0.51692 0.52997 0.82929 RFO step: Lambda=-1.05788439D-08. 1 2 0.00026484 0.00000015 0.00000010 0.00000009 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 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 2.80155 2.63484 2.64171 2.77135 2.39511 2.92017 2.91996 2.09775 2.09805 2.92036 2.09822 2.09818 2.91923 2.09878 2.09807 2.92027 2.09825 2.09821 2.91857 2.09194 2.09846 2.92125 2.09828 2.09833 2.89013 2.09277 2.09666 2.91784 2.09620 2.09630 2.09508 2.09684 2.08936 2.09107 2.09115 2.67942 2.68691 2.66248 2.06446 2.65396 2.06455 2.71166 2.67896 2.79143 2.07107 2.10222 2.07767 2.09143 2.09141 2.06402 2.06190 1.97731 1.90777 1.90676 1.90716 1.90698 1.85380 1.97892 1.90672 1.90755 1.90627 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0.00009 0.00011 0.00002 0.00004 -0.00009 -0.00004 -0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 -0.00005 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00005 -0.00003 -0.00007 2.80154 2.63487 2.64171 2.77135 2.39514 2.92019 2.91997 2.09774 2.09805 2.92037 2.09822 2.09817 2.91924 2.09878 2.09807 2.92029 2.09824 2.09820 2.91860 2.09193 2.09845 2.92126 2.09828 2.09832 2.89015 2.09277 2.09666 2.91786 2.09620 2.09629 2.09509 2.09684 2.08936 2.09107 2.09113 2.67940 2.68692 2.66245 2.06447 2.65395 2.06455 2.71167 2.67896 2.79143 2.07107 2.10220 2.07767 2.09142 2.09141 2.06402 2.06182 1.97732 1.90777 1.90676 1.90713 1.90701 1.85378 1.97895 1.90672 1.90754 1.90628 1.90658 1.85358 1.97645 1.90574 1.90637 1.90960 1.90756 1.85413 1.97852 1.90671 1.90728 1.90670 1.90686 1.85361 1.96697 1.91576 1.90760 1.90378 1.90733 1.85928 1.97884 1.90802 1.90852 1.90546 1.90537 1.85343 1.98742 1.91860 1.91359 1.89830 1.87805 1.86347 1.97242 1.90491 1.90502 1.91186 1.91179 1.85408 1.87217 1.90083 1.90358 1.94281 1.93983 1.90373 1.94704 1.93701 1.93710 1.88121 1.88117 1.87748 2.00240 2.17059 2.11020 2.08718 2.05735 2.13865 2.06892 2.11864 2.09562 2.15452 2.02332 2.10534 2.06159 2.12464 2.09695 2.13313 2.11106 2.03899 2.15909 2.10764 2.01646 1.83278 1.93927 1.93978 1.91725 1.91703 1.91622 -3.13140 1.04715 -1.02878 3.14143 -0.00093 -0.00202 3.13796 -3.13874 -1.06685 1.07254 -3.13982 -1.00935 1.01190 1.01214 -3.14057 -1.11932 -1.00949 1.12098 -3.14095 3.13557 1.00324 -1.01746 -1.01604 3.13482 1.11412 1.00538 -1.12695 3.13554 3.13692 1.00620 -1.01493 1.00619 -1.12452 3.13753 -1.01428 3.13819 1.11706 -3.13632 1.02125 -1.01197 -1.00615 -3.13177 1.11820 1.01738 -1.10824 -3.14146 -3.14064 -1.01034 1.01200 -1.00992 1.12037 -3.14046 1.01097 3.14127 -1.11957 3.13344 -1.01491 1.02852 -1.01737 1.11747 -3.12229 1.00895 -3.13940 -1.09598 3.14089 1.00901 -1.01043 1.00916 -1.12272 3.14103 -1.01000 3.14131 1.12187 1.14088 -3.06449 -0.93858 -1.00509 1.07273 -3.08455 -3.01758 -0.93977 1.18614 -3.14068 -1.04251 1.04433 -1.01270 1.08547 -3.11088 1.01443 3.11260 -1.08375 -3.14096 0.00035 0.00138 -3.14050 -3.14152 0.00030 -0.00075 3.14108 3.13893 -0.00098 -0.00236 3.14091 -0.00029 -3.14089 3.14107 0.00047 -3.14006 0.00011 -0.00002 3.14014 0.00067 3.14131 -3.13952 0.00112 3.14026 -0.00204 -0.00279 3.13810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.001057 0.000265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.815600e-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 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 14 14 15 15 16 16 17 18 18 19 20 21 21 21 12 14 17 21 20 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 38 39 40 41 42 15 16 17 43 19 44 18 19 20 45 46 47 48 49 1.4825 1.3943 1.3979 1.4665 1.2674 1.5453 1.5452 1.1101 1.1102 1.5454 1.1103 1.1103 1.5448 1.1106 1.1102 1.5453 1.1103 1.1103 1.5444 1.107 1.1105 1.5459 1.1104 1.1104 1.5294 1.1074 1.1095 1.5441 1.1093 1.1093 1.1087 1.1096 1.1056 1.1065 1.1066 1.4179 1.4219 1.4089 1.0925 1.4044 1.0925 1.4349 1.4176 1.4772 1.096 1.1124 1.0995 1.1067 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 1 1 1 10 10 38 11 11 11 40 40 41 1 1 15 14 14 17 14 14 19 2 2 15 17 17 19 16 16 18 3 3 18 2 2 2 47 47 48 1 2 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 10 38 39 38 39 39 40 41 42 41 42 42 15 16 16 17 43 43 19 44 44 15 18 18 19 20 20 18 45 45 18 46 46 47 48 49 48 49 49 118.2595 118.1383 113.2917 109.3071 109.2492 109.272 109.262 106.2147 113.384 109.2469 109.2948 109.2213 109.24 106.203 113.2419 109.19 109.2276 109.4115 109.2956 106.2342 113.36 109.2449 109.2807 109.2465 109.2549 106.2046 112.6984 109.765 109.297 109.0795 109.2808 106.5301 113.3781 109.3217 109.3509 109.1747 109.1699 106.1943 113.8716 109.9282 109.6401 108.7649 107.6023 106.7691 113.0109 109.1431 109.1497 109.5418 109.5377 106.2307 107.267 108.908 109.0676 111.3124 111.1463 109.0775 111.5564 110.985 110.9866 107.7853 107.7825 107.5721 114.7299 124.365 120.9051 119.587 117.8766 122.5364 118.5408 121.3882 120.071 123.4494 115.924 120.6266 118.1215 121.7318 120.1466 122.2191 120.9548 116.8261 123.707 120.7615 115.5315 105.0091 111.1115 111.1424 109.85 109.8373 109.7925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 17 17 17 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 1 1 16 16 1 1 15 15 14 14 43 43 14 14 44 44 2 2 15 15 17 17 20 20 17 17 19 1 1 1 1 1 2 2 2 2 2 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 12 12 14 14 17 17 21 21 21 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 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 10 38 39 15 16 15 18 47 48 49 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 1 38 39 1 38 39 1 38 39 40 41 42 40 41 42 40 41 42 17 43 17 43 19 44 19 44 2 18 2 18 18 45 18 45 19 20 19 20 16 45 16 45 3 46 3 -179.397 60.02 -58.9231 179.9619 -0.0868 -0.1064 179.8002 -179.8438 -61.1345 61.446 -179.8864 -57.8209 57.9891 58.0022 -179.9323 -64.1224 -57.8299 64.2356 -179.9544 179.6547 57.4831 -58.2952 -58.2143 179.6141 63.8358 57.6054 -64.5663 179.6554 179.7327 57.6527 -58.1502 57.6529 -64.4271 179.77 -58.1122 179.8077 64.0049 -179.6856 58.5247 -57.9717 -57.6376 -179.4273 64.0763 58.3023 -63.4874 -179.9838 -179.9405 -57.8844 57.9882 -57.8614 64.1948 -179.9326 57.928 179.9841 -64.1432 179.5305 -58.1505 58.9294 -58.2927 64.0263 -178.8938 57.8075 -179.8736 -62.7936 179.9661 57.8183 -57.8866 57.8282 -64.3197 179.9755 -57.8619 179.9903 64.2854 65.3744 -175.5791 -53.7712 -57.5823 61.4642 -176.7279 -172.8893 -53.8428 67.9651 -179.9526 -59.7355 59.8327 -58.0284 62.1887 -178.2431 58.1178 178.3349 -62.0969 -179.9689 0.0135 0.0779 -179.9397 -179.991 0.02 -0.0425 179.9684 179.8474 -0.055 -0.1342 179.9634 -0.0163 -179.9602 179.9729 0.029 -179.9113 0.0081 -0.0018 179.9176 0.0381 179.9842 -179.8826 0.0635 179.9244 -0.1142 -0.1579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:13,21,11,9,7,5,4,6,8,10,19,16,12,15,20,18,14,17,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:49OOO1CCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1;s14;s14;s2s15;s17;s16s18;s3s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.754700 0.000000 6.386399 3.952898 0.000000 5.490319 9.460647 11.401053 0.000000 6.801638 10.722779 12.855938 1.534641 0.000000 4.410605 8.720636 10.617232 1.534682 2.535720 0.000000 7.961599 11.613530 13.746743 2.535861 1.534702 3.900757 0.000000 3.124906 7.548920 9.157653 2.533931 3.899246 1.534137 5.069792 0.000000 9.270141 12.914186 15.188530 3.900731 2.535881 5.071600 1.534472 6.396576 0.000000 2.345171 7.068684 8.545142 3.898049 5.069660 2.533941 6.395848 1.533446 7.605539 0.000000 10.465062 13.897295 16.151313 5.073058 3.902028 6.399505 2.537197 7.606989 1.535272 8.916436 0.000000 1.469494 6.091973 7.110441 5.075127 6.398612 3.899349 7.610941 2.541329 8.918628 1.524879 10.148110 0.000000 11.765207 15.210069 17.573971 6.395790 5.070402 7.606119 3.897523 8.913537 2.534528 10.140054 1.527099 11.443686 0.000000 1.362639 3.691684 5.030029 6.680648 8.046847 5.708931 9.122869 4.347447 10.477436 3.644806 11.606575 2.438408 12.945934 0.000000 2.307988 2.447385 4.821264 7.286751 8.582645 6.411326 9.596435 5.192369 10.912631 4.625884 11.998956 3.678725 13.315469 1.408716 0.000000 2.458829 4.169634 4.234920 7.509281 8.939448 6.559073 9.985814 5.092394 11.387272 4.356736 12.487525 2.883618 13.863973 1.407961 2.465056 0.000000 3.589643 1.369162 3.639323 8.575921 9.903907 7.760561 10.855735 6.488766 12.199028 5.934041 13.230233 4.833951 14.571271 2.399053 1.394968 2.805603 0.000000 4.159236 2.331077 2.362738 9.269311 10.675872 8.440209 11.623075 7.043293 13.022216 6.430161 14.041639 5.105262 15.425505 2.801289 2.461345 2.442980 1.419411 0.000000 3.689946 3.621746 2.843803 8.762300 10.208725 7.880925 11.194790 6.411091 12.617130 5.731412 13.666243 4.273236 15.064325 2.405153 2.819639 1.391899 2.421540 1.404738 0.000000 5.632598 2.736970 1.216058 10.675140 12.091456 9.893249 12.989444 8.488495 14.401316 7.898951 15.375040 6.550929 16.773197 4.274896 3.812734 3.785301 2.526285 1.473655 2.496522 0.000000 5.004345 1.451466 5.399886 9.206912 10.338856 8.522587 11.201227 7.544118 12.410494 7.157007 13.381095 6.452617 14.626426 4.260821 2.854828 5.098302 2.423330 3.679217 4.841914 4.184891 0.000000 5.338830 8.881777 11.006752 1.107346 2.175981 2.176550 2.766964 2.764395 4.194538 4.192036 5.192324 5.192324 6.578135 6.424280 6.861113 7.332192 8.098889 8.866709 8.494760 10.227603 8.558135 0.000000 5.804654 9.845748 11.445637 1.107136 2.175891 2.177142 2.765836 2.766724 4.193841 4.192896 5.191408 5.203845 6.577332 6.917591 7.654960 7.568413 8.884658 9.434029 8.811345 10.813784 9.729960 1.765849 0.000000 7.177798 11.367282 13.332014 2.176780 1.107087 2.767387 2.175777 4.194970 2.766294 5.190281 4.195287 6.584742 5.190196 8.469484 9.127000 9.282632 10.471996 11.175927 10.604840 12.616900 11.046810 3.093540 2.540523 0.000000 6.807211 10.543595 12.957307 2.176583 1.107144 2.767777 2.175759 4.193871 2.766400 5.190522 4.195072 6.576308 5.190223 8.072028 8.472622 9.091422 9.814439 10.701587 10.343559 12.118412 10.030318 2.539231 3.093283 1.765850 0.000000 4.970782 9.501828 11.188557 2.175749 2.766370 1.107074 4.194069 2.177702 5.190408 2.766811 6.582106 4.197206 7.686348 6.290306 7.123406 7.019115 8.473384 9.064115 8.387236 10.528639 9.368856 3.093191 2.540149 2.535766 3.090803 0.000000 4.419559 8.499920 10.740474 2.175485 2.765463 1.107476 4.193563 2.176409 5.189596 2.767737 6.581357 4.184840 7.685528 5.744873 6.263779 6.765313 7.646636 8.473360 8.055463 9.926866 8.146018 2.538954 3.093490 3.089036 2.535001 1.766535 0.000000 8.181111 11.929229 13.783462 2.767238 2.176406 4.194939 1.107096 5.189690 2.175868 6.579076 2.768342 7.696784 4.190251 9.297411 9.878691 10.029919 11.101046 11.754585 11.232841 13.103391 11.634946 3.090636 2.534848 2.539543 3.093023 4.393511 4.734949 0.000000 7.858010 11.147243 13.421480 2.767103 2.176324 4.195136 1.107120 5.188810 2.175898 6.579226 2.768044 7.689573 4.190232 8.936907 9.277553 9.853286 10.483110 11.304647 10.986591 12.624238 10.674696 2.535829 3.088698 3.092966 2.539240 4.735483 4.393516 1.765782 0.000000 2.841958 6.801448 8.657462 2.772913 4.198575 2.178754 5.196460 1.109155 6.585717 2.169865 7.694048 2.763510 9.051349 3.935121 4.567401 4.822990 5.836301 6.498546 6.035892 7.912917 6.727977 2.540445 3.100840 4.741028 4.395106 3.097006 2.536860 5.378489 5.076261 0.000000 3.647192 8.022081 9.210276 2.761350 4.191348 2.176037 5.185324 1.106956 6.577212 2.178716 7.683336 2.790311 9.042355 4.701000 5.694083 5.177566 6.887975 7.255599 6.475796 8.658945 8.169710 3.081157 2.531401 4.395044 4.733162 2.544910 3.093549 5.066239 5.362241 1.768892 0.000000 9.550981 13.455306 15.594843 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9.296326 4.250869 5.278174 2.811278 6.685656 2.183615 7.819260 1.109502 9.201019 2.143905 10.374345 4.579796 5.742972 4.997495 7.000197 7.304146 6.399629 8.744967 8.366845 4.789469 4.438997 5.154833 5.462030 2.579788 3.141052 6.805220 7.043750 3.093106 2.530974 7.735731 7.947438 1.779450 0.000000 10.607238 13.967516 16.355252 5.280374 4.251301 6.687118 2.809157 7.820224 2.178251 9.193148 1.109260 10.376773 2.181829 11.755877 12.128657 12.671618 13.357562 14.193157 13.842015 15.518770 13.370837 5.461815 5.160666 4.442793 4.786524 6.806284 7.041806 2.580417 3.132638 7.957807 7.738439 2.533382 3.093293 9.463517 9.285369 0.000000 10.403008 13.424754 16.181922 5.283782 4.252403 6.690975 2.809817 7.827163 2.178379 9.201378 1.109316 10.388761 2.181817 11.539419 11.731971 12.602881 12.954671 13.932610 13.735241 15.244846 12.666751 5.169378 5.461277 4.784587 4.445469 7.036453 6.816826 3.132671 2.581823 7.765214 7.947423 3.093421 2.533220 9.304082 9.462601 1.774517 0.000000 2.119487 6.412318 7.042213 6.086730 7.338194 4.758114 8.657042 3.536984 9.920118 2.191056 11.233365 1.108670 12.496533 2.753303 4.068313 2.847000 5.101331 5.172448 4.190702 6.558310 6.865399 6.279043 6.245190 7.419370 7.450422 4.889403 4.925419 8.766899 8.797169 3.841573 3.806661 9.979271 10.006925 2.523732 2.457539 11.315320 11.340007 0.000000 2.122227 6.407527 7.029326 5.276945 6.686372 4.251091 7.820937 2.804366 9.202401 2.189667 10.383888 1.109598 11.742399 2.748498 4.066174 2.835079 5.095860 5.162814 4.178416 6.547102 6.862916 5.451883 5.159209 6.812594 7.039018 4.455190 4.782380 7.739458 7.944282 3.105045 2.581560 9.293081 9.465289 3.092371 2.549379 10.319870 10.475454 1.806798 0.000000 12.684646 15.922306 18.580223 7.362898 6.099691 8.671805 4.781829 9.942188 3.540348 11.238849 2.204777 12.516351 1.105643 13.875001 14.156665 14.883367 15.406919 16.344382 16.065362 17.678439 15.179771 7.470304 7.463844 6.263604 6.268310 8.782364 8.794075 4.938918 4.940168 10.036452 10.015422 3.818838 3.819355 11.343274 11.332235 2.529901 2.530427 13.412639 12.580304 0.000000 12.114800 15.772041 18.221737 6.723232 5.317194 7.858785 4.284174 9.236861 2.843459 10.407988 2.198253 11.767288 1.106549 13.379119 13.815084 14.317226 15.125598 15.986307 15.575352 17.374850 15.127400 7.076886 6.842772 5.196893 5.498737 7.772012 7.986571 4.473284 4.815281 9.510678 9.321642 2.615930 3.164512 10.513355 10.351598 2.548503 3.108355 12.582678 11.850301 1.787262 0.000000 11.935860 15.290759 18.065724 6.726509 5.318819 7.862834 4.285072 9.243407 2.844257 10.416054 2.198301 11.778592 1.106587 13.188657 13.466422 14.256570 14.769171 15.754401 15.480413 17.129463 14.505177 6.852756 7.074096 5.494601 5.203578 7.976434 7.788530 4.815336 4.474606 9.349661 9.497459 3.165361 2.617007 10.370000 10.512668 3.108374 2.547912 12.605757 11.987463 1.787261 1.785594 0.000000 2.529918 2.777890 5.870362 6.747413 8.092534 6.101075 8.972676 4.897667 10.352963 4.742405 11.353348 4.010885 12.733352 2.156942 1.092466 3.441989 2.198685 3.476595 3.912765 4.737932 2.576594 6.168315 7.076622 8.749215 8.034155 6.953228 6.016530 9.219487 8.549282 4.052552 5.348845 10.873104 10.311826 4.637176 5.795075 11.546647 11.020524 4.477280 4.479350 13.469670 13.193763 12.733403 0.000000 2.786464 5.331812 4.953182 7.508467 8.939565 6.458935 10.063384 4.984507 11.466090 4.116952 12.629845 2.598018 14.008338 2.198491 3.465933 1.092513 3.936296 3.454232 2.168780 4.677464 6.216168 7.533238 7.432815 9.116868 9.201220 6.709877 6.811768 10.004306 10.086278 5.005242 4.874679 11.603342 11.675052 4.644058 4.487524 12.580026 12.646519 2.359921 2.344377 14.833230 14.157447 14.217500 4.346363 0.000000 4.659255 4.547533 2.540993 9.674599 11.163225 8.761955 12.171922 7.240915 13.632498 6.515170 14.699447 4.988751 16.133327 3.435191 3.916609 2.181035 3.425546 2.147823 1.095961 2.670912 5.854799 9.527493 9.565396 11.446050 11.416582 9.127019 9.077279 12.082216 12.059881 7.027973 7.099620 13.863372 13.844827 6.927862 6.985371 14.622532 14.605365 4.748029 4.733520 16.897014 16.363819 16.348855 5.008500 2.515572 0.000000 6.262350 2.410102 2.070323 11.156759 12.626466 10.501345 13.429865 9.058432 14.900668 8.648857 15.800779 7.318980 17.259362 4.911205 4.124349 4.667181 2.719978 2.199105 3.477499 1.112449 3.789989 10.646397 11.204054 13.195661 12.727446 11.185416 10.616148 13.465634 13.013149 8.410088 9.122963 15.384503 14.990880 8.786954 9.458179 15.828586 15.447002 7.338801 7.328345 17.920993 17.710952 17.368949 4.851330 5.617195 3.768769 0.000000 6.149444 2.048086 5.899429 9.940128 11.204638 9.555519 11.823063 8.446332 13.163326 8.412160 13.936248 7.605085 15.306700 5.351647 3.939079 6.122751 3.328079 4.448990 5.726075 4.670604 1.099453 9.143377 10.253743 12.013620 11.082451 10.496377 9.405106 12.084354 11.164710 7.485824 8.819848 13.857577 13.064102 8.245460 9.463877 14.156108 13.381356 7.945006 7.941565 15.902915 15.937537 15.249433 3.670547 7.207864 6.595582 3.935109 0.000000 4.801731 2.131853 6.057229 8.213561 9.510607 7.913315 10.100700 6.810119 11.478126 6.957642 12.248238 6.258167 13.650627 4.205943 2.855468 5.190317 2.780192 4.115629 5.125795 4.809279 1.106736 7.412476 8.483140 10.322390 9.463527 8.876499 7.849744 10.317523 9.464086 5.813195 7.139817 12.158326 11.443738 6.890938 8.032380 12.425160 11.727807 6.783753 6.537020 14.250854 14.257193 13.650133 2.371517 6.217584 6.118776 4.415597 1.805551 0.000000 4.806726 2.132231 6.060952 8.768618 9.993161 8.208882 10.774892 7.153651 12.075388 6.967058 12.990477 6.264335 14.319041 4.211172 2.858714 5.196071 2.782842 4.119524 5.130949 4.812924 1.106729 8.053452 9.196261 10.745764 9.787280 9.113795 7.950195 11.122318 10.204434 6.248715 7.678100 12.704579 11.910104 6.664648 8.012375 13.277411 12.520303 6.543483 6.787783 15.005200 14.885984 14.210924 2.372277 6.223816 6.124234 4.419026 1.805405 1.810862 0.000000 0.6554648 0.0595407 0.0561937 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= 243 243 243 243 243 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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= 16653 NPrTT= 83146 LenC2= 11766 LenP2D= 35853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.78D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 241 241 241 241 241 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -926.650743209154 -926.735034449456 -0.084291240302 -927.003743511636 -0.268709062180 -923.759474910385 3.244268601250 -926.796237769509 -3.036762859124 -927.105636822432 -0.309399052923 -927.120474906129 -0.014838083696 -927.122800018399 -0.002325112270 -927.123368599846 -0.000568581447 -927.123387449568 -0.000018849722 -927.123567269110 -0.000179819542 -927.123567911264 -0.000000642154 -927.123568256902 -0.000000345638 -927.123570277830 -0.000002020928 -927.123570536114 -0.000000258284 -927.123570545459 -0.000000009345 -927.123570545605 -0.000000000146 -927.123570545630 -0.000000000025 -927.123570546 18 9.232875802677e+02 -5.188609850672e+03 1.823617633026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23297164e+00 7.99404077e-02 9.27006017e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012928796 0.001049127 0.002855419 -0.007109152 -0.010457335 0.005054519 -0.049286242 0.030233288 -0.048925087 0.001443469 0.003349687 0.005140014 -0.001564319 -0.003641870 -0.005189995 -0.002145983 -0.003659170 -0.004660745 0.001720936 0.003457206 0.005083580 -0.000945129 0.000061456 0.003926158 -0.000293850 -0.003764893 -0.004904611 0.001615184 0.007676672 -0.001573535 0.001155282 -0.000010715 0.000319848 0.000393865 -0.001422009 0.011988126 0.005027468 -0.003170806 -0.002083526 -0.003773397 -0.007022907 0.003422319 -0.005893718 -0.000636663 -0.002379132 0.002534434 0.003459493 -0.001655908 -0.003735598 0.001847977 -0.003199859 -0.000069590 0.003064451 -0.002535664 -0.008538663 0.004001193 -0.007363800 0.040490446 -0.023239892 0.038864537 -0.012305948 -0.004775048 -0.002110722 -0.000471066 -0.001340356 0.001209520 0.000449012 0.001601266 -0.001157235 0.000463077 0.001656066 -0.001188854 -0.000515868 -0.001537888 0.001174687 0.000457852 0.001830975 -0.001158919 -0.000590949 -0.001400881 0.000960281 0.000476946 0.001566035 -0.001211298 -0.000479873 -0.001605356 0.001181281 0.000265400 0.000240872 0.001087494 0.000782988 0.001907764 -0.001182395 0.000550538 0.001811714 -0.001230301 -0.000496198 -0.001666266 0.001388405 -0.002151642 0.001392319 -0.004159553 0.001872359 0.000346623 -0.002187941 -0.000536945 0.001238149 -0.000646172 -0.001116321 -0.000662500 0.000783709 -0.000754846 0.004137216 -0.001977431 0.002220398 0.003046609 -0.003775830 0.005206413 -0.003823357 -0.002952682 0.001709927 0.006660461 -0.000298424 -0.000964647 -0.002178093 0.006439597 0.003957904 -0.001569923 0.003202208 0.002858809 0.005422989 -0.002856434 -0.000518741 -0.001445625 0.000933661 -0.001042649 -0.006153195 0.004530892 0.004869644 -0.003817378 0.005503725 0.007639273 -0.003902239 0.000244020 0.004210915 0.001844754 0.007272053 0.049286242 0.008804017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.137156920578 -927.137168783732 -0.000011863153 -927.137168780767 0.000000002965 -927.137168795504 -0.000000014737 -927.137168800547 -0.000000005043 -927.137168801787 -0.000000001240 -927.137168801791 -0.000000000004 -927.137168801804 -0.000000000014 -927.137168802 8 9.223538460691e+02 -5.154479586621e+03 1.807068212109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806926 -18.804370 -18.740880 -9.983245 -9.983036 -9.964959 -9.964122 -9.961373 -9.918109 -9.914274 -9.913087 -9.912472 -9.906769 -9.894137 -9.891874 -9.888963 -9.887512 -9.887438 -9.886176 -9.885341 -9.879077 -0.984092 -0.980671 -0.928511 -0.787822 -0.740255 -0.725516 -0.707840 -0.697947 -0.689848 -0.665951 -0.647069 -0.630355 -0.593563 -0.577992 -0.559014 -0.537516 -0.523309 -0.516477 -0.512758 -0.509262 -0.495851 -0.460556 -0.450774 -0.435286 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13233 0.85934 0.94426 0.91117 1.06235 1.11696 1.24999 0.26880 0.29199 0.43083 1.13231 0.85938 0.94366 0.90065 1.17951 1.06001 1.19440 0.37965 0.25405 0.37001 1.13256 0.85916 0.97716 0.86494 1.17958 1.18307 0.99457 0.34566 0.37745 0.31996 1.17431 0.81421 0.72335 0.62020 0.86321 0.88712 0.90117 0.06389 0.15334 0.18545 1.17431 0.81421 0.72362 0.61845 0.86167 0.88832 0.90104 0.06204 0.15325 0.18386 1.17431 0.81422 0.72341 0.62040 0.86106 0.88904 0.90199 0.05723 0.14728 0.18271 1.17431 0.81422 0.72385 0.61792 0.86324 0.88704 0.90086 0.05740 0.15352 0.18057 1.17429 0.81424 0.72385 0.61621 0.86281 0.89426 0.89982 0.06105 0.15329 0.16793 1.17432 0.81423 0.72488 0.61180 0.86152 0.88725 0.90038 0.05650 0.14514 0.17706 1.17428 0.81416 0.72330 0.63655 0.84998 0.89936 0.91703 0.04702 0.16011 0.19522 1.17431 0.81428 0.72448 0.60705 0.85644 0.88916 0.90311 0.04886 0.16002 0.17900 1.17443 0.81410 0.74604 0.63718 0.90493 0.75321 0.91875 0.11551 0.07993 0.17055 1.17426 0.81436 0.72496 0.68422 0.87249 0.91483 0.91123 0.14857 0.22806 0.22322 1.17449 0.81393 0.78046 0.30896 0.77601 0.90341 0.84083 -0.02152 -0.06296 0.09107 1.17422 0.81409 0.73904 0.55773 0.90780 0.88961 0.87018 0.15071 0.17463 0.25583 1.17428 0.81415 0.74305 0.53874 0.90109 0.90525 0.84554 0.02344 0.19627 0.22140 1.17448 0.81384 0.77574 0.34140 0.93059 0.77246 0.81668 0.00647 0.01463 0.09763 1.17428 0.81396 0.74863 0.44822 0.89627 0.88825 0.85003 -0.08212 -0.06309 0.09218 1.17441 0.81394 0.75414 0.58482 0.91972 0.87813 0.80042 0.12765 0.10088 0.18804 1.17460 0.81396 0.79060 0.49067 0.87222 0.88470 0.73649 0.11327 0.18127 0.15836 1.17435 0.81431 0.74905 0.69028 0.87824 0.87867 0.87719 0.15881 0.16633 0.14572 0.51368 0.29126 0.51376 0.29299 0.51375 0.29466 0.51376 0.29376 0.51378 0.29840 0.51365 0.29150 0.51363 0.29659 0.51364 0.29646 0.51221 0.26685 0.51349 0.29984 0.51353 0.29879 0.51353 0.29873 0.51100 0.27049 0.51061 0.29318 0.51418 0.29079 0.51417 0.29097 0.51490 0.26240 0.51357 0.27676 0.51138 0.27306 0.51093 0.27935 0.51092 0.27946 0.51053 0.22419 0.51594 0.22669 0.50888 0.21798 0.51182 0.28061 0.51254 0.23806 0.51129 0.26187 0.51129 0.26167 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268025 -0.273630 -0.234113 -0.386246 -0.380769 -0.371638 -0.372944 -0.367765 -0.353087 -0.417021 -0.356714 -0.314634 -0.696200 0.395334 -0.533842 -0.363202 0.256070 0.233403 -0.342159 -0.216135 -0.532942 0.195058 0.193250 0.191590 0.192476 0.187818 0.194846 0.189789 0.189903 0.220941 0.186671 0.187680 0.187741 0.218509 0.196208 0.195031 0.194858 0.222698 0.209673 0.215558 0.209718 0.209620 0.265274 0.257371 0.273137 0.207568 0.249398 0.226836 0.227039 0.00000 2.40486810e+00 1.95560506e-02 8.01411609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1126 0.0497 2.0370 6.4432 -188.0272 -113.9487 -127.4047 4.7694 -14.8424 -9.1600 -44.9003 29.1782 15.7222 4.7694 -14.8424 -9.1600 393.6171 -10.7893 5.3285 -71.1740 -18.0068 95.8131 -23.0897 -10.9776 11.7112 25.7634 -27291.8018 -1633.2031 -583.7406 32.1595 -556.1306 17.3988 83.0871 251.4636 135.0369 -3905.3033 -3950.3544 -353.4698 -76.7538 40.0663 16.8547 0 -927.1371688 4.776E-9 6.613E-6 -33.3822928,21.6932574,11.6890354,3.5459375,-11.0349421,-6.8102047 C01 [X(C18H28O3)] 2.4048681 0.0195561 0.8014116 @ 0.000017838 -0.000010105 -0.000016064 0.000000056 -0.000002276 0.000010231 -0.000022811 0.000013383 -0.000016399 -0.000002831 -0.000000175 -0.000000170 0.000001184 -0.000003099 0.000001793 -0.000001129 -0.000000719 0.000002769 -0.000002345 0.000000003 -0.000000551 0.000000776 -0.000005475 -0.000004855 0.000004469 -0.000001928 0.000000674 -0.000001064 0.000012131 0.000005934 -0.000005892 -0.000000519 -0.000003257 -0.000008101 -0.000000973 0.000020978 0.000010622 -0.000005682 0.000005333 -0.000021691 -0.000003817 0.000011610 -0.000005251 -0.000002631 0.000003820 -0.000001250 0.000002072 -0.000003795 0.000010301 0.000006311 -0.000008242 -0.000006595 0.000003550 -0.000005373 0.000007347 0.000003465 0.000000817 0.000026016 -0.000020349 0.000026527 0.000004126 -0.000001682 -0.000008138 -0.000000622 0.000004287 -0.000002589 0.000001159 -0.000000908 0.000001956 0.000000662 0.000000400 0.000001595 -0.000000937 -0.000000747 -0.000003446 0.000001197 0.000000483 0.000003367 0.000000013 -0.000000818 -0.000000233 0.000001357 -0.000000714 0.000000293 -0.000000668 0.000004878 -0.000002976 0.000000719 0.000003394 -0.000002729 0.000000553 -0.000001181 0.000005078 0.000000725 0.000000367 0.000000722 -0.000000921 -0.000000969 -0.000005085 0.000000152 -0.000001700 -0.000000910 0.000003891 -0.000000758 0.000006281 0.000000043 0.000000656 -0.000001660 0.000002029 0.000004564 -0.000003047 -0.000004162 0.000001816 -0.000002520 0.000002086 0.000001805 0.000002634 -0.000000361 0.000003655 -0.000001682 -0.000003611 -0.000001130 -0.000001068 0.000000707 -0.000000126 -0.000007529 -0.000000516 -0.000002952 0.000003110 -0.000002352 -0.000000860 0.000001665 -0.000001276 0.000001128 0.000002483 -0.000005570 0.000008853 -0.000010509 0.000001692 -0.000003680 -0.000002648 -0.000000076 0.000001102 0.000000774 0.000000309 -0.000002329 -0.000004970 264.19079999999985 AuxInfo=1/0/N:13,21,11,9,7,5,4,6,8,10,19,16,12,15,20,18,14,17,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:49OOO1CCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1;s14;s14;s2s15;s17;s16s18;s3s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000287529 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:13,21,11,9,7,5,4,6,8,10,19,16,12,15,20,18,14,17,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:49OOO1CCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1;s14;s14;s2s15;s17;s16s18;s3s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4686.inp" -scrdir="/scratch/" chk=000287529-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287529 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000136 0.000031 0.077771 0.024618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.037898e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1497.9203681722 266 616 266 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 49 49 49 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 0 264.19079999999985 AuxInfo=1/0/N:13,21,11,9,7,5,4,6,8,10,19,16,12,15,20,18,14,17,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:49OOO1CCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1;s14;s14;s2s15;s17;s16s18;s3s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.840186 0.000000 6.503784 4.089906 0.000000 5.418666 9.367324 11.556253 0.000000 6.814014 10.760465 13.064039 1.545290 0.000000 4.409319 8.794719 10.778812 1.545173 2.581427 0.000000 7.940274 11.529113 13.955788 2.582976 1.545389 3.965272 0.000000 3.010613 7.486531 9.260919 2.580269 3.963359 1.544789 5.163233 0.000000 9.316681 12.949390 15.445905 3.966060 2.582661 5.164079 1.545339 6.509802 0.000000 2.425470 7.248834 8.679100 3.956885 5.152955 2.571566 6.502063 1.544438 7.735568 0.000000 10.493119 13.839076 16.412434 5.166292 3.966551 6.511979 2.583322 7.746531 1.545860 9.068889 0.000000 1.482515 6.181092 7.199095 5.156089 6.496665 3.948143 7.738931 2.576067 9.065233 1.529392 10.322140 0.000000 11.849163 15.259530 17.880475 6.507600 5.159453 7.740860 3.961797 9.071599 2.576798 10.312313 1.544054 11.634696 0.000000 1.394299 3.748177 5.118939 6.668011 8.110299 5.756343 9.154729 4.303066 10.574048 3.737748 11.684723 2.469675 13.079653 0.000000 2.368239 2.471949 4.890929 7.217575 8.633292 6.475452 9.560885 5.119259 10.979753 4.781344 12.005240 3.736292 13.409911 1.417886 0.000000 2.490745 4.239741 4.301728 7.601722 9.064480 6.636235 10.129927 5.132523 11.561494 4.402984 12.680994 2.901813 14.085132 1.421851 2.470422 0.000000 3.671664 1.397932 3.713531 8.547402 9.985502 7.851405 10.855744 6.458691 12.296670 6.096040 13.268068 4.910682 14.695503 2.442981 1.408921 2.843825 0.000000 4.231005 2.401502 2.422056 9.317713 10.799338 8.541917 11.713392 7.061675 13.179741 6.548444 14.176700 5.162638 15.621255 2.840016 2.470634 2.470847 1.434948 0.000000 3.739047 3.695293 2.897564 8.863757 10.350072 7.975254 11.348928 6.460312 12.807613 5.797279 13.870855 4.304740 15.302550 2.429442 2.821160 1.404416 2.446720 1.417642 0.000000 5.708119 2.822998 1.267438 10.736578 12.227730 10.003499 13.093996 8.517164 14.573833 8.015876 15.525142 6.607248 16.985764 4.317006 3.831096 3.812718 2.543759 1.477160 2.508998 0.000000 5.050337 1.466537 5.555137 8.980814 10.276101 8.529923 10.964866 7.387328 12.325191 7.318891 13.162151 6.508247 14.543191 4.286115 2.868564 5.144605 2.457360 3.749302 4.903603 4.288821 0.000000 5.239287 8.740580 11.222838 1.110083 2.180489 2.179931 2.813136 2.811065 4.256574 4.250057 5.287489 5.285629 6.691349 6.406874 6.750267 7.467376 8.049139 8.938529 8.646524 10.323607 8.235062 0.000000 5.646013 9.564209 11.482756 1.110243 2.179858 2.179921 2.810940 2.806202 4.251996 4.243557 5.282400 5.273954 6.685120 6.801006 7.429883 7.594735 8.694146 9.351062 8.826916 10.735399 9.291923 1.775731 0.000000 7.205731 11.432947 13.484477 2.179893 1.110330 2.808980 2.179647 4.248755 2.808753 5.265906 4.251996 6.665861 5.273583 8.530455 9.199939 9.368228 10.561964 11.274776 10.700458 12.719450 11.046073 3.095748 2.535453 0.000000 6.893899 10.755147 13.265882 2.180498 1.110309 2.811041 2.179875 4.254005 2.812633 5.273597 4.255298 6.677477 5.278501 8.221820 8.662315 9.267498 10.039613 10.937078 10.554296 12.375836 10.174647 2.536168 3.095780 1.775846 0.000000 4.999624 9.610983 11.291706 2.179272 2.805527 1.110627 4.248664 2.181806 5.275278 2.798043 6.684643 4.228155 7.811598 6.341060 7.219215 7.052689 8.578376 9.142146 8.432132 10.605493 9.447530 3.095075 2.537098 2.575135 3.128379 0.000000 4.525683 8.781476 11.016732 2.179481 2.812333 1.110249 4.254549 2.180024 5.285777 2.801316 6.694206 4.234395 7.823862 5.906340 6.507478 6.905519 7.913566 8.709260 8.232937 10.177851 8.400552 2.532555 3.095139 3.136180 2.584958 1.776399 0.000000 8.094257 11.686109 13.891605 2.809555 2.179964 4.251355 1.110343 5.277420 2.179940 6.678318 2.811414 7.815492 4.250425 9.248964 9.718853 10.121688 10.968237 11.736576 11.317017 13.089582 11.217576 3.133349 2.580259 2.536452 3.095401 4.441953 4.787195 0.000000 7.822852 11.029697 13.685466 2.814002 2.180415 4.255701 1.110326 5.285976 2.180038 6.688015 2.812063 7.829782 4.251257 8.970404 9.217094 10.033850 10.471929 11.418347 11.184513 12.761890 10.366205 2.587566 3.137241 3.095558 2.534372 4.785908 4.447721 1.775888 0.000000 2.656960 6.675715 8.827799 2.819889 4.262964 2.183671 5.295584 1.107008 6.704094 2.174509 7.842098 2.808776 9.218354 3.870425 4.423420 4.915286 5.771036 6.539679 6.143821 7.977352 6.452697 2.595877 3.139448 4.793178 4.457930 3.098567 2.536650 5.469618 5.183426 0.000000 3.409317 7.738130 9.174807 2.809603 4.249907 2.180196 5.280080 1.110455 6.686117 2.179678 7.823024 2.809575 9.197814 4.512877 5.421218 5.127901 6.658299 7.111872 6.415439 8.521817 7.769206 3.136646 2.577817 4.439151 4.787057 2.537355 3.095989 5.158058 5.465156 1.777099 0.000000 9.605866 13.512238 15.801421 4.253304 2.812144 5.281167 2.180928 6.686507 1.110359 7.810473 2.179478 9.186131 2.802378 10.898430 11.429568 11.799702 12.767984 13.570599 13.090852 14.987244 12.973234 4.790048 4.443770 2.580967 3.137357 5.156094 5.465191 2.536363 3.096233 7.052285 6.806659 0.000000 9.379287 12.949547 15.621372 4.257111 2.813427 5.285692 2.181328 6.694232 1.110389 7.819817 2.179437 9.199303 2.802579 10.663991 11.006972 11.725386 12.345115 13.297219 12.977389 14.702767 12.245327 4.452994 4.789405 3.133041 2.586583 5.456237 5.171535 3.096462 2.536581 6.833631 7.043105 1.775831 0.000000 2.630771 7.234682 8.969202 4.254117 5.281464 2.808811 6.692102 2.185790 7.826731 1.107448 9.210449 2.157586 10.384313 3.963323 4.825944 4.794562 6.176285 6.763200 6.142694 8.230184 7.172010 4.452206 4.786153 5.454450 5.166499 3.126599 2.581651 7.040342 6.822749 2.537712 3.098833 7.944090 7.753009 0.000000 3.377397 8.213893 9.296325 4.250869 5.278174 2.811279 6.685656 2.183615 7.819261 1.109502 9.201019 2.143904 10.374345 4.579796 5.742973 4.997494 7.000196 7.304145 6.399628 8.744967 8.366845 4.789469 4.438997 5.154834 5.462030 2.579789 3.141052 6.805221 7.043751 3.093106 2.530973 7.735732 7.947439 1.779450 0.000000 10.607237 13.967516 16.355252 5.280374 4.251301 6.687117 2.809157 7.820223 2.178251 9.193147 1.109259 10.376773 2.181829 11.755877 12.128657 12.671619 13.357562 14.193157 13.842015 15.518770 13.370837 5.461816 5.160666 4.442792 4.786524 6.806283 7.041805 2.580416 3.132638 7.957807 7.738439 2.533382 3.093292 9.463517 9.285369 0.000000 10.403008 13.424754 16.181921 5.283782 4.252403 6.690974 2.809818 7.827163 2.178379 9.201378 1.109317 10.388760 2.181818 11.539418 11.731971 12.602881 12.954671 13.932609 13.735240 15.244846 12.666751 5.169379 5.461278 4.784587 4.445469 7.036452 6.816826 3.132671 2.581823 7.765214 7.947423 3.093421 2.533219 9.304082 9.462602 1.774518 0.000000 2.119487 6.412318 7.042213 6.086730 7.338195 4.758115 8.657043 3.536985 9.920118 2.191057 11.233366 1.108671 12.496533 2.753304 4.068314 2.847000 5.101331 5.172448 4.190702 6.558310 6.865399 6.279044 6.245190 7.419370 7.450422 4.889404 4.925420 8.766900 8.797170 3.841573 3.806661 9.979272 10.006926 2.523732 2.457539 11.315321 11.340007 0.000000 2.122227 6.407528 7.029326 5.276945 6.686373 4.251092 7.820937 2.804367 9.202401 2.189667 10.383888 1.109598 11.742399 2.748498 4.066174 2.835079 5.095861 5.162814 4.178416 6.547101 6.862917 5.451883 5.159209 6.812594 7.039018 4.455191 4.782380 7.739458 7.944282 3.105045 2.581561 9.293082 9.465290 3.092372 2.549379 10.319870 10.475454 1.806798 0.000000 12.684646 15.922306 18.580223 7.362898 6.099691 8.671804 4.781829 9.942188 3.540348 11.238849 2.204777 12.516351 1.105643 13.875001 14.156666 14.883367 15.406920 16.344381 16.065362 17.678440 15.179771 7.470305 7.463844 6.263604 6.268310 8.782363 8.794075 4.938918 4.940169 10.036452 10.015422 3.818838 3.819354 11.343274 11.332235 2.529901 2.530427 13.412640 12.580304 0.000000 12.114799 15.772041 18.221737 6.723233 5.317194 7.858785 4.284174 9.236861 2.843459 10.407988 2.198252 11.767288 1.106549 13.379119 13.815084 14.317227 15.125598 15.986307 15.575352 17.374850 15.127400 7.076887 6.842773 5.196893 5.498737 7.772012 7.986570 4.473284 4.815282 9.510678 9.321642 2.615930 3.164512 10.513355 10.351598 2.548503 3.108355 12.582679 11.850301 1.787262 0.000000 11.935860 15.290759 18.065724 6.726509 5.318818 7.862834 4.285072 9.243407 2.844257 10.416054 2.198301 11.778592 1.106587 13.188657 13.466423 14.256570 14.769171 15.754401 15.480413 17.129463 14.505178 6.852756 7.074097 5.494601 5.203579 7.976433 7.788530 4.815336 4.474607 9.349661 9.497460 3.165360 2.617006 10.370000 10.512669 3.108374 2.547912 12.605757 11.987463 1.787260 1.785594 0.000000 2.529918 2.777891 5.870362 6.747413 8.092534 6.101075 8.972677 4.897667 10.352963 4.742405 11.353348 4.010885 12.733352 2.156942 1.092466 3.441989 2.198685 3.476595 3.912764 4.737932 2.576595 6.168314 7.076622 8.749215 8.034155 6.953228 6.016530 9.219487 8.549282 4.052552 5.348846 10.873104 10.311827 4.637176 5.795075 11.546648 11.020525 4.477280 4.479350 13.469670 13.193763 12.733404 0.000000 2.786464 5.331812 4.953182 7.508467 8.939565 6.458935 10.063384 4.984507 11.466089 4.116952 12.629844 2.598018 14.008338 2.198491 3.465933 1.092513 3.936296 3.454232 2.168780 4.677463 6.216167 7.533237 7.432814 9.116868 9.201220 6.709877 6.811767 10.004306 10.086277 5.005242 4.874679 11.603342 11.675052 4.644058 4.487523 12.580025 12.646518 2.359921 2.344377 14.833230 14.157446 14.217500 4.346362 0.000000 4.659255 4.547533 2.540993 9.674599 11.163225 8.761956 12.171922 7.240915 13.632498 6.515170 14.699447 4.988751 16.133326 3.435191 3.916609 2.181034 3.425546 2.147823 1.095961 2.670912 5.854799 9.527492 9.565395 11.446050 11.416581 9.127019 9.077278 12.082215 12.059880 7.027972 7.099619 13.863372 13.844828 6.927862 6.985370 14.622532 14.605365 4.748028 4.733519 16.897014 16.363819 16.348855 5.008499 2.515572 0.000000 6.262350 2.410102 2.070323 11.156759 12.626466 10.501345 13.429865 9.058433 14.900669 8.648858 15.800779 7.318981 17.259362 4.911205 4.124348 4.667181 2.719978 2.199105 3.477499 1.112449 3.789989 10.646396 11.204054 13.195661 12.727445 11.185416 10.616148 13.465634 13.013148 8.410088 9.122963 15.384503 14.990880 8.786954 9.458179 15.828585 15.447001 7.338801 7.328345 17.920993 17.710952 17.368949 4.851330 5.617195 3.768770 0.000000 6.149443 2.048086 5.899429 9.940128 11.204638 9.555519 11.823064 8.446333 13.163327 8.412161 13.936248 7.605086 15.306700 5.351647 3.939079 6.122751 3.328078 4.448989 5.726075 4.670604 1.099453 9.143376 10.253743 12.013620 11.082451 10.496377 9.405106 12.084354 11.164709 7.485823 8.819849 13.857577 13.064103 8.245460 9.463877 14.156108 13.381355 7.945006 7.941565 15.902915 15.937537 15.249433 3.670547 7.207864 6.595582 3.935109 0.000000 4.801730 2.131853 6.057229 8.213561 9.510607 7.913315 10.100701 6.810119 11.478127 6.957642 12.248239 6.258167 13.650627 4.205943 2.855467 5.190317 2.780192 4.115628 5.125793 4.809279 1.106735 7.412476 8.483140 10.322390 9.463527 8.876499 7.849744 10.317523 9.464086 5.813195 7.139818 12.158326 11.443739 6.890938 8.032379 12.425161 11.727807 6.783753 6.537020 14.250854 14.257193 13.650134 2.371517 6.217583 6.118775 4.415596 1.805551 0.000000 4.806726 2.132231 6.060952 8.768618 9.993161 8.208883 10.774893 7.153652 12.075389 6.967059 12.990478 6.264336 14.319041 4.211172 2.858714 5.196071 2.782842 4.119523 5.130949 4.812924 1.106729 8.053452 9.196261 10.745764 9.787280 9.113795 7.950195 11.122318 10.204434 6.248715 7.678101 12.704580 11.910104 6.664649 8.012375 13.277411 12.520303 6.543483 6.787783 15.005200 14.885984 14.210925 2.372277 6.223816 6.124234 4.419026 1.805404 1.810862 0.000000 C18H28O3 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 0 264.19079999999985 AuxInfo=1/0/N:13,21,11,9,7,5,4,6,8,10,19,16,12,15,20,18,14,17,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:49OOO1CCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1;s14;s14;s2s15;s17;s16s18;s3s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6554648 0.0595407 0.0561937 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= 16653 NPrTT= 83146 LenC2= 11766 LenP2D= 35853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.78D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 241 241 241 241 241 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -926.682326022479 -926.728823258632 -0.046497236153 -926.984883166059 -0.256059907427 -923.777025802581 3.207857363477 -926.804094081025 -3.027068278443 -927.116339481328 -0.312245400304 -927.132813476583 -0.016473995255 -927.136264270567 -0.003450793984 -927.137090350923 -0.000826080356 -927.137122525053 -0.000032174130 -927.137125388676 -0.000002863622 -927.137105652131 0.000019736545 -927.137107804420 -0.000002152290 -927.137107038252 0.000000766168 -927.137107994349 -0.000000956097 -927.137108019907 -0.000000025557 -927.137108020561 -0.000000000654 -927.137108020708 -0.000000000147 -927.137108020701 0.000000000007 -927.137108021 19 9.223540053969e+02 -5.154479810189e+03 1.807068328599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234556 IEndB= 234556 NGot= 402653184 MDV= 402506291 LenX= 402506291 LenY= 402435094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.60D+02 1.84D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 3.05D+02 3.27D+00. 147 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 6.99D-01 8.79D-02. 145 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 5.21D-04 2.59D-03. 71 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 5.31D-08 2.17D-05. 5 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.99D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.09D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 664 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.350 -12.607 208.090 -26.624 -10.336 147.980 473.069 -29.669 371.254 -76.776 -34.346 258.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4350.700S 2018-04-15T10:15:43.000+02:00 -18.80692 -18.80436 -18.74088 -9.98324 -9.98303 -9.96496 -9.96412 -9.96137 -9.91811 -9.91428 -9.91308 -9.91247 -9.90677 -9.89414 -9.89187 -9.88896 -9.88751 -9.88744 -9.88617 -9.88534 -9.87908 -0.98409 -0.98067 -0.92851 -0.78783 -0.74026 -0.72551 -0.70784 -0.69794 -0.68985 -0.66595 -0.64707 -0.63035 -0.59356 -0.57799 -0.55901 -0.53752 -0.52331 -0.51648 -0.51276 -0.50926 -0.49585 -0.46055 -0.45077 -0.43528 -0.42910 -0.42674 -0.42430 -0.41180 -0.40387 -0.39099 -0.38827 -0.38035 -0.37661 -0.36719 -0.36554 -0.35797 -0.35431 -0.35052 -0.34837 -0.33179 -0.32898 -0.32747 -0.32140 -0.30996 -0.30464 -0.30162 -0.29925 -0.29724 -0.29061 -0.28623 -0.28256 -0.27792 -0.27580 -0.27201 -0.26708 -0.25773 -0.21650 -0.20135 -0.18676 -0.08624 -0.03798 0.00391 0.02973 0.04301 0.07339 0.07947 0.08416 0.08446 0.08939 0.09432 0.10390 0.10814 0.11102 0.12114 0.12656 0.13477 0.13790 0.13956 0.14477 0.14540 0.15167 0.15530 0.15650 0.15938 0.15962 0.16159 0.16927 0.17155 0.17424 0.17758 0.18003 0.18272 0.18672 0.19216 0.19477 0.19576 0.20072 0.21042 0.21208 0.21674 0.22104 0.23095 0.23408 0.23500 0.24147 0.24613 0.24949 0.25452 0.26348 0.26762 0.27138 0.27908 0.28218 0.28744 0.29384 0.29551 0.30168 0.30535 0.30698 0.30813 0.31161 0.31596 0.32106 0.32735 0.33861 0.33912 0.34503 0.34963 0.36475 0.37128 0.37486 0.37910 0.38045 0.38645 0.39622 0.39918 0.40832 0.41284 0.41816 0.42002 0.42381 0.43147 0.43700 0.44622 0.45061 0.45390 0.46151 0.47187 0.48539 0.50004 0.51109 0.51191 0.51801 0.51997 0.53807 0.54740 0.54938 0.56622 0.58241 0.60408 0.62231 0.63086 0.65223 0.67351 0.69264 0.72512 0.73900 0.75579 0.76826 0.78440 0.80513 0.81524 0.83376 0.84378 0.84761 0.85922 0.86962 0.88840 0.90097 0.92155 0.92402 0.94377 0.94982 0.97157 0.97382 0.98280 0.98868 0.99926 1.01288 1.02007 1.02215 1.03413 1.04016 1.05551 1.06855 1.07928 1.08420 1.08978 1.09931 1.10222 1.12016 1.12399 1.14350 1.15406 1.15620 1.17114 1.17190 1.17888 1.18719 1.19442 1.21993 1.23977 1.25837 1.28917 1.30278 1.31144 1.34904 1.38119 1.44822 1.46046 1.54796 1.67524 1.76053 1.82475 22.25830 22.47401 22.49652 22.51192 22.52117 22.55898 22.56200 22.57893 22.59194 22.62017 22.64463 22.66453 22.67762 22.68076 22.68704 22.69121 22.71407 22.77608 41.52900 41.54950 41.56910 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268025 -0.273644 -0.234101 -0.386278 -0.380811 -0.371671 -0.372961 -0.367745 -0.353141 -0.417171 -0.356657 -0.314640 -0.696240 0.395504 -0.533920 -0.363358 0.256040 0.233502 -0.342146 -0.216187 -0.532819 0.195076 0.193264 0.191609 0.192490 0.187836 0.194859 0.189799 0.189918 0.220962 0.186686 0.187698 0.187756 0.218555 0.196250 0.195033 0.194858 0.222683 0.209673 0.215555 0.209722 0.209624 0.265294 0.257389 0.273123 0.207574 0.249371 0.226807 0.227005 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 O C C C C C C C C C C C C C C C C C C -0.268025 -0.273644 -0.234101 0.002062 0.003288 0.011025 0.006756 0.039904 0.022313 -0.002367 0.033233 0.117716 -0.061338 0.395504 -0.268626 -0.105969 0.256040 0.233502 -0.069023 -0.008613 0.170364 0.00000 2.38176430e+00 2.32420909e-01 -8.36515713e-01 2.99350011e+02 -1.26074978e+01 2.08089730e+02 -2.66236693e+01 -1.03355004e+01 1.47979720e+02 -9.0525 -1.4361 -0.0013 0.0005 0.0009 5.0198 10.1516 14.2545 27.1114 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.3496 14.2284 26.0763 41.1285 45.2461 67.0811 78.8871 86.5650 100.8415 108.9664 114.0301 121.4230 138.6947 140.5076 151.3122 173.8679 176.2187 197.1975 210.0659 231.8883 237.8983 245.8037 265.9756 283.3423 324.2983 349.7248 375.0254 398.5728 427.2841 464.4719 466.5794 481.5196 503.9391 593.8541 629.0452 631.9967 711.8346 721.0267 723.0729 725.0103 737.5850 761.9381 791.5491 810.3992 814.6363 853.8528 854.7490 882.0279 888.7629 904.3737 942.0816 966.4085 968.4751 986.6201 999.5019 1001.2011 1011.1768 1018.5045 1028.9304 1059.4747 1073.1731 1079.5395 1080.7224 1092.8822 1108.8052 1112.7805 1124.0563 1145.4095 1152.8335 1166.7599 1185.8697 1201.4071 1207.5204 1216.8475 1230.6137 1251.2780 1260.6266 1261.0786 1275.9513 1278.5553 1282.0088 1288.1169 1291.2843 1297.2540 1299.1733 1320.7079 1344.3940 1353.4101 1355.3676 1356.2812 1366.5644 1370.2416 1387.6344 1398.7393 1422.1043 1448.8418 1450.6301 1459.4436 1459.5549 1463.2786 1466.7131 1467.8543 1468.7635 1473.1477 1475.2375 1477.3005 1479.7374 1485.4563 1488.4775 1493.3853 1562.1659 1587.5408 1624.6185 2948.5176 2949.4615 2950.6145 2954.3023 2955.3389 2956.8263 2960.5668 2966.0485 2967.8179 2968.0251 2971.1831 2979.3603 2982.9377 2988.3538 2997.0123 3009.9132 3019.4713 3024.6784 3032.0609 3040.0487 3055.1673 3058.9911 3067.7118 3070.5529 3131.4651 3144.4642 3176.4935 3180.4003 3.1829 5.7885 2.3124 2.7854 4.1313 1.9690 4.0678 2.4431 3.4997 2.8026 3.8414 2.7167 2.6577 2.6343 2.0425 3.3789 3.2217 2.4687 2.4840 1.1136 2.3985 3.2940 1.8470 3.7456 4.0120 3.2535 4.5476 4.1674 3.7417 2.8611 2.8308 5.7631 3.4733 4.4811 4.6276 4.7981 3.0154 1.0600 2.7439 1.1033 1.2291 1.4044 2.2407 1.4420 1.6704 1.7651 1.9362 1.9559 1.8466 1.6372 2.0722 1.4445 1.7935 4.9498 1.6552 3.2602 2.0136 1.5948 2.7755 2.5000 2.4128 2.3581 2.0488 2.0236 2.3191 1.2584 2.8167 1.6937 1.3667 2.0308 1.7561 1.2600 1.7078 1.4295 1.3036 1.3309 1.7005 2.7860 1.5242 1.0900 1.1503 1.1193 1.1832 1.1252 1.1215 1.3543 1.4727 1.6896 1.6765 1.8089 1.6014 1.3464 1.2164 2.5704 2.1359 1.1071 1.6289 1.0715 1.0730 1.0658 1.0787 1.1978 1.0784 1.0806 1.0952 1.0426 1.0851 1.0910 1.0928 2.1635 8.9963 5.6114 6.7585 1.0586 1.0587 1.0591 1.0594 1.0861 1.0559 1.0596 1.0629 1.0327 1.0589 1.0365 1.0632 1.0959 1.0972 1.0997 1.1017 1.1026 1.1043 1.1026 1.1045 1.1031 1.1043 1.1008 1.0992 1.1002 1.0893 1.0940 1.0913 0.0000 0.0007 0.0009 0.0028 0.0050 0.0052 0.0149 0.0108 0.0210 0.0196 0.0294 0.0236 0.0301 0.0306 0.0276 0.0602 0.0589 0.0566 0.0646 0.0353 0.0800 0.1173 0.0770 0.1772 0.2486 0.2345 0.3768 0.3901 0.4025 0.3637 0.3631 0.7873 0.5197 0.9311 1.0789 1.1291 0.9002 0.3247 0.8452 0.3417 0.3940 0.4804 0.8271 0.5580 0.6531 0.7582 0.8334 0.8965 0.8594 0.7889 1.0836 0.7949 0.9911 2.8388 0.9743 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49.7859 20.9613 3.5902 4.8706 9.2845 8.2731 0.3770 0.5472 3.4185 189.4930 0.1611 8.7873 2.3524 29.8459 182.0163 0.0873 13.2509 2.2269 4.8209 1.3407 10.7062 124.3051 274.2616 1.8789 2.9609 0.3956 1.6697 3.1177 0.1431 3.7392 0.9451 0.2318 0.3835 3.1897 10.0807 4.2219 23.3977 11.1457 114.0741 29.6715 13.4496 26.7914 0.0107 0.1491 0.0308 0.5388 83.0453 28.2423 1.4723 17.6770 12.4041 1.3589 3.9299 32.6378 20.2044 37.1094 534.4302 212.8957 1.6729 0.0394 3.0814 0.1199 79.2989 18.2496 34.6987 11.2471 53.5737 187.1427 37.0537 48.9691 1.5995 2.9622 2.2912 3.1545 15.4451 18.7664 24.4260 109.9872 127.5692 41.8538 100.6575 54.4487 19.6842 0.3064 11.3816 2.7345 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 0.03 0.08 0.04 0.03 -0.02 0.05 -0.09 -0.01 -0.11 0.07 -0.02 -0.02 0.02 -0.01 -0.07 0.04 -0.02 -0.06 0.05 -0.01 -0.10 0.06 -0.05 0.07 -0.05 -0.01 -0.07 0.03 -0.05 0.04 -0.02 -0.02 -0.05 0.01 -0.08 0.19 -0.14 0.01 -0.01 0.01 0.05 0.00 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