Gaussian 09 GINC-KIMIK2026 CBGUSER 000244766 EM64L-G09RevD.01 24-Jan-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 148.1171 0 1 AuxInfo=1/0/N:9,10,11,12,4,5,7,8,2,3,6,1/E:(1,2,3)(5,6)(7,8)/rA:34OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s4s6;s5s6;s3;s3;s3;s6;s2;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30457.inp" -scrdir="/scratch/" chk=000244766.chk nprocshared=4 mem=7GB #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 000244766 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 34 3 4 5 13 9 10 11 7 14 15 8 16 17 7 8 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4472 0.9748 1.5641 1.5418 1.5418 1.1183 1.5434 1.5392 1.5434 1.5319 1.1072 1.1069 1.5319 1.1069 1.1072 1.5425 1.5425 1.5302 1.1073 1.1057 1.1057 1.1073 1.095 1.0948 1.0942 1.0945 1.095 1.0945 1.0942 1.0948 1.095 1.0922 1.0976 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 4 4 5 2 2 2 9 9 10 2 2 2 7 7 14 2 2 2 8 8 16 1 1 1 7 7 8 4 4 4 6 6 18 5 5 5 6 6 20 3 3 3 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 6 6 6 31 31 32 1 2 2 2 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 34 4 5 13 5 13 13 9 10 11 10 11 11 7 14 15 14 15 15 8 16 17 16 17 17 7 8 12 8 12 12 6 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 110.6919 112.4016 112.4015 107.005 109.0222 107.8993 107.8996 109.4212 111.6341 109.4229 109.1198 108.0506 109.12 111.5751 110.1463 110.1322 109.2584 109.8857 105.6713 111.5714 110.1298 110.1476 109.89 109.2596 105.6709 109.1429 109.1707 102.7143 111.9744 111.6954 111.6962 112.5744 109.6447 109.9984 108.941 109.3584 106.112 112.5757 109.995 109.6495 109.3519 108.9516 106.105 111.7548 111.189 111.5897 107.148 107.5888 107.3303 111.6305 111.2196 111.6318 107.2424 107.6376 107.2425 111.5896 111.1882 111.7559 107.3298 107.5895 107.1476 112.2556 110.6877 110.6778 108.446 108.4441 106.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 4 4 4 5 5 5 13 13 13 3 3 3 5 5 5 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 1 1 1 7 7 7 8 8 8 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 8 12 9 10 11 9 10 11 9 10 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 18 19 6 18 19 6 18 19 6 20 21 6 20 21 6 20 21 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 31 32 33 31 32 33 31 32 33 -61.5613 61.1245 179.7883 -59.1677 61.7269 -177.3771 177.3812 -61.7242 59.1718 59.1066 -179.9988 -59.1028 176.4494 54.925 -61.2384 -58.232 -179.7564 64.0802 58.7036 -62.8207 -178.9842 -176.4479 61.2387 -54.9236 58.2334 -64.08 179.7577 -58.702 178.9845 62.8223 63.3293 -176.9901 -57.1893 -59.0803 60.6002 -179.599 -177.6088 -57.9282 61.8726 -60.2532 -179.9907 60.2709 60.8168 -58.9207 -178.6591 178.6744 58.9369 -60.8015 57.182 176.9815 -63.3383 -61.8788 57.9207 177.6009 179.5929 -60.6076 59.0727 54.8741 176.3176 -67.3558 176.9117 -61.6448 54.6818 -67.5796 53.8638 170.1904 -54.8801 67.3399 -176.3412 67.571 -170.209 -53.8901 -176.9177 -54.6977 61.6212 71.19 -50.6532 -166.2195 -49.8009 -171.6441 72.7896 -175.9279 62.229 -53.3374 -71.1697 166.248 50.6877 49.8051 -72.7772 171.6626 175.9316 53.3493 -62.2109 179.9159 -58.7535 58.5947 63.0719 -175.5975 -58.2493 -63.2074 58.1233 175.4714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6516 LenP2D= 22316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.65D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00230 0.00247 0.00291 0.00366 0.00405 0.00489 0.00578 0.01067 0.01766 0.01940 0.03489 0.03580 0.03805 0.04306 0.04339 0.04401 0.04714 0.04851 0.04888 0.04926 0.05293 0.05303 0.05312 0.05389 0.05495 0.05499 0.05511 0.05587 0.05626 0.05844 0.06191 0.06409 0.07006 0.07372 0.08238 0.08244 0.08303 0.08332 0.08775 0.08923 0.11541 0.13337 0.14418 0.14561 0.15253 0.15311 0.15665 0.15966 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16077 0.16198 0.16374 0.17836 0.20084 0.26694 0.27029 0.27918 0.27966 0.28104 0.28222 0.28328 0.28764 0.29333 0.29952 0.30725 0.31711 0.32619 0.32848 0.32888 0.32897 0.32930 0.33013 0.33063 0.33158 0.33746 0.33948 0.34084 0.34204 0.34249 0.34264 0.34265 0.34295 0.34297 0.34327 0.34346 0.34646 0.35293 0.51865 RFO step: Lambda=-3.45359768D-07. 1 2 0.00140902 0.00000093 0.00000056 0.00000005 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 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 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 2.81834 1.87374 2.98370 2.93606 2.93607 2.10781 2.93924 2.93525 2.93921 2.92666 2.08830 2.09968 2.92666 2.09978 2.08828 2.93075 2.93071 2.89913 2.09139 2.09603 2.09602 2.09141 2.08750 2.09064 2.09215 2.08891 2.09106 2.08898 2.09219 2.09066 2.08751 2.08810 2.08644 2.08645 1.89529 1.98923 1.98917 1.84587 1.90162 1.86446 1.86426 1.91440 1.95773 1.91453 1.89827 1.87889 1.89823 1.95659 1.93017 1.91547 1.89669 1.91254 1.84920 1.95669 1.91535 1.93023 1.91277 1.89652 1.84909 1.91713 1.91714 1.81362 1.91225 1.95071 1.95084 1.96992 1.92224 1.90240 1.89748 1.89543 1.87378 1.97001 1.90241 1.92217 1.89542 1.89754 1.87369 1.95700 1.92492 1.93849 1.87350 1.88566 1.88136 1.95088 1.92292 1.95095 1.87394 1.88801 1.87378 1.93864 1.92492 1.95687 1.88130 1.88572 1.87347 1.93243 1.92447 1.92434 1.89810 1.89805 1.88548 -1.05507 1.04941 3.13884 -1.01355 1.09789 -3.07382 3.07178 -1.09997 1.01151 1.02925 3.14069 -1.03102 3.07081 0.95115 -1.08282 -0.96919 -3.08885 1.16036 1.03879 -1.08086 -3.11484 -3.07096 1.08240 -0.95140 0.96901 -1.16081 3.08857 -1.03911 3.11426 1.08046 1.17567 -3.02070 -0.93601 -0.97130 1.11551 -3.08298 -3.02523 -0.93841 1.14628 -1.05965 3.14148 1.05958 1.06106 -1.02099 -3.10289 3.10268 1.02063 -1.06127 0.93305 3.01777 -1.17872 -1.14916 0.93556 3.02226 3.08008 -1.11839 0.96831 0.97893 3.10315 -1.12859 3.11771 -1.04127 1.01018 -1.15229 0.97193 3.02337 -0.97855 1.12903 -3.10286 1.15274 -3.02286 -0.97156 -3.11736 -1.00977 1.04152 1.18074 -0.95739 -2.99095 -0.92669 -3.06482 1.18481 -3.09892 1.04614 -0.98741 -1.18092 2.99070 0.95723 0.92650 -1.18506 3.06465 3.09865 0.98708 -1.04639 3.14042 -1.04136 1.03917 1.07412 -3.10766 -1.02713 -1.07638 1.02502 3.10555 0.00010 -0.00010 0.00016 0.00004 0.00003 0.00001 -0.00003 0.00007 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00007 -0.00008 0.00004 -0.00002 0.00003 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00004 0.00006 0.00002 -0.00002 -0.00007 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00002 0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00010 0.00000 0.00000 -0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00014 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00004 0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00007 0.00003 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00005 0.00005 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00008 0.00005 -0.00002 0.00001 0.00003 0.00000 0.00005 -0.00008 -0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00001 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-0.00001 -0.00004 0.00051 -0.00015 0.00039 0.00013 0.00009 0.00003 -0.00001 0.00024 -0.00004 0.00008 -0.00002 -0.00005 0.00007 -0.00007 0.00002 -0.00029 -0.00031 0.00009 -0.00009 0.00011 0.00011 -0.00009 0.00002 -0.00004 0.00002 0.00002 -0.00007 0.00001 0.00002 -0.00004 0.00004 0.00006 0.00005 0.00005 0.00026 0.00014 -0.00013 0.00000 -0.00005 0.00006 -0.00003 0.00030 0.00008 0.00002 -0.00006 -0.00024 -0.00012 0.00033 -0.00029 0.00041 -0.00012 -0.00021 -0.00016 0.00031 0.00043 -0.00035 -0.00025 -0.00003 -0.00014 -0.00011 -0.00014 -0.00056 0.00005 0.00036 0.00035 0.00033 -0.00020 0.00027 0.00003 -0.00010 -0.00036 0.00025 0.00031 -0.00021 -0.00006 0.00002 -0.00034 -0.00007 -0.00011 0.00023 -0.00003 0.00005 -0.00008 0.00017 -0.00025 0.00016 -0.00003 -0.00002 -0.00004 0.00026 -0.00009 -0.00013 -0.00007 0.00003 0.00000 0.00073 -0.00007 -0.00006 -0.00020 -0.00020 -0.00023 0.00016 0.00006 0.00010 -0.00197 -0.00178 -0.00186 -0.00191 -0.00172 -0.00180 -0.00181 -0.00163 -0.00171 0.00095 0.00108 0.00120 0.00085 0.00098 0.00109 0.00083 0.00095 0.00107 -0.00067 -0.00086 -0.00074 -0.00072 -0.00091 -0.00079 -0.00075 -0.00094 -0.00082 0.00058 0.00042 0.00040 0.00032 0.00017 0.00015 0.00063 0.00048 0.00046 -0.00051 -0.00041 -0.00031 -0.00012 -0.00002 0.00008 -0.00051 -0.00042 -0.00031 0.00026 0.00029 0.00013 0.00003 0.00006 -0.00010 0.00030 0.00033 0.00017 -0.00059 -0.00047 -0.00087 -0.00082 -0.00070 -0.00110 -0.00119 -0.00107 -0.00147 0.00034 0.00065 0.00030 0.00093 0.00123 0.00088 0.00060 0.00091 0.00056 0.00029 0.00031 0.00078 0.00050 0.00052 0.00099 -0.00025 -0.00023 0.00024 -0.00021 -0.00072 -0.00030 -0.00040 -0.00091 -0.00049 0.00035 -0.00016 0.00026 0.00011 0.00029 -0.00008 0.00039 0.00057 0.00020 -0.00020 -0.00003 -0.00039 0.00037 -0.00017 0.00042 0.00014 0.00010 0.00003 -0.00003 0.00023 -0.00006 0.00007 -0.00002 -0.00004 0.00006 -0.00005 0.00002 -0.00028 -0.00030 0.00012 -0.00007 0.00010 0.00010 -0.00007 0.00003 -0.00002 0.00004 0.00004 -0.00006 0.00003 0.00004 -0.00002 0.00005 0.00005 0.00007 0.00007 0.00026 0.00015 -0.00013 -0.00001 -0.00011 0.00010 0.00001 0.00031 0.00006 0.00003 -0.00002 -0.00031 -0.00009 0.00032 -0.00026 0.00038 -0.00013 -0.00021 -0.00014 0.00031 0.00041 -0.00032 -0.00025 -0.00005 -0.00013 -0.00014 -0.00017 -0.00051 0.00010 0.00034 0.00033 0.00035 -0.00020 0.00031 -0.00005 -0.00005 -0.00039 0.00026 0.00034 -0.00021 0.00000 -0.00006 -0.00036 -0.00002 -0.00014 0.00021 -0.00003 0.00005 -0.00007 0.00018 -0.00026 0.00017 -0.00002 -0.00006 -0.00003 0.00024 -0.00012 -0.00009 -0.00007 0.00003 -0.00001 0.00070 -0.00006 -0.00005 -0.00018 -0.00018 -0.00026 0.00014 0.00007 0.00009 -0.00206 -0.00183 -0.00188 -0.00193 -0.00170 -0.00175 -0.00186 -0.00164 -0.00168 0.00087 0.00100 0.00110 0.00073 0.00086 0.00095 0.00074 0.00087 0.00096 -0.00058 -0.00075 -0.00065 -0.00059 -0.00077 -0.00067 -0.00065 -0.00083 -0.00073 0.00070 0.00055 0.00051 0.00044 0.00029 0.00024 0.00073 0.00058 0.00053 -0.00048 -0.00040 -0.00030 -0.00007 0.00002 0.00011 -0.00050 -0.00042 -0.00032 0.00023 0.00022 0.00008 0.00002 0.00002 -0.00013 0.00027 0.00026 0.00012 -0.00060 -0.00058 -0.00098 -0.00081 -0.00078 -0.00118 -0.00116 -0.00114 -0.00154 0.00035 0.00075 0.00039 0.00090 0.00130 0.00094 0.00058 0.00098 0.00063 0.00041 0.00047 0.00099 0.00064 0.00071 0.00122 -0.00010 -0.00004 0.00048 -0.00032 -0.00092 -0.00046 -0.00054 -0.00114 -0.00068 0.00021 -0.00039 0.00007 0.00011 0.00030 -0.00009 0.00041 0.00059 0.00021 -0.00023 -0.00004 -0.00043 2.81872 1.87358 2.98411 2.93620 2.93617 2.10785 2.93921 2.93548 2.93916 2.92673 2.08828 2.09964 2.92672 2.09972 2.08830 2.93047 2.93041 2.89925 2.09133 2.09613 2.09612 2.09134 2.08753 2.09063 2.09219 2.08895 2.09100 2.08901 2.09223 2.09064 2.08756 2.08815 2.08651 2.08652 1.89555 1.98938 1.98904 1.84586 1.90151 1.86455 1.86427 1.91471 1.95780 1.91456 1.89824 1.87858 1.89814 1.95691 1.92991 1.91586 1.89656 1.91233 1.84906 1.95700 1.91576 1.92992 1.91252 1.89647 1.84896 1.91699 1.91697 1.81311 1.91235 1.95105 1.95118 1.97027 1.92204 1.90271 1.89743 1.89538 1.87339 1.97027 1.90275 1.92196 1.89542 1.89748 1.87332 1.95698 1.92478 1.93871 1.87347 1.88571 1.88129 1.95106 1.92267 1.95112 1.87391 1.88795 1.87375 1.93888 1.92481 1.95678 1.88124 1.88575 1.87347 1.93313 1.92441 1.92429 1.89792 1.89787 1.88522 -1.05493 1.04947 3.13893 -1.01561 1.09606 -3.07570 3.06985 -1.10167 1.00976 1.02739 3.13905 -1.03270 3.07168 0.95216 -1.08173 -0.96846 -3.08799 1.16131 1.03953 -1.07999 -3.11388 -3.07154 1.08165 -0.95205 0.96842 -1.16158 3.08790 -1.03976 3.11343 1.07973 1.17637 -3.02015 -0.93551 -0.97086 1.11580 -3.08274 -3.02450 -0.93783 1.14681 -1.06014 3.14108 1.05928 1.06100 -1.02097 -3.10278 3.10218 1.02021 -1.06159 0.93328 3.01799 -1.17864 -1.14914 0.93557 3.02213 3.08035 -1.11813 0.96843 0.97833 3.10257 -1.12958 3.11690 -1.04205 1.00899 -1.15345 0.97079 3.02183 -0.97821 1.12979 -3.10246 1.15364 -3.02156 -0.97062 -3.11678 -1.00879 1.04215 1.18114 -0.95692 -2.98996 -0.92605 -3.06412 1.18603 -3.09902 1.04610 -0.98694 -1.18124 2.98978 0.95677 0.92596 -1.18621 3.06397 3.09886 0.98669 -1.04632 3.14053 -1.04107 1.03907 1.07453 -3.10707 -1.02693 -1.07661 1.02498 3.10512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000027 0.005445 0.001409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.593893e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 34 3 4 5 13 9 10 11 7 14 15 8 16 17 7 8 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4914 0.9915 1.5789 1.5537 1.5537 1.1154 1.5554 1.5533 1.5554 1.5487 1.1051 1.1111 1.5487 1.1112 1.1051 1.5509 1.5509 1.5342 1.1067 1.1092 1.1092 1.1067 1.1047 1.1063 1.1071 1.1054 1.1065 1.1054 1.1071 1.1063 1.1047 1.105 1.1041 1.1041 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 3 4 4 5 2 2 2 9 9 10 2 2 2 7 7 14 2 2 2 8 8 16 1 1 1 7 7 8 4 4 4 6 6 18 5 5 5 6 6 20 3 3 3 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 6 6 6 31 31 32 1 2 2 2 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 34 4 5 13 5 13 13 9 10 11 10 11 11 7 14 15 14 15 15 8 16 17 16 17 17 7 8 12 8 12 12 6 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 108.5921 113.9745 113.9708 105.7608 108.9549 106.8255 106.8145 109.6873 112.1698 109.6947 108.7626 107.6527 108.7605 112.1044 110.5904 109.7484 108.6722 109.5805 105.9516 112.1101 109.7416 110.5942 109.5934 108.6628 105.9448 109.8434 109.8441 103.9129 109.5636 111.7674 111.7751 112.868 110.1363 108.9996 108.7176 108.5999 107.3595 112.8733 109.0 110.1324 108.5997 108.7209 107.3543 112.1279 110.2899 111.0674 107.3434 108.0404 107.794 111.7773 110.1754 111.7812 107.3687 108.1749 107.3597 111.0761 110.2899 112.1204 107.7907 108.0438 107.342 110.7201 110.2638 110.2568 108.7532 108.7501 108.0301 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 34 34 34 4 4 4 5 5 5 13 13 13 3 3 3 5 5 5 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 1 1 1 7 7 7 8 8 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 7 8 12 9 10 11 9 10 11 9 10 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 18 19 6 18 19 6 18 19 6 20 21 6 20 21 6 20 21 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 31 32 33 31 32 33 31 32 -60.4508 60.1265 179.8425 -58.0721 62.9043 -176.1168 176.0 -63.0236 57.9553 58.9717 179.9481 -59.073 175.9445 54.4972 -62.0412 -55.5307 -176.9781 66.4835 59.5186 -61.9288 -178.4672 -175.9531 62.0171 -54.5111 55.5201 -66.5097 176.9621 -59.5363 178.4339 61.9056 67.3608 -173.0734 -53.6297 -55.6515 63.9143 -176.642 -173.3327 -53.7669 65.6768 -60.7137 179.9935 60.7095 60.7943 -58.4985 -177.7825 177.7704 58.4776 -60.8064 53.4601 172.9052 -67.5356 -65.8417 53.6034 173.1626 176.4757 -64.0791 55.48 56.0888 177.7973 -64.6637 178.6315 -59.6601 57.8789 -66.0212 55.6872 173.2262 -56.0671 64.6889 -177.7805 66.0472 -173.1969 -55.6663 -178.6117 -57.8558 59.6748 67.6512 -54.8547 -171.3686 -53.0956 -175.6015 67.8846 -177.5549 59.9392 -56.5747 -67.6617 171.3545 54.8451 53.0847 -67.8992 175.5914 177.5396 56.5557 -59.9537 179.9329 -59.6656 59.5398 61.5426 -178.0559 -58.8505 -61.6721 58.7294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 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2.569197 7.528094 8.581093 7.539506 6.906428 8.111978 6.670229 7.215654 8.326700 6.989753 1.795671 0.000000 2.612288 5.083409 6.592755 4.252410 4.753996 2.178438 2.794962 3.512476 7.245653 7.013361 7.548435 1.104100 5.223294 4.899192 4.484875 4.986166 5.638441 2.569741 3.091011 3.781068 3.784096 6.989018 8.327356 7.219634 6.669972 8.111616 6.905115 7.538269 8.581274 7.529390 1.795641 1.786807 0.000000 0.991542 3.276822 4.300627 2.722463 2.720238 2.037253 2.665812 2.663280 5.346256 4.074049 5.343850 3.261372 4.126484 3.720812 2.183084 2.180587 3.718022 2.952786 3.698513 3.696630 2.948814 5.154015 6.227495 5.820973 3.725223 5.138563 3.722581 5.816962 6.226514 5.150376 4.155675 3.529182 3.529530 0.000000 1.8299860 0.5057716 0.4843301 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= 162 162 162 162 162 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6497 LenP2D= 22226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.72D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -506.509513771550 -506.619002178317 -0.109488406767 -506.887844363509 -0.268842185192 -506.892088332005 -0.004243968496 -506.896178447742 -0.004090115737 -506.896294433432 -0.000115985690 -506.896301716996 -0.000007283564 -506.895952980319 0.000348736677 -506.895953740299 -0.000000759980 -506.895953739494 0.000000000805 -506.895953819020 -0.000000079526 -506.895953820064 -0.000000001045 -506.895953820343 -0.000000000279 -506.895953820363 -0.000000000020 -506.895953820368 -0.000000000005 -506.895953820 15 5.045945960339e+02 -2.782275298487e+03 9.686932015966e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.58822625e-01 -4.01466856e-03 3.72780169e-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 8 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 0.015127950 0.000115348 -0.020371152 -0.003206213 0.000048365 -0.002856871 -0.003403465 -0.000040661 0.004857259 -0.002836444 0.004876106 0.003878480 -0.002820745 -0.004902083 0.003864824 0.006864406 -0.000056177 0.011714668 0.003599193 0.004702102 0.004567975 0.003569804 -0.004745542 0.004505248 -0.000428245 0.000692534 -0.002051224 0.000501454 0.000023412 -0.001032404 -0.000415392 -0.000651132 -0.002055361 0.002853979 0.000016245 -0.000623386 0.000100751 0.000002751 -0.002588050 0.002321147 -0.000612833 -0.000513870 0.000227683 -0.000625509 -0.001986402 0.000219496 0.000650604 -0.001979020 0.002320939 0.000609522 -0.000512778 0.001876878 -0.001487242 -0.000542813 -0.001567598 -0.001172794 0.002385778 -0.001557211 0.001151170 0.002372164 0.001883305 0.001474578 -0.000541859 0.001172856 0.005417983 -0.002578872 -0.007282884 -0.001121983 -0.002129642 0.001626246 -0.000537774 0.008355060 0.002179631 0.005782150 -0.002982453 -0.007238014 0.000001098 -0.000547708 0.002148740 -0.005769113 -0.003077518 0.001623744 0.000435297 0.008365339 -0.007281730 0.001152919 -0.002122913 0.001175261 -0.005396545 -0.002662273 -0.001620294 -0.000038648 0.008207071 0.000333148 -0.005134433 -0.001400229 0.000338625 0.005131424 -0.001339001 -0.012407002 0.000008863 -0.006578066 0.020371152 0.004399583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -506.901101245685 -506.901141781125 -0.000040535440 -506.901141626639 0.000000154486 -506.901019980839 0.000121645799 -506.901020341237 -0.000000360398 -506.901020301789 0.000000039448 -506.901020376868 -0.000000075079 -506.901020377359 -0.000000000491 -506.901020377473 -0.000000000113 -506.901020377464 0.000000000008 -506.901020377 10 5.041050756284e+02 -2.765550920805e+03 9.606392029859e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.743221 -9.946506 -9.911569 -9.897982 -9.890057 -9.889998 -9.887032 -9.886979 -9.879566 -9.879001 -9.878985 -9.873462 -0.911040 -0.758570 -0.722847 -0.674333 -0.669070 -0.613393 -0.611674 -0.603377 -0.547162 -0.532786 -0.491716 -0.470767 -0.443571 -0.414878 -0.398576 -0.390549 -0.387089 -0.382059 -0.364781 -0.363120 -0.352079 -0.333526 -0.331031 -0.327223 -0.323346 -0.317103 -0.302028 -0.299840 -0.299633 -0.290090 -0.284619 -0.268200 -0.265770 -0.253140 -0.248243 -0.204754 0.040065 0.074939 0.084418 0.096627 0.104253 0.105645 0.110816 0.114932 0.120622 0.127195 0.129082 0.137791 0.154268 0.155065 0.155726 0.166986 0.170949 0.175092 0.176008 0.182503 0.189957 0.192354 0.196827 0.197468 0.202798 0.209555 0.225674 0.226405 0.235193 0.238055 0.245685 0.258441 0.263719 0.277223 0.291373 0.291618 0.296117 0.300387 0.322766 0.326022 0.328679 0.350959 0.356515 0.364307 0.367865 0.387886 0.394577 0.397512 0.405761 0.415240 0.417817 0.429507 0.456419 0.471107 0.474426 0.514840 0.517425 0.523307 0.542418 0.556563 0.571877 0.579169 0.592342 0.681496 0.714134 0.723287 0.754440 0.795626 0.822613 0.858976 0.873017 0.873400 0.934025 0.953627 0.958228 0.970226 0.972389 1.014682 1.029906 1.047782 1.049483 1.058315 1.080127 1.089062 1.092027 1.111497 1.114153 1.129896 1.134032 1.150054 1.183481 1.194292 1.227848 1.229627 1.253922 1.276854 1.300808 1.323102 1.330230 1.339440 1.399644 1.474907 1.497711 1.750679 22.452463 22.535712 22.617444 22.626497 22.652336 22.653914 22.660348 22.682239 22.692992 22.708849 22.718423 41.552982 29.118132 15.961731 15.961151 15.958964 15.956905 15.957189 15.956491 15.956597 15.956348 15.955833 15.956919 15.955414 2.476161 1.334689 1.437705 1.436610 1.382781 1.321494 1.327830 1.422384 1.364059 1.404814 1.503357 1.248755 1.154480 1.011336 0.985722 0.999902 1.006201 1.159473 1.110880 1.028558 1.167163 1.075289 1.082067 1.153186 1.200746 1.077629 1.211700 1.145867 1.393354 1.217092 1.300673 1.472684 1.617545 1.437457 1.549947 2.181272 1.376083 1.051176 1.116134 1.265307 1.126691 1.112416 1.141436 1.065133 1.255089 1.039075 1.157374 1.157839 1.035161 1.265624 1.518556 1.138116 0.965072 1.106672 1.228515 1.078442 1.348986 0.969116 1.206881 0.962100 1.218118 1.186372 1.680073 1.386779 1.605866 1.356913 1.593753 1.527143 1.544146 1.211819 1.450931 1.625514 1.333133 1.197923 1.533694 1.293754 1.511080 1.912435 1.930740 1.944241 1.832750 1.273685 2.044672 1.363719 2.322208 2.503406 1.442545 2.564725 2.356037 2.337466 2.659088 2.051809 2.045288 2.335866 1.940985 2.236527 1.942789 1.822575 2.060862 2.349749 2.238101 1.923179 2.127812 1.933841 2.705964 2.993079 2.537572 2.846481 3.004383 3.151467 3.041683 3.112391 3.114235 2.815068 3.080205 2.703183 2.883042 2.749802 2.692286 2.638730 2.628562 2.812640 2.629136 2.763523 2.820891 2.598800 2.693684 2.765850 2.657167 2.800466 2.638647 2.673582 2.753199 3.015758 2.681291 2.771941 2.946117 3.188709 2.952734 5.010150 57.420919 57.412993 57.413262 57.405917 57.397951 57.400580 57.387758 57.369821 57.395335 57.382004 57.391144 105.846642 5.041050756284D+02 PT905.600S 2018-01-24T02:02:43.000+01:00 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 O 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 -0.456476 0.032546 0.362079 -0.520845 -0.520713 0.386463 -0.507008 -0.507528 -0.767819 -0.781586 -0.767823 -0.772406 0.193682 0.220749 0.199069 0.198830 0.220850 0.221518 0.196131 0.196196 0.221561 0.220181 0.214463 0.215010 0.222923 0.216505 0.222876 0.215014 0.214472 0.220156 0.206019 0.230496 0.230582 0.323833 0.00000 -9.89000 -9.88703 -9.88698 -9.87957 -9.87900 -9.87898 -9.87346 -0.91104 -0.75857 -0.72285 -0.67433 -0.66907 -0.61339 -0.61167 -0.60338 -0.54716 -0.53279 -0.49172 -0.47077 -0.44357 -0.41488 -0.39858 -0.39055 -0.38709 -0.38206 -0.36478 -0.36312 -0.35208 -0.33353 -0.33103 -0.32722 -0.32335 -0.31710 -0.30203 -0.29984 -0.29963 -0.29009 -0.28462 -0.26820 -0.26577 -0.25314 -0.24824 -0.20475 0.04007 0.07494 0.08442 0.09663 0.10425 0.10564 0.11082 0.11493 0.12062 0.12719 0.12908 0.13779 0.15427 0.15506 0.15573 0.16699 0.17095 0.17509 0.17601 0.18250 0.18996 0.19235 0.19683 0.19747 0.20280 0.20956 0.22567 0.22641 0.23519 0.23805 0.24568 0.25844 0.26372 0.27722 0.29137 0.29162 0.29612 0.30039 0.32277 0.32602 0.32868 0.35096 0.35652 0.36431 0.36786 0.38789 0.39458 0.39751 0.40576 0.41524 0.41782 0.42951 0.45642 0.47111 0.47443 0.51484 0.51742 0.52331 0.54242 0.55656 0.57188 0.57917 0.59234 0.68150 0.71413 0.72329 0.75444 0.79563 0.82261 0.85898 0.87302 0.87340 0.93402 0.95363 0.95823 0.97023 0.97239 1.01468 1.02991 1.04778 1.04948 1.05832 1.08013 1.08906 1.09203 1.11150 1.11415 1.12990 1.13403 1.15005 1.18348 1.19429 1.22785 1.22963 1.25392 1.27685 1.30081 1.32310 1.33023 1.33944 1.39964 1.47491 1.49771 1.75068 22.45246 22.53571 22.61744 22.62650 22.65234 22.65391 22.66035 22.68224 22.69299 22.70885 22.71842 41.55298 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 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2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85941 0.94569 0.92965 1.09716 1.34910 0.98158 0.35012 0.54831 0.27279 1.17438 0.81406 0.72053 0.59288 0.85474 0.85212 0.89008 -0.02597 -0.00983 0.10185 1.17442 0.81400 0.72441 0.50296 0.84968 0.84994 0.84760 0.03294 -0.07198 -0.06508 1.17428 0.81414 0.71826 0.65483 0.86778 0.89401 0.89900 0.10376 0.18444 0.20887 1.17428 0.81414 0.71825 0.65486 0.86784 0.89434 0.89857 0.10374 0.18556 0.20777 1.17453 0.81399 0.74594 0.45679 0.90483 0.89086 0.68858 -0.00341 0.00656 -0.04546 1.17430 0.81414 0.72148 0.64608 0.86874 0.88707 0.90549 0.09379 0.16321 0.20564 1.17430 0.81414 0.72147 0.64613 0.86868 0.88675 0.90590 0.09369 0.16234 0.20694 1.17427 0.81424 0.72399 0.71404 0.90405 0.88792 0.90703 0.22150 0.17529 0.22715 1.17426 0.81425 0.72290 0.71594 0.91529 0.91835 0.86929 0.23932 0.24697 0.14503 1.17427 0.81424 0.72399 0.71409 0.90403 0.88753 0.90743 0.22147 0.17442 0.22816 1.17423 0.81425 0.72652 0.70539 0.87378 0.93179 0.91258 0.14919 0.25400 0.20727 0.51475 0.30476 0.51680 0.26064 0.51506 0.28971 0.51507 0.28994 0.51680 0.26036 0.51254 0.26875 0.51236 0.29887 0.51236 0.29880 0.51254 0.26870 0.51335 0.26889 0.51105 0.27987 0.51115 0.27845 0.51286 0.26897 0.51064 0.27792 0.51285 0.26911 0.51115 0.27842 0.51105 0.27986 0.51335 0.26886 0.51021 0.28933 0.50917 0.26291 0.50916 0.26284 0.49135 0.18659 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 O 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 -0.466193 0.035158 0.341106 -0.519353 -0.519347 0.366796 -0.479922 -0.480342 -0.749484 -0.761597 -0.749642 -0.749003 0.180486 0.222562 0.195226 0.194997 0.222839 0.218712 0.188762 0.188838 0.218758 0.217760 0.209081 0.210399 0.218175 0.211439 0.218040 0.210428 0.209096 0.217793 0.200453 0.227916 0.228001 0.322061 0.00000 -7.67594863e-01 -3.76227331e-03 4.68512754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9510 -0.0096 1.1908 2.2858 -84.3576 -77.2158 -77.8052 -0.0304 5.6052 0.0064 -4.5647 2.5770 1.9877 -0.0304 5.6052 0.0064 -14.1430 0.1536 2.0158 7.4378 -0.0263 16.9654 -2.4436 -0.0125 -1.8853 0.0523 -2604.1550 -571.5129 -410.3396 0.4923 37.3381 0.7741 -0.3197 -21.5611 -0.5088 -529.2131 -540.6029 -170.4705 0.0221 -7.4380 0.2776 0 -506.9010204 4.696E-9 4.69E-5 -3.3937525,1.9159651,1.4777874,-0.0225893,4.1673576,0.0047562 C01 [X(C11H22O1)] -0.7675949 -0.0037623 0.4685128 @ -0.000071986 -0.000004293 -0.000125485 0.000025908 0.000000689 0.000073632 -0.000093150 0.000003734 0.000022288 0.000040847 -0.000029399 -0.000045409 0.000026841 0.000033669 -0.000050339 -0.000085847 -0.000001692 0.000241979 -0.000021059 -0.000107294 -0.000136554 -0.000014976 0.000108766 -0.000129641 -0.000023807 -0.000065345 0.000012714 -0.000030672 -0.000000834 -0.000032302 -0.000009829 0.000068667 0.000013438 -0.000076449 -0.000000268 -0.000012900 -0.000002935 0.000000255 0.000009359 0.000006161 -0.000012060 0.000010747 0.000021069 0.000040077 0.000016056 0.000026154 -0.000038245 0.000019668 -0.000009771 0.000005775 0.000012335 -0.000007814 -0.000007140 0.000011063 0.000051345 0.000037017 0.000025176 0.000050629 -0.000038733 0.000024151 -0.000009543 0.000006473 0.000009173 -0.000004065 0.000005420 -0.000003092 -0.000001272 -0.000010337 0.000013465 -0.000004080 0.000009235 0.000025188 -0.000003509 0.000006681 -0.000018412 0.000007776 -0.000000138 0.000029889 -0.000004106 -0.000000770 -0.000016613 -0.000006851 -0.000010599 0.000022964 -0.000000761 0.000010278 0.000011827 0.000004312 -0.000007559 -0.000006189 0.000071251 -0.000002172 0.000000097 0.000030616 -0.000016203 -0.000024235 0.000030963 0.000014568 -0.000023118 0.000088608 0.000001777 0.000019083 148.1171 AuxInfo=1/0/N:9,10,11,12,4,5,7,8,2,3,6,1/E:(1,2,3)(5,6)(7,8)/rA:34OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s4s6;s5s6;s3;s3;s3;s6;s2;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000244766 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:9,10,11,12,4,5,7,8,2,3,6,1/E:(1,2,3)(5,6)(7,8)/rA:34OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s4s6;s5s6;s3;s3;s3;s6;s2;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30953.inp" -scrdir="/scratch/" chk=000244766-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 000244766 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000052 0.005762 0.001820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.119640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.9056452939 164 376 164 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 148.1171 AuxInfo=1/0/N:9,10,11,12,4,5,7,8,2,3,6,1/E:(1,2,3)(5,6)(7,8)/rA:34OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s4s6;s5s6;s3;s3;s3;s6;s2;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.722859 0.000000 4.968620 1.578904 0.000000 3.090656 1.553696 2.626875 0.000000 3.090854 1.553702 2.626826 2.529070 0.000000 1.491402 3.050399 4.552454 2.582748 2.582806 0.000000 2.489946 2.573602 3.998440 1.548721 2.967693 1.550888 0.000000 2.489937 2.573693 3.998473 2.967703 1.548721 1.550864 2.534013 0.000000 5.957462 2.562572 1.555376 3.071957 3.972858 5.430640 4.468382 5.130939 0.000000 4.948877 2.599318 1.553265 3.169198 3.170324 5.000542 4.611481 4.612221 2.527049 0.000000 5.956516 2.562679 1.555366 3.973030 3.070865 5.430223 5.131058 4.467839 2.511090 2.527007 0.000000 2.382902 4.456913 6.007960 3.941609 3.941712 1.534155 2.554127 2.554222 6.796288 6.532709 6.796082 0.000000 4.375091 1.115407 2.166516 2.159020 2.158878 3.361024 2.773612 2.773699 2.732116 3.521462 2.733126 4.533079 0.000000 4.068602 2.200642 2.845092 1.105078 3.500478 3.522118 2.171542 3.971101 2.683206 3.485856 4.260636 4.721424 2.510322 0.000000 2.810364 2.194341 2.892868 1.111103 2.819572 2.879490 2.187800 3.393290 3.471560 2.844196 4.325642 4.294125 3.088230 1.769361 0.000000 2.811074 2.194296 2.892529 2.819725 1.111155 2.880002 3.393713 2.188006 4.325880 2.845162 3.469375 4.294694 3.088108 3.835896 2.655446 0.000000 4.068812 2.200689 2.845187 3.500493 1.105071 3.522058 3.970960 2.171414 4.259980 3.487869 2.682037 4.721385 2.510051 4.362160 3.835881 1.769318 0.000000 2.681961 3.530315 4.810936 2.191682 3.965926 2.175241 1.106718 3.488693 5.106927 5.240396 6.076498 2.785306 3.789555 2.508214 2.499757 4.209775 5.013381 0.000000 3.435360 2.846465 4.285189 2.178830 3.385680 2.175514 1.109172 2.821274 4.568421 5.201287 5.248051 2.757469 2.588732 2.480382 3.095899 4.078932 4.211181 1.785385 0.000000 3.435327 2.846786 4.285456 3.385977 2.178830 2.175485 2.821390 1.109166 5.247706 5.202173 4.568635 2.757437 2.589092 4.211713 4.078805 3.096038 2.480084 3.828788 2.655733 0.000000 2.681934 3.530353 4.810870 3.965856 2.191639 2.175271 3.488729 1.106728 6.076318 5.241359 5.105905 2.785601 3.789631 5.013435 4.209183 2.499796 2.508107 4.319738 3.828775 1.785329 0.000000 5.764545 2.890147 2.221225 2.805065 4.353293 5.360856 4.219264 5.376550 1.104659 2.760089 3.496503 6.702676 3.204368 2.147084 3.057611 4.580780 4.871005 4.637816 4.428922 5.590711 6.359173 0.000000 6.912526 3.529160 2.199215 4.122276 4.803622 6.469693 5.558109 6.081712 1.106321 2.800811 2.695688 7.865317 3.711163 3.725963 4.382929 5.058876 4.937004 6.175200 5.672894 6.210633 6.965712 1.781245 0.000000 6.287751 2.762669 2.209728 3.327985 4.215613 5.511304 4.473110 5.169073 1.107118 3.504422 2.807728 6.735069 2.467435 2.844391 4.013496 4.810050 4.431729 5.162304 4.299473 5.051803 6.171561 1.789824 1.788368 0.000000 4.624395 2.876215 2.215525 2.858138 3.564791 4.844048 4.307690 4.806574 2.795873 1.105404 3.509023 6.355559 3.866433 3.069163 2.251535 3.135821 4.153312 4.724525 5.027509 5.481155 5.483686 2.572094 3.190852 3.803188 0.000000 6.036000 3.557891 2.196051 4.170413 4.171151 6.103138 5.658789 5.659311 2.753055 1.106540 2.752834 7.633837 4.346290 4.312584 3.855764 3.856207 4.314077 6.259392 6.193136 6.193841 6.260043 3.059976 2.568667 3.791519 1.782311 0.000000 4.623351 2.876256 2.215602 3.563014 2.859509 4.843576 4.805339 4.308536 3.509124 1.105440 2.795999 6.355260 3.866940 4.150913 3.133278 2.252058 3.072238 5.481955 5.480175 5.028805 4.725648 3.803121 3.806781 4.383195 1.790591 1.782237 0.000000 6.284948 2.761630 2.209844 4.215675 3.323922 5.508961 5.168431 4.469640 2.809290 3.504400 1.107139 6.732824 2.467526 4.433441 4.809639 4.008882 2.838878 6.171355 5.051558 4.296748 5.157873 3.851372 3.097102 2.653028 4.383178 3.792004 3.802557 0.000000 6.912522 3.529086 2.199211 4.803639 4.122088 6.469589 6.081567 5.557999 2.694375 2.802172 1.106327 7.865213 3.710960 4.936927 5.059232 4.382368 3.725886 6.965688 6.210156 5.672923 6.175004 3.703020 2.405028 3.092834 3.807692 2.570070 3.193074 1.788354 0.000000 5.763967 2.891654 2.221127 4.353852 2.805729 5.361862 5.377852 4.220947 3.496303 2.758576 1.104664 6.704334 3.207854 4.871803 4.579865 3.055387 2.148937 6.360087 5.592922 4.432227 4.638857 4.382383 3.703076 3.850615 3.801912 3.057413 2.570699 1.789884 1.781239 0.000000 3.372154 4.619794 6.198396 4.249379 4.250123 2.184981 2.824031 2.825207 6.868287 6.956932 6.868887 1.104976 4.423049 4.898578 4.838500 4.839610 4.899463 3.172255 2.570562 2.571791 3.174213 6.851229 7.949251 6.628502 6.867756 8.031696 6.868064 6.627184 7.949454 6.854607 0.000000 2.613476 5.083054 6.592476 4.754001 4.252070 2.178522 3.512499 2.794233 7.548335 7.013834 7.244521 1.104093 5.222543 5.638556 4.986076 4.485439 4.898426 3.784445 3.780638 3.089463 2.569196 7.528093 8.581093 7.539506 6.906428 8.111977 6.670229 7.215653 8.326699 6.989752 1.795670 0.000000 2.612288 5.083409 6.592755 4.252409 4.753995 2.178437 2.794962 3.512475 7.245652 7.013361 7.548434 1.104099 5.223293 4.899192 4.484875 4.986166 5.638441 2.569740 3.091011 3.781067 3.784096 6.989017 8.327355 7.219633 6.669972 8.111615 6.905114 7.538268 8.581273 7.529389 1.795641 1.786807 0.000000 0.991542 3.276821 4.300626 2.722463 2.720237 2.037253 2.665812 2.663281 5.346256 4.074049 5.343850 3.261372 4.126484 3.720812 2.183084 2.180587 3.718022 2.952786 3.698514 3.696630 2.948814 5.154014 6.227495 5.820973 3.725223 5.138563 3.722580 5.816961 6.226513 5.150375 4.155676 3.529183 3.529531 0.000000 C11H22O 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 0 148.1171 AuxInfo=1/0/N:9,10,11,12,4,5,7,8,2,3,6,1/E:(1,2,3)(5,6)(7,8)/rA:34OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s4s6;s5s6;s3;s3;s3;s6;s2;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8299862 0.5057717 0.4843301 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= 6786 NPrTT= 33214 LenC2= 6497 LenP2D= 22226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.72D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -506.531128152612 -506.634279520612 -0.103151368001 -506.891180411042 -0.256900890429 -506.895575041427 -0.004394630385 -506.901006298087 -0.005431256660 -506.901131050948 -0.000124752861 -506.901138743587 -0.000007692639 -506.901039691290 0.000099052297 -506.901040052102 -0.000000360812 -506.901040089579 -0.000000037478 -506.901040144260 -0.000000054681 -506.901040144992 -0.000000000732 -506.901040145085 -0.000000000092 -506.901040145092 -0.000000000007 -506.901040145090 0.000000000001 -506.901040145 15 5.041049800080e+02 -2.765550874166e+03 9.606392087190e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884749. IVT= 101554 IEndB= 101554 NGot= 939524096 MDV= 847885328 LenX= 847885328 LenY= 847857991 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= 13530 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792978. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.57D-15 1.00D-09 XBig12= 1.05D+02 2.50D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.57D-15 1.00D-09 XBig12= 7.12D+00 4.21D-01. 102 vectors produced by pass 2 Test12= 5.57D-15 1.00D-09 XBig12= 1.06D-02 1.17D-02. 102 vectors produced by pass 3 Test12= 5.57D-15 1.00D-09 XBig12= 2.33D-06 1.53D-04. 38 vectors produced by pass 4 Test12= 5.57D-15 1.00D-09 XBig12= 1.86D-10 1.66D-06. 3 vectors produced by pass 5 Test12= 5.57D-15 1.00D-09 XBig12= 1.19D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 449 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.902 -0.008 110.538 -2.257 0.004 106.933 192.025 -0.019 178.575 -0.099 0.009 190.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1762.800S 2018-01-24T02:10:25.000+01:00 -18.74322 -9.94651 -9.91157 -9.89798 -9.89006 -9.89000 -9.88703 -9.88698 -9.87957 -9.87900 -9.87899 -9.87346 -0.91104 -0.75857 -0.72285 -0.67433 -0.66907 -0.61340 -0.61167 -0.60338 -0.54716 -0.53279 -0.49172 -0.47077 -0.44357 -0.41488 -0.39858 -0.39055 -0.38709 -0.38206 -0.36478 -0.36312 -0.35208 -0.33353 -0.33103 -0.32722 -0.32335 -0.31710 -0.30203 -0.29984 -0.29963 -0.29009 -0.28462 -0.26820 -0.26577 -0.25314 -0.24824 -0.20475 0.04006 0.07494 0.08442 0.09663 0.10425 0.10564 0.11081 0.11493 0.12062 0.12720 0.12908 0.13779 0.15427 0.15506 0.15573 0.16698 0.17095 0.17509 0.17601 0.18250 0.18996 0.19235 0.19682 0.19747 0.20280 0.20955 0.22567 0.22641 0.23519 0.23806 0.24568 0.25844 0.26372 0.27722 0.29137 0.29162 0.29612 0.30039 0.32277 0.32602 0.32868 0.35095 0.35652 0.36431 0.36786 0.38788 0.39457 0.39751 0.40576 0.41524 0.41782 0.42950 0.45642 0.47111 0.47443 0.51484 0.51742 0.52330 0.54240 0.55656 0.57188 0.57916 0.59234 0.68149 0.71413 0.72329 0.75444 0.79562 0.82261 0.85898 0.87302 0.87340 0.93403 0.95363 0.95822 0.97022 0.97239 1.01468 1.02990 1.04778 1.04948 1.05832 1.08013 1.08906 1.09203 1.11150 1.11415 1.12989 1.13403 1.15005 1.18348 1.19429 1.22785 1.22963 1.25392 1.27685 1.30081 1.32310 1.33023 1.33944 1.39965 1.47491 1.49771 1.75068 22.45246 22.53571 22.61744 22.62650 22.65233 22.65391 22.66035 22.68224 22.69299 22.70885 22.71842 41.55298 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 O 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 -0.466180 0.035048 0.341148 -0.519296 -0.519326 0.366740 -0.479909 -0.480307 -0.749474 -0.761639 -0.749649 -0.749013 0.180496 0.222555 0.195224 0.195001 0.222834 0.218712 0.188764 0.188842 0.218760 0.217760 0.209076 0.210398 0.218188 0.211442 0.218050 0.210430 0.209095 0.217794 0.200453 0.227918 0.228002 0.322066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.144114 0.215544 0.341148 -0.101518 -0.101491 0.366740 -0.072433 -0.072705 -0.112241 -0.113959 -0.112330 -0.092640 0.00000 -7.61598837e-01 1.66325161e-03 -4.78346177e-01 1.39902395e+02 -7.77332362e-03 1.10538418e+02 -2.25728386e+00 3.64266890e-03 1.06932985e+02 -21.2913 -18.9914 -10.1274 -0.0004 -0.0001 0.0004 30.6952 64.2428 164.8552 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1324 64.1553 164.8494 180.8663 188.5605 192.5551 216.0357 231.0474 243.3246 252.6271 265.4396 298.5885 309.6816 329.5339 370.9749 375.7896 404.8652 417.0413 439.6450 465.5988 480.7917 496.4142 579.8975 700.9871 747.7399 766.1814 808.6446 867.6606 893.5999 910.2943 916.5247 921.3523 921.8903 932.0235 970.6116 987.1333 996.4743 1022.8086 1031.3260 1045.7997 1072.1564 1084.3293 1125.8409 1132.5150 1172.3148 1196.1619 1223.7795 1228.2766 1242.2104 1262.8186 1267.8195 1284.6902 1295.1240 1307.2913 1321.7532 1329.7610 1349.3642 1368.9143 1371.7777 1374.1133 1379.8076 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1.0994 1.0997 1.0649 0.0009 0.0083 0.0262 0.0235 0.0298 0.0589 0.0514 0.0327 0.0542 0.0778 0.0751 0.0645 0.1113 0.1428 0.1871 0.1752 0.2033 0.2584 0.2996 0.2978 0.4742 0.3296 0.5427 1.1122 0.8942 0.5342 1.0081 1.1151 0.8875 0.9913 0.7535 0.7580 0.8737 0.6393 1.1884 0.9373 0.8833 0.9041 0.9329 1.2785 1.1135 1.0583 1.2099 1.3834 1.4840 1.8577 2.4270 1.4141 1.8272 1.7154 1.6230 1.2870 1.3363 1.4147 1.4638 1.6093 1.7219 1.6407 1.4665 1.3397 1.4461 1.3976 1.3264 1.3640 1.3235 1.3272 1.3227 1.3440 1.3623 1.3506 1.3933 1.3659 1.3898 1.3962 5.4164 5.4750 5.4989 5.3705 5.3770 5.5147 5.4177 5.5209 5.4532 5.9330 5.9917 5.9529 6.0113 6.0624 6.0655 6.0894 6.0846 6.1054 6.1105 6.1753 6.1904 7.9105 0.1870 0.5917 1.6134 7.4869 0.0214 0.5494 3.6351 0.0350 0.0189 0.3274 15.0289 86.6963 0.1603 1.1092 2.1191 1.2104 3.0885 1.7310 0.3185 1.2215 5.1889 3.2933 3.6410 2.1525 2.1201 0.0327 4.2516 23.4270 0.8168 0.0808 7.8584 5.4756 6.4341 1.9285 27.1188 3.1610 1.2936 2.5498 4.1608 3.4760 29.0903 0.2031 1.7212 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