Gaussian 09 GINC-KIMIK2068 CBGUSER 000179191 EM64L-G09RevD.01 8-Oct-2017 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 274.2087999999998 0 1 AuxInfo=1/0/N:6,7,8,22,20,21,15,13,18,19,16,12,10,5,11,17,14,9,4,3,1,2/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:45O1ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s1s3;s9;s10;s11;s11;s2s12;s13;s14s15;s2;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s3;s10;s10;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27525.inp" -scrdir="/scratch/" chk=000179191.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 000179191 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 16 16 14 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 9 14 17 5 9 34 5 6 7 8 23 24 25 26 27 28 29 30 31 32 33 10 11 35 36 12 13 14 37 15 38 16 16 39 40 18 19 20 41 21 42 22 43 22 44 45 1.218 1.3929 1.3978 1.4807 1.3981 1.0171 1.5606 1.5404 1.5354 1.539 1.1114 1.1175 1.0942 1.0958 1.0955 1.0944 1.0975 1.0958 1.0964 1.094 1.0999 1.5252 1.5007 1.1098 1.115 1.4033 1.4023 1.3976 1.0867 1.4 1.0894 1.4037 1.3943 1.0912 1.0875 1.3984 1.403 1.3981 1.0936 1.395 1.088 1.3983 1.0901 1.4014 1.0903 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 9 5 5 5 6 6 7 3 3 3 4 4 23 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 1 1 3 9 9 9 11 11 35 10 10 12 11 11 14 11 11 15 2 2 12 13 13 16 14 14 15 2 2 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 9 34 34 6 7 8 7 8 8 4 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 10 10 11 35 36 35 36 36 12 13 13 14 37 37 15 38 38 12 16 16 16 39 39 15 40 40 18 19 19 20 41 41 21 42 42 22 43 43 22 44 44 21 45 45 119.6418 120.0435 115.3184 119.9935 107.2387 110.2109 110.3165 109.7024 109.3236 110.001 113.3106 108.0246 108.7797 110.2373 109.6163 106.6387 112.0111 111.5737 111.1789 107.6909 107.207 106.9176 111.5435 111.3909 112.0925 107.4924 107.1983 106.8488 110.8592 111.7179 112.2543 107.2328 106.5724 107.9288 122.3107 122.6288 114.955 110.8906 110.4335 108.0165 111.9637 110.7931 104.4981 119.8372 119.9615 120.1855 118.1214 121.1937 120.6624 120.2543 119.9417 119.8038 123.404 113.7061 122.7801 120.7528 119.645 119.6005 117.8949 120.0794 122.0253 123.2653 113.8386 122.7092 117.9688 121.2833 120.7348 118.0445 120.0159 121.9381 120.5749 119.5042 119.9201 120.4737 119.6389 119.887 120.2273 119.9659 119.8064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 9 9 9 34 34 34 5 5 34 34 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 1 3 3 3 9 9 35 35 36 36 10 10 13 13 10 10 12 12 11 11 37 37 11 11 38 38 2 2 12 12 13 13 39 39 2 2 19 19 2 2 18 18 17 17 41 41 17 17 42 42 18 18 43 43 19 19 44 44 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 17 17 5 5 5 5 5 5 9 9 9 9 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 12 16 18 19 4 23 24 4 23 24 1 10 1 10 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 35 36 11 35 36 12 13 12 13 12 13 14 37 14 37 15 38 15 38 2 16 2 16 16 39 16 39 15 40 15 40 14 40 14 40 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 45 31.759 -151.9613 38.8923 -145.9621 100.25 -137.3178 -21.9334 -55.5994 66.8329 -177.7828 15.3901 -168.2534 170.1112 -13.5322 -176.5059 62.2993 -54.7896 -57.1401 -178.3349 64.5762 64.5253 -56.6695 -173.7584 -59.2847 61.5328 -179.2068 -178.9765 -58.159 61.1014 60.322 -178.8605 -59.6001 -171.8689 -51.7559 67.911 -54.0118 66.1011 -174.232 66.2787 -173.6084 -53.9415 175.2735 55.7334 -65.6667 57.5825 -61.9576 176.6422 -62.9368 177.5231 56.123 -117.2175 118.073 4.3632 66.4388 -58.2707 -171.9805 -96.3261 82.2319 27.5125 -153.9295 143.7368 -37.7052 178.0611 -3.6558 -0.4936 177.7895 -179.0193 0.8515 -0.4664 179.4044 176.867 0.9191 -1.4256 -177.3734 1.0532 -179.4317 -178.8178 0.6973 -176.662 3.0917 -0.356 179.3977 -0.6414 179.61 179.8433 0.0947 174.8403 -3.8547 0.1185 -178.5764 -175.0634 4.4998 0.1128 179.676 -0.0611 -179.75 178.6413 -1.0476 -0.4039 179.7971 -179.9582 0.2428 -0.2269 179.9899 179.4607 -0.3225 0.4666 -179.7498 -179.7349 0.0487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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= 80731 LenC2= 14233 LenP2D= 44939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.27D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00223 0.00234 0.00289 0.00313 0.00391 0.00532 0.00750 0.01223 0.01597 0.01829 0.02035 0.02066 0.02072 0.02081 0.02090 0.02092 0.02100 0.02103 0.02109 0.02111 0.02112 0.02116 0.02124 0.02132 0.02227 0.02444 0.02542 0.03020 0.04017 0.04298 0.04627 0.04838 0.04954 0.05280 0.05369 0.05409 0.05467 0.05480 0.05537 0.05549 0.05722 0.05893 0.09861 0.10537 0.13218 0.13833 0.14209 0.14659 0.15088 0.15513 0.15797 0.15866 0.15971 0.15988 0.15999 0.16001 0.16001 0.16003 0.16012 0.16026 0.16052 0.16065 0.16080 0.16115 0.16182 0.16315 0.16639 0.20685 0.21708 0.21931 0.22009 0.22258 0.23194 0.23454 0.23482 0.24110 0.24232 0.24748 0.25267 0.26488 0.28270 0.28340 0.29118 0.29522 0.30060 0.30624 0.31868 0.31981 0.32364 0.32558 0.32655 0.33656 0.33938 0.34051 0.34157 0.34198 0.34267 0.34318 0.34372 0.34398 0.34580 0.34652 0.34708 0.34788 0.34830 0.34973 0.35049 0.35095 0.35177 0.35272 0.36833 0.41144 0.41651 0.41847 0.41992 0.44357 0.44999 0.45241 0.45418 0.45619 0.45872 0.46160 0.46285 0.46543 0.47524 0.49765 0.51407 0.73085 RFO step: Lambda=-4.20584531D-08. 1 2 3 0.00155945 0.00000106 0.00000000 0.00000058 0.00000006 0.00000006 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 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 2.39715 2.67455 2.68456 2.77815 2.60984 1.93182 2.95161 2.93127 2.92722 2.93250 2.09585 2.08759 2.09218 2.09053 2.08955 2.09040 2.08846 2.08890 2.08968 2.09281 2.09205 2.93102 2.86997 2.08813 2.08971 2.68003 2.68503 2.67247 2.06949 2.67175 2.07160 2.67015 2.66613 2.07002 2.06693 2.67290 2.66741 2.66942 2.06831 2.66895 2.06740 2.67351 2.07033 2.67352 2.07009 2.06919 2.12106 2.14409 2.07970 2.05903 1.87142 1.92049 1.92501 1.91727 1.91002 1.91908 1.99785 1.90295 1.85699 1.89979 1.91332 1.89009 1.94338 1.93912 1.93104 1.88565 1.88067 1.88160 1.93061 1.93821 1.93808 1.89166 1.88571 1.87761 1.92882 1.94242 1.94924 1.87918 1.87165 1.88959 2.15209 2.10057 2.03053 2.04005 1.84435 1.84139 1.93939 1.93497 1.85133 2.09926 2.10627 2.07764 2.09431 2.09114 2.09758 2.10099 2.08719 2.09485 2.15263 2.01580 2.11212 2.10550 2.09318 2.08450 2.07577 2.07947 2.12788 2.14052 2.02496 2.11422 2.07665 2.10221 2.10425 2.08101 2.07784 2.12433 2.10508 2.08234 2.09573 2.10208 2.08498 2.09613 2.08725 2.09755 2.09838 0.51105 -2.70794 0.72318 -2.50727 1.91264 -2.23824 -0.20333 -1.19958 0.93272 2.96763 0.01656 -3.12789 3.12912 -0.01534 3.13847 1.00444 -1.06005 -1.06013 3.08903 1.02454 1.06007 -1.07395 -3.13844 -1.05141 1.05135 3.14075 -3.13807 -1.03531 1.05409 1.03661 3.13937 -1.05441 -3.12890 -1.02773 1.06070 -1.07247 1.02870 3.11712 1.03056 3.13172 -1.06303 3.07601 0.98896 -1.12513 1.02126 -1.06579 3.10330 -1.08614 3.10999 0.99590 3.12667 0.95927 -0.99727 -0.01215 -2.17955 2.14710 -1.68889 1.44539 0.42939 -2.71952 2.48365 -0.66525 3.12969 -0.03032 -0.00471 3.11846 -3.13669 0.02377 -0.00232 -3.12504 3.06707 0.00699 -0.05603 -3.11611 0.00726 -3.13081 3.12990 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0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00008 -0.00004 0.00002 0.00006 -0.00008 0.00002 -0.00007 0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00069 0.00046 -0.00055 -0.00044 -0.00045 -0.00051 -0.00042 -0.00062 -0.00068 -0.00059 0.00003 0.00008 0.00020 0.00025 -0.00026 -0.00024 -0.00009 -0.00021 -0.00019 -0.00004 -0.00029 -0.00027 -0.00012 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00064 0.00070 0.00068 0.00067 0.00073 0.00071 0.00072 0.00078 0.00076 0.00012 0.00014 0.00012 0.00009 0.00011 0.00009 0.00004 0.00005 0.00004 0.00005 0.00006 0.00003 0.00000 0.00001 -0.00002 0.00079 0.00081 0.00077 0.00079 0.00083 0.00085 -0.00007 -0.00003 -0.00009 -0.00005 -0.00009 -0.00004 -0.00008 -0.00003 -0.00002 0.00021 -0.00006 0.00017 0.00012 0.00005 0.00007 0.00001 0.00006 0.00009 -0.00016 -0.00013 0.00000 -0.00004 0.00007 0.00003 0.00008 0.00002 -0.00004 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0.00001 0.00011 -0.00009 -0.00004 -0.00004 0.00002 0.00002 0.00007 -0.00008 0.00001 0.00020 -0.00015 -0.00005 -0.00001 0.00009 -0.00008 0.00004 -0.00010 0.00005 0.00004 -0.00006 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00031 -0.00092 -0.00089 -0.00088 -0.00095 -0.00089 -0.00143 -0.00150 -0.00144 -0.00004 0.00028 0.00051 0.00082 -0.00057 -0.00058 -0.00039 -0.00047 -0.00048 -0.00028 -0.00062 -0.00064 -0.00044 0.00000 -0.00001 -0.00001 -0.00005 -0.00006 -0.00006 -0.00001 -0.00002 -0.00002 0.00107 0.00117 0.00115 0.00110 0.00120 0.00117 0.00118 0.00127 0.00125 0.00016 0.00023 0.00018 0.00018 0.00025 0.00019 0.00009 0.00015 0.00010 -0.00053 -0.00062 -0.00048 -0.00084 -0.00093 -0.00078 0.00148 0.00152 0.00152 0.00157 0.00137 0.00142 0.00002 -0.00010 -0.00003 -0.00015 -0.00013 -0.00014 -0.00008 -0.00010 -0.00023 0.00015 -0.00010 0.00027 0.00007 0.00009 0.00008 0.00011 0.00018 0.00014 -0.00016 -0.00020 0.00005 0.00009 0.00003 0.00007 0.00008 0.00018 0.00006 0.00016 -0.00009 -0.00007 -0.00005 -0.00003 0.00000 -0.00002 -0.00010 -0.00012 -0.00001 0.00001 -0.00003 -0.00001 -0.00006 -0.00003 -0.00004 -0.00001 0.00007 0.00003 0.00005 0.00001 2.39724 2.67444 2.68448 2.77807 2.60990 1.93184 2.95159 2.93127 2.92723 2.93253 2.09586 2.08759 2.09221 2.09055 2.08955 2.09040 2.08843 2.08893 2.08968 2.09283 2.09203 2.93095 2.86995 2.08819 2.08970 2.68007 2.68499 2.67245 2.06948 2.67179 2.07160 2.67021 2.66610 2.07002 2.06694 2.67291 2.66749 2.66946 2.06832 2.66889 2.06741 2.67347 2.07034 2.67357 2.07009 2.06919 2.12130 2.14421 2.07973 2.05890 1.87139 1.92050 1.92498 1.91737 1.91009 1.91896 1.99785 1.90301 1.85720 1.89972 1.91321 1.89002 1.94339 1.93920 1.93101 1.88559 1.88069 1.88157 1.93052 1.93826 1.93805 1.89175 1.88570 1.87757 1.92874 1.94254 1.94904 1.87911 1.87181 1.88967 2.15214 2.10060 2.03044 2.04016 1.84429 1.84143 1.93943 1.93493 1.85120 2.09921 2.10626 2.07769 2.09429 2.09103 2.09772 2.10098 2.08719 2.09486 2.15273 2.01571 2.11208 2.10546 2.09321 2.08452 2.07584 2.07939 2.12788 2.14072 2.02481 2.11417 2.07665 2.10230 2.10417 2.08105 2.07774 2.12439 2.10512 2.08228 2.09575 2.10207 2.08499 2.09612 2.08722 2.09756 2.09839 0.51109 -2.70825 0.72226 -2.50816 1.91176 -2.23918 -0.20421 -1.20102 0.93123 2.96619 0.01653 -3.12762 3.12963 -0.01451 3.13789 1.00386 -1.06043 -1.06059 3.08856 1.02426 1.05945 -1.07459 -3.13888 -1.05141 1.05134 3.14074 -3.13812 -1.03537 1.05403 1.03661 3.13935 -1.05443 -3.12782 -1.02656 1.06185 -1.07137 1.02989 3.11830 1.03173 3.13300 -1.06178 3.07618 0.98919 -1.12495 1.02144 -1.06555 3.10349 -1.08605 3.11014 0.99600 3.12614 0.95865 -0.99775 -0.01298 -2.18047 2.14632 -1.68742 1.44691 0.43091 -2.71795 2.48502 -0.66383 3.12971 -0.03043 -0.00474 3.11831 -3.13682 0.02362 -0.00240 -3.12514 3.06684 0.00714 -0.05613 -3.11583 0.00733 -3.13072 3.12999 -0.00806 -3.06808 0.06144 -0.00226 3.12725 -0.00496 -3.13413 3.13310 0.00394 3.06227 -0.06649 0.01395 -3.11481 -3.06328 0.07483 -0.00906 3.12905 -0.00756 -3.14068 3.12118 -0.01193 -0.00231 -3.14080 -3.14033 0.00437 -0.00351 -3.14035 3.12954 -0.00730 0.00852 -3.13782 -3.13620 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.005945 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.006364e-07 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 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 9 14 17 5 9 34 5 6 7 8 23 24 25 26 27 28 29 30 31 32 33 10 11 35 36 12 13 14 37 15 38 16 16 39 40 18 19 20 41 21 42 22 43 22 44 45 1.2685 1.4153 1.4206 1.4701 1.3811 1.0223 1.5619 1.5512 1.549 1.5518 1.1091 1.1047 1.1071 1.1063 1.1057 1.1062 1.1052 1.1054 1.1058 1.1075 1.1071 1.551 1.5187 1.105 1.1058 1.4182 1.4209 1.4142 1.0951 1.4138 1.0962 1.413 1.4109 1.0954 1.0938 1.4144 1.4115 1.4126 1.0945 1.4123 1.094 1.4148 1.0956 1.4148 1.0954 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 5 5 9 5 5 5 6 6 7 3 3 3 4 4 23 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 1 1 3 9 9 9 11 11 35 10 10 12 11 11 14 11 11 15 2 2 12 13 13 16 14 14 15 2 2 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 9 34 34 6 7 8 7 8 8 4 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 10 10 11 35 36 35 36 36 12 13 13 14 37 37 15 38 38 12 16 16 16 39 39 15 40 40 18 19 19 20 41 41 21 42 42 22 43 43 22 44 44 21 45 45 121.5277 122.8476 119.1583 117.9736 107.2243 110.0358 110.2949 109.8514 109.4359 109.9551 114.4685 109.031 106.3977 108.8502 109.6254 108.2942 111.3474 111.1032 110.6404 108.0397 107.7545 107.8078 110.6156 111.0512 111.0437 108.3842 108.043 107.5789 110.5134 111.2924 111.6834 107.6691 107.2379 108.2655 123.3056 120.3537 116.3406 116.886 105.6735 105.5041 111.119 110.8653 106.0732 120.2786 120.6803 119.0399 119.9953 119.8136 120.1827 120.3779 119.5871 120.0261 123.3363 115.4969 121.0158 120.6362 119.9306 119.4328 118.9329 119.1449 121.9184 122.6425 116.0217 121.1358 118.9835 120.4479 120.5646 119.2331 119.0513 121.7153 120.6122 119.3096 120.0765 120.44 119.4603 120.0994 119.5904 120.1806 120.2284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 9 9 9 34 34 34 5 5 34 34 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 1 3 3 3 9 9 35 35 36 36 10 10 13 13 10 10 12 12 11 11 37 37 11 11 38 38 2 2 12 12 13 13 39 39 2 2 19 19 2 2 18 18 17 17 41 41 17 17 42 42 18 18 43 43 19 19 44 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 17 17 5 5 5 5 5 5 9 9 9 9 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 12 16 18 19 4 23 24 4 23 24 1 10 1 10 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 35 36 11 35 36 12 13 12 13 12 13 14 37 14 37 15 38 15 38 2 16 2 16 16 39 16 39 15 40 15 40 14 40 14 40 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 29.2808 -155.1534 41.4351 -143.6557 109.5864 -128.2414 -11.6499 -68.7311 53.4411 170.0327 0.949 -179.215 179.2853 -0.8787 179.821 57.5504 -60.7362 -60.7408 176.9886 58.7021 60.7376 -61.533 -179.8196 -60.2415 60.2378 179.9516 -179.7981 -59.3188 60.395 59.3936 179.8729 -60.4133 -179.2726 -58.8846 60.7736 -61.4481 58.9399 178.5981 59.0465 179.4346 -60.9073 176.2425 56.6631 -64.4653 58.514 -61.0654 177.8061 -62.2312 178.1894 57.0609 179.1453 54.9624 -57.1394 -0.6959 -124.8788 123.0195 -96.7665 82.8147 24.602 -155.8168 142.3029 -38.1159 179.3181 -1.7375 -0.2699 178.6745 -179.7191 1.3618 -0.1328 -179.0519 175.7302 0.4007 -3.2103 -178.5398 0.4158 -179.3824 179.3302 -0.4681 -175.7981 3.5123 -0.1205 179.1899 -0.2872 -179.5776 179.512 0.2217 175.4505 -3.8201 0.796 -178.4746 -175.508 4.2913 -0.5161 179.2832 -0.4333 -179.9465 178.8364 -0.6768 -0.1319 -179.9552 -179.9257 0.251 -0.1976 -179.9275 179.3118 -0.4181 0.4844 -179.7858 -179.6934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:6,7,8,22,20,21,15,13,18,19,16,12,10,5,11,17,14,9,4,3,1,2/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:45O1ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s1s3;s9;s10;s11;s11;s2s12;s13;s14s15;s2;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s3;s10;s10;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.812650 0.000000 2.293144 5.392585 0.000000 3.787363 6.097823 2.541056 0.000000 2.818666 6.368604 1.480714 1.560632 0.000000 4.750884 7.531118 3.844933 1.540414 2.496662 0.000000 3.530428 5.863313 2.994248 1.535421 2.539443 2.514988 0.000000 4.887317 5.233995 3.071036 1.539007 2.544006 2.512044 2.518441 0.000000 1.217988 5.707681 1.398083 3.459239 2.493999 4.706426 3.350199 4.226010 0.000000 2.411004 4.969092 2.465786 4.637479 3.843198 6.030673 4.351591 5.070358 1.525181 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5.187813 2.961966 5.104622 4.127265 1.398440 0.000000 8.252739 2.346806 6.442021 7.234292 7.351867 8.558463 7.440139 6.080273 7.052560 6.380546 5.465493 4.064075 6.256591 3.567823 5.928156 4.686241 1.402986 2.458542 0.000000 7.260216 3.704472 5.057945 5.370414 5.525229 6.448705 6.074159 4.033278 6.129525 6.070205 5.515488 4.315715 6.488406 4.331459 6.489736 5.522863 2.396752 1.398148 2.812823 0.000000 8.879800 3.629232 6.872320 7.576239 7.644177 8.775251 8.036633 6.304936 7.673603 7.162555 6.436778 5.047947 7.359726 4.759907 7.145840 5.944855 2.398869 2.815047 1.394958 2.427409 0.000000 8.437071 4.157434 6.269094 6.761719 6.835508 7.827071 7.444919 5.428120 7.268038 7.026734 6.458768 5.151785 7.460603 5.067775 7.387283 6.295239 2.765467 2.428817 2.427466 1.398343 1.401386 0.000000 3.667406 6.809874 2.108566 2.206953 1.111371 2.755556 3.506482 2.768393 3.291727 4.541908 5.089321 5.214511 5.941367 6.147845 6.790371 6.895653 6.349156 5.180978 7.454318 5.342071 7.544825 6.592438 0.000000 2.388744 7.267501 2.122897 2.203486 1.117492 2.685104 2.822104 3.509007 2.581147 4.092316 4.771473 5.356264 5.315142 6.313452 6.304093 6.763962 7.138617 6.150905 8.376938 6.634980 8.716195 7.934303 1.787501 0.000000 5.297917 7.963205 4.155242 2.198537 2.743850 1.094199 3.484648 2.780257 5.190274 6.525801 6.730702 6.834788 7.215073 7.396058 7.770316 7.862692 7.543301 6.261076 8.713433 6.361114 8.759533 7.686856 2.542137 3.010543 0.000000 4.493638 8.255513 4.127178 2.194317 2.756843 1.095812 2.762282 3.481703 4.732293 6.158933 6.412214 6.853851 6.624786 7.434915 7.254891 7.645930 8.123499 7.000868 9.417862 7.407592 9.698158 8.788362 3.136334 2.476970 1.768277 0.000000 5.604297 7.702707 4.701217 2.189147 3.473300 1.095509 2.779787 2.762521 5.532948 6.763907 6.656632 6.810492 6.820870 7.098976 7.137526 7.275859 7.510670 6.350971 8.775291 6.703216 9.007055 8.074149 3.763602 3.713915 1.762561 1.760570 0.000000 4.566142 6.143717 4.042218 2.188464 3.502241 2.727537 1.094418 2.830729 4.415979 5.313083 4.854969 5.196876 4.641964 5.300316 4.799247 5.132802 6.386865 5.583262 7.770354 6.434526 8.379426 7.798052 4.360659 3.780870 3.756694 3.033530 2.541079 0.000000 3.018507 6.669792 3.225096 2.188916 2.731550 2.823822 1.097530 3.483565 3.223881 4.358229 4.350905 5.083208 4.214551 5.586760 4.853280 5.513144 6.941686 6.169463 8.328023 7.029640 8.961208 8.390732 3.774287 2.563614 3.820518 2.626923 3.214894 1.767599 0.000000 3.370855 4.921076 2.755029 2.196303 2.870726 3.485596 1.095756 2.741188 2.937089 3.605225 3.102172 3.550145 3.058204 3.880451 3.479949 3.878859 5.255609 4.609871 6.653620 5.636332 7.381319 6.948986 3.865990 3.303724 4.354408 3.802426 3.766282 1.762838 1.761365 0.000000 5.732344 5.459423 4.089198 2.184561 3.505361 2.741409 2.794862 1.096407 5.135971 5.926775 5.433714 5.114668 5.778043 5.152678 5.831687 5.532899 5.138498 3.983008 6.352453 4.387159 6.588830 5.738914 3.762930 4.353601 3.096377 3.754947 2.536857 2.665592 3.825796 3.098470 0.000000 5.405436 5.735753 3.399916 2.193496 2.771018 2.788696 3.484348 1.094001 4.720541 5.592752 5.454700 5.065136 6.177296 5.473062 6.527753 6.212505 5.097592 3.748385 6.180000 3.762748 6.164524 5.103540 2.537663 3.773667 2.610083 3.803981 3.141559 3.839807 4.343427 3.755150 1.763418 0.000000 4.762260 4.157458 2.819698 2.204660 2.861398 3.490198 2.763085 1.099915 3.892845 4.432928 3.944053 3.486146 4.577816 3.756116 4.801812 4.438642 3.806748 2.669268 5.084760 3.329228 5.438217 4.715726 3.192193 3.895736 3.814259 4.357822 3.769225 3.175976 3.756523 2.529211 1.760643 1.774117 0.000000 3.187995 4.531735 1.017090 2.797821 2.124871 4.217683 3.302001 2.783574 2.100192 2.611916 2.804320 2.723470 3.896812 3.775123 4.704695 4.672219 4.272912 3.435447 5.442680 4.085957 5.857257 5.279144 2.510627 3.014331 4.466715 4.714565 4.951554 4.230676 3.802664 2.872169 3.793043 3.065012 2.235584 0.000000 3.120788 5.033559 2.750300 5.175555 4.205214 6.562516 5.158632 5.431827 2.177072 1.109781 2.174787 2.674266 3.409701 4.052071 4.578207 4.856921 5.167110 5.006133 6.074694 5.806848 6.740846 6.621179 4.666159 4.551806 6.902152 6.763986 7.356661 6.144217 5.252359 4.449880 6.366730 5.769685 4.744584 2.708480 0.000000 2.528271 5.769117 3.382922 5.460298 4.638052 6.768840 5.001872 6.056034 2.149767 1.115049 2.164177 3.368579 2.702353 4.519672 4.070023 4.833282 6.247584 6.165829 7.281132 7.160594 8.130246 8.076501 5.384848 4.661226 7.321251 6.748671 7.507220 5.938537 4.800321 4.287655 6.879088 6.620145 5.469076 3.685974 1.759130 0.000000 4.734975 2.728244 3.288952 4.976036 4.590065 6.486648 5.031022 4.532150 3.535281 2.739084 2.174768 1.086683 3.423528 2.164046 3.899316 3.438588 2.696549 2.740705 3.663219 3.726038 4.441886 4.467658 4.954150 5.394598 6.801480 7.044353 7.030852 5.760303 5.600477 4.160487 5.267597 4.871297 3.527332 2.486554 2.472130 3.693387 0.000000 3.505623 5.244515 4.263411 5.303545 5.192740 6.586896 4.223633 5.859731 3.275363 2.719050 2.162963 3.418154 1.089437 3.856544 2.159388 3.411819 6.132334 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5.850880 6.759808 6.655458 5.005725 4.522315 7.249125 6.951459 7.783984 6.612569 5.623958 4.895392 7.084143 6.447749 5.531266 3.381006 0.000000 2.693755 5.823320 3.186437 5.181661 4.480484 6.594592 4.733673 5.599643 2.132017 1.105825 2.173868 3.387476 2.744246 4.571284 4.121811 4.877926 6.317935 6.281543 7.327044 7.265738 8.184772 8.160258 5.269897 4.589455 7.146463 6.691698 7.276095 5.599351 4.834385 3.817450 6.392590 6.197459 4.894654 3.355641 1.766485 0.000000 4.580750 2.753334 3.853506 6.327010 5.132177 7.578120 6.780182 6.331530 3.624590 2.752463 2.180590 1.095125 3.441107 2.180955 3.919263 3.450519 2.739564 2.786011 3.719814 3.780147 4.512499 4.541195 5.175132 5.527884 7.594396 7.864924 8.468602 7.739764 7.089586 6.143244 7.363269 6.293505 5.682610 3.460298 2.458036 3.694175 0.000000 4.433123 5.321771 3.478174 4.816324 4.686609 6.365712 4.476402 4.515271 3.423064 2.759821 2.181443 3.440239 1.096241 3.911158 2.179858 3.445024 6.251373 6.354137 7.438749 7.622057 8.543838 8.629224 5.368341 5.304052 6.872355 6.854988 6.794454 5.012260 5.116048 3.444608 5.093448 5.144139 3.496099 3.026215 3.776290 2.572064 4.347747 0.000000 6.651703 4.559639 5.114299 6.219583 6.208603 7.676816 6.263828 5.317314 5.473585 4.731374 3.450724 3.919710 2.178143 3.424920 1.095408 2.170097 5.819991 6.216749 6.948514 7.620819 8.225564 8.524457 6.552706 7.080839 7.942547 8.415703 7.996841 6.605244 7.127895 5.397996 5.745685 5.617717 4.227081 4.260823 5.569436 4.837923 5.014584 2.508950 0.000000 7.570170 2.576030 5.884147 7.410728 7.005284 8.754922 7.869558 6.490979 6.314989 5.463479 3.944809 3.442274 3.455788 2.167536 2.195136 1.093773 3.927389 4.626406 4.891469 6.004144 6.209163 6.686520 6.999202 7.899936 8.732266 9.499314 9.257042 8.391771 8.677827 7.131286 7.125143 6.380222 5.550257 4.910595 5.947598 5.954369 4.339941 4.362828 2.527565 0.000000 5.868354 2.747908 4.295051 6.151704 5.038271 7.095656 7.147968 5.837507 4.861620 4.710649 3.922811 2.870964 4.716610 2.835016 4.692863 3.868832 2.183480 1.094503 3.451595 2.183065 3.927090 3.449510 4.529315 5.684171 6.732900 7.573745 7.973020 8.012901 7.626930 6.818156 6.855488 5.331972 5.449256 3.693753 4.724188 5.769147 2.696889 5.668951 5.630611 4.358735 0.000000 8.793075 2.587245 7.816502 10.046414 8.951744 11.210566 10.703127 9.648010 7.825029 6.854570 5.870926 4.505239 6.556156 3.859588 6.119953 4.842550 2.165423 3.441943 1.094021 3.922694 2.194574 3.455022 8.688294 9.490270 10.983157 11.654534 12.050986 11.560380 11.162765 10.062626 10.592728 9.318223 8.950970 7.169976 6.503939 7.618715 4.221665 7.627428 6.955853 4.821169 4.340492 0.000000 7.033520 4.650002 5.930166 7.636789 6.327082 8.229577 8.767996 7.606223 6.359406 6.434679 6.044652 4.971792 7.062275 5.130553 7.170021 6.300790 3.427394 2.170460 3.924510 1.095572 3.439962 2.180683 5.594160 6.681201 7.673269 8.504881 9.211553 9.701155 9.039246 8.628861 8.641798 6.962317 7.477940 5.651010 6.120301 7.534086 4.332986 7.964920 8.130988 6.707369 2.505533 5.018181 0.000000 9.630687 4.571616 8.840064 11.035528 9.752320 11.975769 11.865998 10.826350 8.854606 8.158767 7.479371 6.084477 8.424548 5.778440 8.195205 6.958990 3.427630 3.928172 2.171764 3.440017 1.095445 2.180829 9.302275 10.136086 11.596589 12.295667 12.919296 12.807977 12.191263 11.388407 11.843503 10.351784 10.329639 8.366830 7.601468 9.052643 5.435334 9.481587 9.118293 7.031909 5.022493 2.526343 4.348382 0.000000 8.870841 5.329789 8.068359 10.018860 8.657904 10.692403 11.038027 9.976533 8.240576 7.980751 7.545288 6.261950 8.624734 6.254562 8.610554 7.521958 3.913455 3.447068 3.445668 2.181302 2.181818 1.094970 8.022150 8.938859 10.173790 10.922164 11.687713 12.006355 11.270613 10.778791 11.019999 9.377401 9.723638 7.759460 7.434592 9.011761 5.476403 9.616614 9.592651 7.770174 4.353423 4.363579 2.514294 2.515395 0.000000 0.4234810 0.1340686 0.1221073 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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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= 80731 LenC2= 13545 LenP2D= 42086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.83D-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= 253 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.305081175800 -941.338166823990 -0.033085648191 -941.602421278795 -0.264254454805 -940.584174548641 1.018246730154 -941.665237809823 -1.081063261182 -941.762691388134 -0.097453578310 -941.768060543744 -0.005369155610 -941.768646805473 -0.000586261729 -941.768799870651 -0.000153065178 -941.768810689554 -0.000010818904 -941.769053654984 -0.000242965430 -941.769059369954 -0.000005714970 -941.769056492647 0.000002877308 -941.769060401382 -0.000003908735 -941.769060529839 -0.000000128458 -941.769060532635 -0.000000002796 -941.769060532867 -0.000000000232 -941.769060532928 -0.000000000061 -941.769060532917 0.000000000011 -941.769060533 19 9.379052600727e+02 -5.778442896438e+03 2.105316846918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. -5.02871249e-01 -1.15699125e+00 7.64191356e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 6 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 0.054845586 0.041853892 0.010329718 -0.006196218 -0.000965498 0.002147118 0.010178200 0.003299794 0.009450728 0.003914125 -0.000932559 -0.003547341 0.003869753 0.000683112 -0.006303985 0.000660563 0.000443059 0.001323201 0.000149678 0.004859689 0.000154828 -0.001088159 0.000691174 0.001949636 -0.040269743 -0.041909061 -0.016564543 -0.004284074 0.014316468 -0.015052641 0.000605955 0.001240882 -0.008203204 -0.000886693 0.001569916 0.001795692 0.003643037 0.006749570 0.002269429 -0.006874793 0.000086567 0.010776734 0.000948049 0.008314869 0.009755298 0.000079267 0.000614202 0.000104827 -0.012508711 0.003424487 0.000539129 0.004585013 0.002903650 0.003252863 -0.000220002 -0.000741008 -0.000038556 0.010058627 -0.004064534 -0.000417212 -0.008650917 -0.006492016 -0.005587126 0.000227452 -0.010534838 -0.005294337 -0.000414479 -0.000557617 0.002878476 -0.009686310 -0.002000312 -0.000351217 0.001871236 -0.006241583 -0.005561846 0.004114920 0.005492933 -0.001078004 -0.001890542 -0.002172305 0.006556895 -0.000018044 -0.003821390 0.007000803 0.004175792 0.003290357 -0.001122765 -0.005806697 0.001567703 -0.002111062 -0.000470337 -0.001335678 0.006184974 0.002604257 -0.006535447 -0.005629813 0.002119068 0.002997242 0.000323517 -0.005722973 0.000589703 -0.003230717 0.000510764 -0.003907601 0.003543208 0.002904527 -0.007061208 0.004347002 -0.000413053 -0.002610350 -0.005144292 0.002580532 0.003124846 -0.000855006 -0.000023088 0.001911678 0.002416479 -0.002975838 -0.001951149 0.001720958 -0.005509471 -0.000816757 -0.000395208 -0.002351819 0.002707086 0.000985915 0.003621847 -0.001800250 0.000287273 -0.002672978 -0.001869145 -0.001629025 0.000666693 -0.004412574 -0.001976802 0.054845586 0.009143494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -941.786971314152 -941.787028800062 -0.000057485910 -941.787029331398 -0.000000531336 -941.786999984388 0.000029347010 -941.786992313182 0.000007671205 -941.787004514123 -0.000012200941 -941.787005029777 -0.000000515653 -941.787005403524 -0.000000373747 -941.787005407081 -0.000000003557 -941.787005407341 -0.000000000260 -941.787005407405 -0.000000000065 -941.787005407417 -0.000000000012 -941.787005407 12 9.369197473678e+02 -5.595967577458e+03 2.014733002275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -18.809548 -18.724111 -14.022133 -9.996484 -9.979537 -9.976204 -9.932225 -9.926301 -9.921462 -9.919186 -9.918126 -9.918035 -9.917955 -9.916536 -9.916197 -9.914971 -9.914471 -9.913272 -9.913097 -9.886274 -9.883965 -9.876582 -0.990166 -0.938164 -0.840357 -0.796829 -0.782757 -0.741541 -0.720758 -0.698783 -0.687948 -0.673033 -0.652823 -0.620754 -0.615686 -0.612729 -0.585272 -0.564681 -0.551032 -0.534051 -0.524020 -0.500380 -0.490652 -0.466191 -0.449128 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22.692313 22.757430 22.771256 31.509218 41.570307 41.575053 29.115396 29.117659 22.045221 15.958481 15.956847 15.957117 15.955388 15.958041 15.955883 15.956130 15.954372 15.956554 15.953387 15.961171 15.954379 15.954670 15.954777 15.956261 15.954903 15.956601 15.956641 15.956575 2.549950 2.445048 2.085612 1.529847 1.541575 1.410438 1.577061 1.670457 1.623018 1.688352 1.643854 1.386631 1.433127 1.356615 1.676679 1.457237 1.554516 1.578236 1.567678 1.352661 1.388953 1.114203 1.261175 1.298278 1.380275 1.415382 1.508256 1.026583 1.310987 1.170619 1.105194 1.185789 1.194754 1.176557 1.205673 1.384724 1.392099 1.276026 1.572864 1.290054 1.334429 1.339716 1.483684 1.381643 1.273785 1.085080 1.367616 1.760037 1.455750 1.391072 1.369828 1.281728 1.190422 1.201565 1.365405 1.942701 1.799433 2.202486 1.384888 1.492263 1.432483 1.635981 2.083684 1.648957 1.793661 1.555669 1.216202 1.404731 1.491510 1.291845 1.278720 1.238977 1.163957 1.251731 1.160521 1.163420 1.234182 1.187889 1.316542 1.287471 1.330874 1.337840 1.073992 1.335929 1.295349 1.207674 1.093310 1.347263 1.110214 1.395182 1.248437 1.143738 2.067992 1.362486 1.361281 0.979315 1.467155 1.318229 1.317236 1.638185 1.396638 1.317752 1.491065 1.344514 1.273067 1.122634 1.619443 1.387605 1.337968 1.258870 1.217200 1.325391 1.645620 1.480737 1.491223 1.581898 1.668656 1.916317 1.776223 1.800697 1.516789 1.764580 2.055443 1.856493 1.637056 1.695079 1.928792 1.608734 2.158606 1.567951 1.686520 1.305897 1.833023 1.873146 1.714339 1.885046 1.924132 2.185610 2.056940 1.815524 2.738326 2.115989 1.854278 1.924354 2.094060 1.670652 1.982517 2.178687 2.008516 2.287907 2.208006 2.107349 2.688623 2.316519 2.274394 1.934971 2.133290 2.247015 2.462419 3.381328 2.716322 2.022804 1.904470 2.137565 1.859947 2.139959 2.223182 2.689260 2.655020 2.447285 2.401267 2.391360 2.482034 2.541432 2.697488 2.568233 2.844474 2.722776 2.945113 2.713259 2.899717 2.871925 2.921840 2.834664 2.861426 2.898177 3.003563 2.990589 3.060945 3.062354 2.973690 2.943799 3.033315 2.738942 2.910566 2.845722 2.739556 2.687787 2.707390 2.683016 2.716336 2.743801 2.618795 2.618798 2.611002 2.818104 2.663114 2.785677 2.753162 2.782878 2.674469 2.699006 2.715089 2.764377 2.978213 2.904591 2.794349 2.932702 2.986819 3.638589 5.136574 5.505155 57.407295 57.407870 57.402051 57.411577 57.406458 57.405500 57.406371 57.408436 57.393180 57.398875 57.398560 57.397716 57.397913 57.395698 57.390073 57.374142 57.397180 57.381562 57.383381 80.072932 105.840044 105.844119 9.369197473678D+02 PT26393.700S Sun Oct 8 04:59:02 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C 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 -0.221362 -0.291564 -0.357428 0.317050 -0.435413 -0.728761 -0.727865 -0.722214 0.224584 -0.703663 0.522915 -0.576998 -0.440648 0.333019 -0.187186 -0.414716 0.312951 -0.309609 -0.391603 -0.212306 -0.196229 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1.07025 1.08625 1.09640 1.10749 1.11773 1.12975 1.13873 1.14483 1.15753 1.16658 1.17018 1.18472 1.21949 1.23244 1.24357 1.26376 1.28401 1.29047 1.29659 1.33287 1.35753 1.41996 1.47281 1.48615 1.50431 1.72021 1.80254 22.27476 22.30851 22.45087 22.48674 22.50905 22.52763 22.54712 22.55150 22.61929 22.62374 22.63519 22.64056 22.64579 22.65639 22.66356 22.67329 22.69231 22.75743 22.77126 31.50922 41.57031 41.57505 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 -18.80955 -18.72411 -14.02213 -9.99648 -9.97954 -9.97620 -9.93222 -9.92630 -9.92146 -9.91919 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H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2091 -1.7664 2.3840 3.2040 -135.9077 -126.6795 -131.7830 -4.2867 15.8684 11.4364 -4.4510 4.7772 -0.3262 -4.2867 15.8684 11.4364 -56.1182 95.3633 102.1317 -9.9013 2.3903 38.1315 -51.5205 20.1466 7.3872 -9.5949 -7698.5890 -2687.2225 -2109.0972 -934.0097 -635.0979 -932.5228 -407.7175 -866.1816 -455.8926 -1835.1442 -1614.5149 -712.8809 -8.1919 -207.1560 -281.7867 0 -941.7870054 4.349E-9 1.518E-5 -3.3091813,3.5517312,-0.2425499,-3.1870543,11.7977506,8.5027139 C01 [X(C19H23N1O2)] -0.4757047 -0.6949632 0.9379376 @ 0.000034105 0.000017313 -0.000041074 0.000021040 0.000014227 -0.000020729 0.000040164 -0.000025130 0.000045915 0.000003972 0.000014492 0.000005353 -0.000042870 0.000027695 -0.000023154 -0.000006200 -0.000004808 0.000007364 0.000012923 0.000001707 -0.000004716 -0.000019625 0.000015484 0.000001515 -0.000036875 0.000019212 -0.000011909 0.000004126 -0.000019129 0.000064453 -0.000002242 0.000007994 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0.000000926 -0.000000189 0.000000511 -0.000002545 0.000000799 -0.000000947 -0.000004672 -0.000001697 -0.000002727 0.000006751 -0.000010402 0.000000177 0.000002862 0.000003314 0.000003608 0.000006234 0.000000196 0.000003028 0.000001648 -0.000004149 -0.000002005 0.000002715 -0.000002573 -0.000000968 274.2087999999998 AuxInfo=1/0/N:6,7,8,22,20,21,15,13,18,19,16,12,10,5,11,17,14,9,4,3,1,2/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:45O1ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s1s3;s9;s10;s11;s11;s2s12;s13;s14s15;s2;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s3;s10;s10;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000179191 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:6,7,8,22,20,21,15,13,18,19,16,12,10,5,11,17,14,9,4,3,1,2/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:45O1ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s1s3;s9;s10;s11;s11;s2s12;s13;s14s15;s2;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s3;s10;s10;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10725.inp" -scrdir="/scratch/" chk=000179191-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 000179191 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 16 16 14 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000412 0.000075 0.084539 0.025745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.301433e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1702.5278207172 266 620 266 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 45 45 45 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 0 274.2087999999998 AuxInfo=1/0/N:6,7,8,22,20,21,15,13,18,19,16,12,10,5,11,17,14,9,4,3,1,2/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:45O1ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s1s3;s9;s10;s11;s11;s2s12;s13;s14s15;s2;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s3;s10;s10;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.055259 0.000000 2.332478 5.684376 0.000000 3.899111 7.743583 2.550110 0.000000 2.880405 6.841838 1.470133 1.561924 0.000000 4.899519 8.985701 3.855960 1.551163 2.506104 0.000000 3.674296 8.383427 3.050107 1.549020 2.548905 2.537212 0.000000 4.962524 7.200600 3.056812 1.551811 2.555216 2.533016 2.539356 0.000000 1.268517 5.914253 1.381070 3.562038 2.504237 4.818385 3.560458 4.275429 0.000000 2.450170 5.037448 2.492780 4.827084 3.886971 6.212916 4.717662 5.201786 1.551030 0.000000 3.779680 3.770834 2.853048 5.109685 4.311586 6.573488 5.222555 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1.107470 4.722062 5.629426 5.313257 5.773868 5.096854 6.008340 5.375595 5.830413 7.233995 6.426076 8.631684 7.258639 9.256930 8.654035 2.571104 3.805684 2.598824 3.819682 3.160668 3.812227 4.377782 3.814944 1.786820 0.000000 4.787697 6.441434 2.789115 2.214318 2.858001 3.512960 2.783342 1.107066 3.907223 4.544520 4.180561 4.968759 3.663640 5.267947 4.078840 4.883191 7.016005 6.493559 8.420257 7.552663 9.252462 8.876300 3.228908 3.859681 3.822528 4.382157 3.798196 3.107384 3.811204 2.591360 1.781567 1.794608 0.000000 3.223688 4.886882 1.022277 2.955722 2.161210 4.330530 3.566400 2.921221 2.068064 2.594979 2.364776 2.986642 2.712809 3.733383 3.528682 3.976794 5.215171 4.644922 6.565650 5.654167 7.307049 6.920731 2.491873 2.997073 4.500410 4.818119 5.102666 4.450394 4.134852 3.126358 3.963832 3.107385 2.394109 0.000000 2.682512 5.057614 3.198875 5.637859 4.497967 6.917190 5.602331 6.117034 2.133710 1.104989 2.176425 2.682134 3.439931 4.079955 4.612474 4.879519 5.196686 5.060814 6.089839 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2.183481 1.094504 3.451595 2.183066 3.927090 3.449511 4.529315 5.684170 6.732900 7.573744 7.973019 8.012900 7.626930 6.818155 6.855488 5.331971 5.449256 3.693752 4.724188 5.769146 2.696888 5.668951 5.630611 4.358735 0.000000 8.793074 2.587245 7.816502 10.046414 8.951744 11.210565 10.703127 9.648009 7.825029 6.854570 5.870925 4.505239 6.556155 3.859588 6.119952 4.842549 2.165423 3.441944 1.094021 3.922694 2.194574 3.455022 8.688293 9.490270 10.983157 11.654534 12.050986 11.560379 11.162765 10.062625 10.592728 9.318222 8.950970 7.169975 6.503939 7.618714 4.221665 7.627428 6.955853 4.821169 4.340493 0.000000 7.033520 4.650002 5.930166 7.636788 6.327082 8.229577 8.767996 7.606222 6.359406 6.434679 6.044652 4.971793 7.062274 5.130553 7.170021 6.300790 3.427394 2.170460 3.924510 1.095572 3.439963 2.180683 5.594159 6.681200 7.673269 8.504881 9.211552 9.701154 9.039246 8.628861 8.641798 6.962317 7.477940 5.651010 6.120301 7.534085 4.332986 7.964921 8.130988 6.707369 2.505534 5.018182 0.000000 9.630687 4.571616 8.840064 11.035528 9.752320 11.975769 11.865999 10.826350 8.854606 8.158766 7.479370 6.084478 8.424548 5.778440 8.195205 6.958990 3.427630 3.928172 2.171764 3.440016 1.095445 2.180829 9.302275 10.136086 11.596590 12.295667 12.919296 12.807977 12.191263 11.388406 11.843503 10.351783 10.329640 8.366830 7.601468 9.052643 5.435334 9.481587 9.118294 7.031909 5.022494 2.526343 4.348382 0.000000 8.870841 5.329789 8.068359 10.018860 8.657904 10.692403 11.038027 9.976533 8.240577 7.980752 7.545288 6.261950 8.624735 6.254563 8.610554 7.521958 3.913455 3.447069 3.445668 2.181302 2.181818 1.094970 8.022150 8.938859 10.173790 10.922164 11.687713 12.006355 11.270614 10.778791 11.020000 9.377401 9.723639 7.759461 7.434592 9.011761 5.476403 9.616615 9.592652 7.770174 4.353424 4.363579 2.514295 2.515395 0.000000 C19H23NO2 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 0 274.2087999999998 AuxInfo=1/0/N:6,7,8,22,20,21,15,13,18,19,16,12,10,5,11,17,14,9,4,3,1,2/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:45O1ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s1s3;s9;s10;s11;s11;s2s12;s13;s14s15;s2;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s3;s10;s10;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4234810 0.1340686 0.1221073 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= 80731 LenC2= 13545 LenP2D= 42086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.83D-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= 253 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.333124592384 -941.305132847514 0.027991744871 -941.594572516851 -0.289439669338 -941.526514161183 0.068058355668 -941.751906554690 -0.225392393507 -941.782668635186 -0.030762080496 -941.786156692371 -0.003488057185 -941.786934517644 -0.000777825273 -941.786958801620 -0.000024283976 -941.786963201903 -0.000004400283 -941.786882588836 0.000080613067 -941.786882991607 -0.000000402771 -941.786882870020 0.000000121586 -941.786883174989 -0.000000304969 -941.786883196920 -0.000000021931 -941.786883198382 -0.000000001462 -941.786883198512 -0.000000000130 -941.786883198507 0.000000000005 -941.786883199 18 9.369203652490e+02 -5.595968433888e+03 2.014733364724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063480. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.19D+02 9.68D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.08D+02 1.71D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 3.58D-01 5.85D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.08D-04 7.85D-04. 80 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.03D-08 1.99D-05. 4 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.34D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.33D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 627 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.840 -18.609 218.155 -0.168 -16.307 171.455 438.970 -31.072 400.224 -14.534 -56.038 326.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4572S Sun Oct 8 05:18:17 2017 -18.80955 -18.72411 -14.02212 -9.99647 -9.97953 -9.97620 -9.93221 -9.92629 -9.92146 -9.91919 -9.91814 -9.91804 -9.91795 -9.91651 -9.91619 -9.91497 -9.91447 -9.91328 -9.91309 -9.88626 -9.88395 -9.87658 -0.99017 -0.93816 -0.84035 -0.79682 -0.78276 -0.74153 -0.72076 -0.69878 -0.68795 -0.67303 -0.65282 -0.62075 -0.61568 -0.61272 -0.58527 -0.56468 -0.55103 -0.53405 -0.52402 -0.50038 -0.49065 -0.46619 -0.44913 -0.44703 -0.43868 -0.42417 -0.41275 -0.41244 -0.40383 -0.39977 -0.39652 -0.38755 -0.38345 -0.37987 -0.36690 -0.36054 -0.35897 -0.35295 -0.34116 -0.33617 -0.33133 -0.32874 -0.32628 -0.32191 -0.31978 -0.31736 -0.31136 -0.30131 -0.29549 -0.28661 -0.28364 -0.28181 -0.24266 -0.23715 -0.23464 -0.21099 -0.20191 -0.19362 -0.05701 -0.05226 -0.04581 -0.03491 -0.01465 0.05362 0.06038 0.07688 0.07897 0.08184 0.08954 0.09850 0.10658 0.11300 0.11497 0.12011 0.12463 0.12768 0.13138 0.13284 0.13977 0.14161 0.14478 0.14922 0.15121 0.15336 0.15966 0.16184 0.16712 0.16792 0.16935 0.17569 0.18309 0.18389 0.19336 0.19771 0.20722 0.21201 0.21958 0.22469 0.22991 0.23386 0.24265 0.24988 0.25577 0.26082 0.26478 0.26590 0.27700 0.27922 0.28178 0.28716 0.29060 0.29821 0.30912 0.31247 0.31884 0.32250 0.32991 0.33107 0.33849 0.34021 0.35070 0.35557 0.35609 0.35935 0.36322 0.36552 0.36720 0.37733 0.38031 0.38315 0.38433 0.38737 0.39022 0.39795 0.40346 0.40707 0.41189 0.41603 0.41710 0.42667 0.43067 0.43504 0.44801 0.45118 0.45928 0.47725 0.48578 0.50028 0.50324 0.50866 0.51384 0.52406 0.52587 0.54405 0.55115 0.57983 0.58998 0.59703 0.60360 0.61198 0.61522 0.62998 0.63065 0.64026 0.64847 0.67216 0.69083 0.70015 0.70879 0.73849 0.75418 0.77685 0.78815 0.81022 0.83928 0.85546 0.87689 0.88666 0.88872 0.89675 0.89744 0.90890 0.91063 0.92963 0.93432 0.94891 0.95407 0.97299 0.98293 0.99188 0.99950 1.01323 1.03661 1.04527 1.06026 1.07025 1.08626 1.09640 1.10749 1.11773 1.12975 1.13874 1.14484 1.15754 1.16657 1.17019 1.18472 1.21951 1.23245 1.24358 1.26377 1.28402 1.29048 1.29658 1.33290 1.35754 1.41996 1.47280 1.48615 1.50432 1.72025 1.80252 22.27476 22.30852 22.45088 22.48676 22.50905 22.52764 22.54712 22.55151 22.61929 22.62375 22.63519 22.64057 22.64580 22.65638 22.66356 22.67331 22.69232 22.75743 22.77126 31.50923 41.57031 41.57506 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 O O N C 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 -0.278237 -0.310918 -0.374418 0.309559 -0.418466 -0.710143 -0.697376 -0.727043 0.218773 -0.653772 0.448206 -0.544471 -0.416745 0.347457 -0.194858 -0.403184 0.348020 -0.354480 -0.384610 -0.205938 -0.193345 -0.249029 0.211761 0.253034 0.205582 0.218105 0.214366 0.205385 0.224703 0.213428 0.219512 0.207501 0.214008 0.331271 0.251817 0.248236 0.278519 0.245478 0.232417 0.260535 0.258038 0.258313 0.229695 0.231380 0.231939 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.278237 -0.310918 -0.043147 0.309559 0.046329 -0.072090 -0.053861 -0.086023 0.218773 -0.153718 0.448206 -0.265952 -0.171268 0.347457 0.037559 -0.142649 0.348020 -0.096442 -0.126297 0.023757 0.038034 -0.017090 0.00000 3.83577738e-01 2.03873545e-02 -1.20073119e+00 2.67839800e+02 -1.86090755e+01 2.18155389e+02 -1.68472865e-01 -1.63067490e+01 1.71455408e+02 -19.9147 -8.3967 -5.3171 -0.0001 0.0005 0.0008 5.5941 12.0791 24.6516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.6334 6.5370 24.6110 31.6214 44.3248 46.5961 53.9097 80.6412 89.4309 172.8491 198.3548 207.6276 216.5649 230.0734 235.7617 251.3968 264.9154 282.4074 305.3001 316.9855 326.7029 361.0858 379.9617 395.6963 406.1243 410.3774 442.6140 474.4112 483.5624 532.8634 562.1533 567.9580 600.5470 604.2225 615.7729 622.5081 663.4819 692.3685 695.2184 730.1741 735.5435 763.2966 802.4049 816.0024 833.8519 838.0260 891.2443 897.6687 902.2995 906.7649 913.8031 926.9129 929.0477 942.4109 948.8059 963.2519 968.5196 977.6557 986.1479 987.1577 988.6677 1019.3863 1021.0780 1049.5374 1076.9055 1081.3210 1083.2156 1139.9844 1167.2864 1170.3831 1173.0080 1174.9119 1196.7147 1202.3187 1214.7956 1222.5503 1245.5138 1254.8996 1286.6526 1300.5268 1302.8930 1309.7898 1346.0365 1371.0803 1375.3557 1379.2667 1386.9377 1401.5716 1429.8419 1442.1979 1448.8836 1450.5117 1456.7687 1463.7719 1465.9774 1469.8809 1478.1111 1479.6385 1484.4876 1492.5246 1499.2251 1590.7596 1594.0475 1603.6845 1610.9793 1618.2830 2962.2549 2967.5264 2972.6233 2977.5438 3009.7313 3053.3091 3059.8487 3062.0676 3064.4193 3066.1052 3068.6754 3073.7189 3079.0144 3127.5412 3132.0815 3141.1105 3147.5345 3150.4748 3156.6625 3165.3187 3173.9136 3175.4870 3530.6415 3.8949 4.6813 5.7863 3.9272 4.5435 3.4474 3.6401 4.1492 3.6201 1.1743 3.6066 3.1652 4.3726 1.7667 1.1091 2.0699 1.9080 3.9704 5.4413 3.6790 2.1582 2.8131 3.3981 2.4801 2.1462 2.9109 3.0063 3.0755 2.9783 3.8910 7.4831 3.9528 5.2968 4.9048 4.0739 1.3789 3.9922 2.3263 2.9431 2.8216 3.4785 1.6414 1.8184 3.6442 1.4593 2.2799 1.6801 1.7293 1.4715 2.0124 1.5458 1.8067 1.5440 1.2303 1.7295 2.7708 1.3643 1.3267 5.9815 5.1338 1.3676 2.0827 1.4748 1.5436 1.5110 1.6057 4.7651 1.9017 1.1908 1.1190 1.1662 1.1111 2.2965 1.6389 2.4033 2.6678 2.9567 2.9935 1.7171 1.3337 1.6176 1.3073 1.3280 1.2133 1.2052 7.5486 9.1178 1.2127 2.7064 2.2937 1.1263 1.1007 1.0503 1.0515 1.0683 2.2464 2.5108 1.1006 1.0605 1.2974 1.3110 6.4223 6.3564 6.6905 6.5377 7.5106 1.0355 1.0369 1.0553 1.0422 1.0609 1.0996 1.0984 1.0990 1.1001 1.0992 1.0997 1.0983 1.0991 1.0877 1.0851 1.0890 1.0919 1.0930 1.0929 1.0964 1.0973 1.1005 1.0770 0.0004 0.0001 0.0021 0.0023 0.0053 0.0044 0.0062 0.0159 0.0171 0.0207 0.0836 0.0804 0.1208 0.0551 0.0363 0.0771 0.0789 0.1866 0.2988 0.2178 0.1357 0.2161 0.2890 0.2288 0.2086 0.2888 0.3470 0.4078 0.4103 0.6509 1.3933 0.7513 1.1255 1.0550 0.9101 0.3148 1.0354 0.6570 0.8381 0.8863 1.1088 0.5635 0.6898 1.4297 0.5978 0.9434 0.7863 0.8210 0.7058 0.9749 0.7605 0.9146 0.7852 0.6438 0.9174 1.5147 0.7540 0.7471 3.4273 2.9476 0.7876 1.2751 0.9060 1.0018 1.0324 1.1062 3.2942 1.4561 0.9559 0.9031 0.9454 0.9036 1.9378 1.3958 2.0896 2.3493 2.7024 2.7775 1.6748 1.3290 1.6178 1.3214 1.4176 1.3438 1.3432 8.4609 10.3337 1.4036 3.2600 2.8109 1.3931 1.3644 1.3133 1.3274 1.3527 2.8595 3.2321 1.4197 1.3770 1.7028 1.7362 9.5753 9.5162 10.1378 9.9967 11.5886 5.3535 5.3801 5.4942 5.4437 5.6622 6.0399 6.0593 6.0710 6.0866 6.0882 6.1012 6.1138 6.1393 6.2686 6.2714 6.3305 6.3733 6.3921 6.4165 6.4725 6.5130 6.5383 7.9100 1.4760 0.4738 0.4165 1.4839 6.9882 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