Gaussian 09 GINC-KIMIK2063 CBGUSER 000103879 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,13,14,5,7,9,8,4,12,10,3,6,11,2,1/E:(2,3)/CRV:6.3,9.3,10.3,14.1/rA:37OO1CCCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s3;s8s9;s1s7;s2s6;s11;s11;s10;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12294.inp" -scrdir="/scratch/" chk=000103879.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103879 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 15 11 37 12 4 5 9 16 6 17 18 7 19 20 8 12 21 11 22 23 10 24 25 10 26 15 13 14 27 28 29 30 31 32 33 34 35 36 1.4293 0.9726 1.2265 1.5395 1.53 1.5068 1.0985 1.5282 1.0967 1.0986 1.5304 1.0971 1.0968 1.5332 1.5023 1.0973 1.5422 1.0954 1.0981 1.5097 1.0983 1.0969 1.3441 1.0878 1.5009 1.5322 1.5303 1.1037 1.0961 1.096 1.0949 1.095 1.0964 1.0947 1.0948 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 9 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 12 5 5 5 11 11 22 6 6 6 10 10 24 3 3 10 8 8 9 1 1 1 7 7 13 2 2 6 11 11 11 28 28 29 11 11 11 31 31 32 10 10 10 34 34 35 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 37 5 9 16 9 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 12 21 12 21 21 11 22 23 22 23 23 10 24 25 24 25 25 10 26 26 9 15 15 7 13 14 13 14 14 6 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.0134 109.9195 112.6528 108.4982 110.7728 108.0434 106.777 112.6866 110.1304 110.0668 108.325 108.256 107.1991 111.0149 109.5283 109.4686 109.9648 109.9445 106.8259 111.8492 110.2558 109.2338 111.0982 108.611 105.5701 114.2009 110.7901 108.1014 107.1731 108.8511 107.5182 114.4979 108.3126 110.5067 107.1828 109.7605 106.184 123.9935 116.7769 119.2246 122.3319 115.931 121.7367 108.3481 107.8803 108.4684 109.606 112.4625 109.9498 123.4471 120.6635 115.8802 110.9753 110.8344 111.6257 106.2759 108.3947 108.5431 111.5199 110.7126 111.5873 105.7225 108.8804 108.1918 110.2346 110.3019 112.2137 108.5464 107.6991 107.722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 5 5 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 12 12 12 21 21 21 4 4 8 8 21 21 5 5 5 22 22 22 23 23 23 6 6 24 24 25 25 3 3 26 26 8 8 8 9 9 9 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 13 13 13 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 13 14 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 10 26 10 26 10 26 8 12 21 8 12 21 8 12 21 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 2 27 2 27 2 27 1 13 14 1 13 14 1 13 14 9 15 9 15 9 15 8 15 8 15 34 35 36 34 35 36 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -179.6047 -61.0199 58.0401 165.7926 -73.1314 44.8499 41.7366 162.8126 -79.2061 -76.2616 44.8144 162.7957 53.0249 174.6494 -68.5341 178.1663 -60.2093 56.6072 -65.2022 56.4222 173.2388 -13.9516 166.8717 -137.5354 43.2879 105.0544 -74.1223 -54.8503 69.2997 -175.1196 -176.9504 -52.8004 62.7803 67.121 -168.729 -53.1483 176.7764 -62.0996 55.4711 55.4078 176.5318 -65.8975 -61.9436 59.1804 176.7511 39.1052 -80.4182 163.6538 -84.572 155.9046 39.9767 159.7376 40.2142 -75.7137 -122.2644 58.8348 2.3177 -176.5831 119.8735 -59.0272 -59.4853 -176.9703 60.4003 177.4081 59.923 -62.7063 61.4047 -56.0804 -178.7097 -11.5616 168.2203 108.5922 -71.6259 -136.5046 43.2772 -1.3519 178.8788 177.8059 -1.9634 59.0539 -60.8017 179.0885 -121.1628 118.9816 -1.1282 59.308 -58.5345 -179.6591 177.0853 59.2428 -61.8817 -58.8049 -176.6474 62.2281 53.1036 -64.3163 175.1156 -66.7122 175.8679 55.2998 170.8522 53.4323 -67.1357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8248 LenP2D= 27072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.53D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00311 0.00331 0.00347 0.00370 0.00437 0.00461 0.00582 0.00737 0.01150 0.01265 0.01309 0.01644 0.03049 0.03112 0.03518 0.03651 0.03817 0.03999 0.04091 0.04395 0.04736 0.04769 0.04877 0.05063 0.05325 0.05433 0.05501 0.05548 0.05589 0.05596 0.05998 0.06275 0.06516 0.06773 0.07095 0.07231 0.08144 0.08556 0.08820 0.08933 0.09432 0.10102 0.12359 0.12539 0.14786 0.15176 0.15609 0.15751 0.15998 0.16000 0.16000 0.16000 0.16000 0.16005 0.16035 0.16083 0.16113 0.16191 0.16482 0.17275 0.18369 0.19095 0.21741 0.22707 0.23088 0.23377 0.25054 0.26492 0.27546 0.28371 0.28658 0.29052 0.29381 0.30147 0.30858 0.30893 0.31696 0.32133 0.32846 0.33340 0.33588 0.33791 0.33885 0.33912 0.33959 0.34000 0.34043 0.34080 0.34101 0.34123 0.34132 0.34168 0.34216 0.34237 0.34267 0.34304 0.34317 0.34579 0.34963 0.35494 0.35793 0.52480 0.54430 0.91293 RFO step: Lambda=-2.29012492D-07. 1 2 3 0.00138675 0.00000135 0.00000000 0.00000127 0.00000061 0.00000061 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 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 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 2.82080 1.87369 2.36736 2.92712 2.93614 2.87749 2.10893 2.93288 2.09388 2.09392 2.91841 2.09090 2.09576 2.91673 2.88937 2.10693 2.92603 2.09322 2.09574 2.88015 2.09722 2.09478 2.57235 2.07963 2.86512 2.91991 2.92135 2.12449 2.09267 2.08686 2.08965 2.08420 2.09275 2.08971 2.09530 2.09395 2.08595 1.89217 1.95994 1.93269 1.88881 1.92816 1.86337 1.88772 1.95110 1.92756 1.90233 1.91691 1.89441 1.86935 1.98288 1.90343 1.88993 1.88402 1.93074 1.86946 1.95724 1.92331 1.87965 1.96957 1.90684 1.82004 2.00028 1.93300 1.89972 1.88396 1.87054 1.87124 1.97442 1.91871 1.90065 1.90888 1.90101 1.85635 2.18594 2.02140 2.07583 2.13111 2.01622 2.13582 1.82083 1.90207 1.90771 1.92630 1.96665 1.93599 2.19491 2.10174 1.98617 1.93768 1.92133 1.94225 1.88841 1.87861 1.89388 1.93174 1.93195 1.94065 1.88553 1.89319 1.87889 1.93984 1.93565 1.95166 1.86067 1.88514 1.88741 -3.12881 -1.07130 1.04709 2.94225 -1.20102 0.84810 0.77768 2.91760 -1.31648 -1.28857 0.85135 2.90046 1.08642 -3.09451 -1.06587 -3.02968 -0.92742 1.10122 -0.98100 1.12126 -3.13329 -0.27791 2.87062 -2.46057 0.68797 1.78900 -1.34565 -1.02217 1.18758 -3.12063 3.11503 -0.95840 1.01657 1.07663 -2.99681 -1.02183 2.93604 -1.21078 0.84222 0.82286 2.95923 -1.27095 -1.21734 0.91903 2.97203 0.70459 -1.43490 2.82092 -1.47994 2.66376 0.63639 2.78717 0.64768 -1.37968 -2.48442 0.68631 -0.28160 2.88914 1.78586 -1.32659 -1.05603 -3.09683 1.01143 3.06443 1.02363 -1.15129 1.05393 -0.98687 3.12139 -0.19686 2.93627 1.94808 -1.20197 -2.31299 0.82014 -0.01956 3.13107 3.11489 -0.01766 0.98713 -1.07953 3.09540 -2.16295 2.05357 -0.05468 1.11210 -0.97854 -3.07897 3.10185 1.01122 -1.08922 -0.98897 -3.07960 1.10315 0.92089 -1.16922 3.02636 -1.09498 3.09809 1.01049 3.01860 0.92849 -1.15911 -0.00018 0.00004 0.00007 -0.00003 0.00004 -0.00002 0.00000 0.00004 0.00000 0.00002 -0.00005 -0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00010 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00005 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00055 0.00009 0.00010 -0.00010 0.00011 -0.00011 -0.00001 -0.00009 0.00003 0.00008 -0.00026 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00013 0.00008 0.00007 0.00002 -0.00001 0.00006 -0.00008 0.00004 -0.00011 0.00008 0.00001 0.00012 0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00006 0.00001 0.00000 0.00001 0.00006 0.00014 0.00011 -0.00021 0.00000 -0.00011 0.00010 -0.00011 -0.00003 0.00015 0.00007 -0.00019 -0.00027 0.00018 0.00006 -0.00011 0.00028 -0.00012 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0.00019 -0.00001 0.00013 -0.00015 0.00011 -0.00024 -0.00002 -0.00004 0.00005 -0.00001 -0.00001 -0.00012 0.00006 0.00005 0.00003 -0.00003 0.00013 -0.00006 0.00000 -0.00004 0.00001 -0.00002 0.00004 0.00007 -0.00010 -0.00005 0.00005 0.00015 0.00007 -0.00015 -0.00049 -0.00038 -0.00037 -0.00057 -0.00046 -0.00045 -0.00072 -0.00060 -0.00059 0.00026 0.00049 0.00039 0.00029 0.00052 0.00042 0.00031 0.00053 0.00043 0.00077 0.00078 0.00085 0.00086 0.00096 0.00097 -0.00036 -0.00034 -0.00029 -0.00062 -0.00059 -0.00054 -0.00043 -0.00041 -0.00036 -0.00029 -0.00013 -0.00031 -0.00027 -0.00012 -0.00029 -0.00048 -0.00033 -0.00050 0.00101 0.00089 0.00076 0.00089 0.00078 0.00065 0.00098 0.00087 0.00074 -0.00114 -0.00091 -0.00113 -0.00090 -0.00123 -0.00100 -0.00050 -0.00051 -0.00017 -0.00066 -0.00068 -0.00033 -0.00053 -0.00054 -0.00020 -0.00080 -0.00081 -0.00077 -0.00078 -0.00072 -0.00072 -0.00012 -0.00011 -0.00012 -0.00012 0.00108 0.00119 0.00104 0.00107 0.00118 0.00104 -0.00027 -0.00033 -0.00029 -0.00013 -0.00019 -0.00015 -0.00027 -0.00034 -0.00030 0.00035 0.00029 0.00023 -0.00002 -0.00009 -0.00014 0.00027 0.00021 0.00015 -0.00088 0.00008 0.00010 -0.00014 0.00019 -0.00003 0.00000 0.00003 0.00001 0.00009 -0.00024 -0.00003 0.00000 -0.00011 -0.00010 -0.00001 0.00041 0.00003 0.00006 0.00000 -0.00004 0.00000 -0.00003 0.00002 -0.00010 0.00020 0.00023 0.00002 -0.00005 -0.00007 -0.00002 -0.00006 -0.00005 0.00001 0.00004 0.00001 -0.00005 0.00046 -0.00009 0.00018 0.00023 -0.00008 -0.00017 -0.00007 0.00002 0.00013 -0.00001 0.00015 0.00000 -0.00031 -0.00030 0.00003 -0.00007 0.00016 0.00027 -0.00008 -0.00015 -0.00013 -0.00010 0.00013 0.00028 -0.00003 0.00030 -0.00012 -0.00012 0.00025 -0.00019 -0.00014 -0.00021 -0.00030 -0.00004 0.00038 0.00003 0.00017 0.00018 -0.00022 0.00004 -0.00018 0.00013 0.00005 0.00022 0.00016 0.00037 -0.00022 0.00002 -0.00048 -0.00006 0.00006 0.00000 -0.00004 -0.00006 -0.00048 0.00032 0.00011 0.00018 0.00004 0.00004 -0.00042 0.00028 0.00000 0.00008 0.00005 -0.00010 0.00001 -0.00021 0.00006 0.00019 0.00015 0.00008 -0.00019 -0.00116 -0.00086 -0.00116 -0.00112 -0.00082 -0.00112 -0.00127 -0.00097 -0.00127 0.00019 0.00023 0.00011 0.00030 0.00033 0.00021 0.00007 0.00010 -0.00002 0.00136 0.00131 0.00141 0.00136 0.00170 0.00165 -0.00030 -0.00033 -0.00048 -0.00058 -0.00062 -0.00077 -0.00030 -0.00033 -0.00048 0.00040 0.00086 0.00054 0.00044 0.00090 0.00058 0.00029 0.00075 0.00043 0.00151 0.00139 0.00138 0.00169 0.00157 0.00156 0.00147 0.00135 0.00134 -0.00020 -0.00007 -0.00040 -0.00026 -0.00001 0.00012 -0.00078 -0.00098 -0.00019 -0.00103 -0.00123 -0.00044 -0.00089 -0.00109 -0.00030 -0.00136 -0.00116 -0.00162 -0.00142 -0.00119 -0.00099 -0.00013 -0.00035 -0.00009 -0.00030 0.00146 0.00176 0.00157 0.00166 0.00196 0.00177 0.00008 -0.00025 -0.00012 0.00031 -0.00002 0.00011 -0.00018 -0.00051 -0.00038 0.00010 -0.00030 -0.00015 -0.00042 -0.00082 -0.00067 0.00023 -0.00017 -0.00002 2.81992 1.87377 2.36746 2.92698 2.93633 2.87746 2.10893 2.93291 2.09389 2.09401 2.91817 2.09087 2.09575 2.91662 2.88927 2.10692 2.92645 2.09324 2.09580 2.88015 2.09718 2.09478 2.57231 2.07965 2.86502 2.92011 2.92158 2.12451 2.09262 2.08679 2.08963 2.08414 2.09270 2.08972 2.09534 2.09397 2.08590 1.89263 1.95985 1.93287 1.88904 1.92808 1.86320 1.88764 1.95112 1.92769 1.90232 1.91706 1.89440 1.86904 1.98259 1.90346 1.88985 1.88419 1.93101 1.86938 1.95709 1.92318 1.87955 1.96970 1.90712 1.82002 2.00057 1.93288 1.89960 1.88422 1.87035 1.87110 1.97421 1.91841 1.90060 1.90925 1.90104 1.85652 2.18612 2.02118 2.07587 2.13094 2.01636 2.13586 1.82105 1.90223 1.90807 1.92607 1.96667 1.93551 2.19485 2.10179 1.98617 1.93764 1.92127 1.94177 1.88873 1.87873 1.89406 1.93178 1.93199 1.94023 1.88581 1.89319 1.87897 1.93989 1.93556 1.95167 1.86046 1.88520 1.88760 -3.12866 -1.07122 1.04690 2.94110 -1.20187 0.84694 0.77656 2.91678 -1.31760 -1.28984 0.85037 2.89918 1.08661 -3.09428 -1.06576 -3.02938 -0.92709 1.10143 -0.98093 1.12136 -3.13331 -0.27655 2.87194 -2.45916 0.68933 1.79070 -1.34400 -1.02247 1.18725 -3.12111 3.11445 -0.95902 1.01581 1.07633 -2.99714 -1.02231 2.93643 -1.20992 0.84277 0.82330 2.96013 -1.27036 -1.21705 0.91978 2.97247 0.70609 -1.43351 2.82230 -1.47825 2.66533 0.63795 2.78864 0.64903 -1.37834 -2.48463 0.68625 -0.28199 2.88888 1.78584 -1.32647 -1.05682 -3.09782 1.01124 3.06340 1.02240 -1.15173 1.05303 -0.98796 3.12109 -0.19822 2.93511 1.94647 -1.20339 -2.31418 0.81915 -0.01970 3.13072 3.11480 -0.01796 0.98859 -1.07777 3.09697 -2.16129 2.05553 -0.05291 1.11217 -0.97879 -3.07909 3.10217 1.01120 -1.08910 -0.98915 -3.08011 1.10277 0.92099 -1.16952 3.02622 -1.09540 3.09728 1.00983 3.01884 0.92833 -1.15912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000022 0.006397 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.449807e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 15 11 37 12 4 5 9 16 6 17 18 7 19 20 8 12 21 11 22 23 10 24 25 10 26 15 13 14 27 28 29 30 31 32 33 34 35 36 1.4927 0.9915 1.2528 1.549 1.5537 1.5227 1.116 1.552 1.108 1.1081 1.5444 1.1065 1.109 1.5435 1.529 1.1149 1.5484 1.1077 1.109 1.5241 1.1098 1.1085 1.3612 1.1005 1.5162 1.5451 1.5459 1.1242 1.1074 1.1043 1.1058 1.1029 1.1074 1.1058 1.1088 1.1081 1.1038 -DE/DX = -0.0002|-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 = 0.0001|-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 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 11 4 4 4 5 5 9 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 12 5 5 5 11 11 22 6 6 6 10 10 24 3 3 10 8 8 9 1 1 1 7 7 13 2 2 6 11 11 11 28 28 29 11 11 11 31 31 32 10 10 10 34 34 35 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 37 5 9 16 9 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 12 21 12 21 21 11 22 23 22 23 23 10 24 25 24 25 25 10 26 26 9 15 15 7 13 14 13 14 14 6 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.4133 112.2965 110.735 108.2207 110.4756 106.7634 108.1581 111.7896 110.4411 108.9953 109.8307 108.5414 107.1059 113.6109 109.0586 108.2847 107.9466 110.6231 107.1121 112.1415 110.1973 107.6959 112.848 109.2538 104.2809 114.6075 110.7526 108.8459 107.9432 107.1742 107.2141 113.1258 109.934 108.8991 109.3707 108.9198 106.3607 125.2449 115.8177 118.9362 122.1038 115.521 122.3733 104.3256 108.9805 109.3035 110.3687 112.6808 110.9242 125.7592 120.4206 113.7993 111.021 110.0842 111.2825 108.1981 107.6365 108.5115 110.6803 110.6927 111.191 108.033 108.4717 107.6526 111.1448 110.9048 111.8219 106.6087 108.0105 108.1406 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 5 5 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 12 12 12 21 21 21 4 4 8 8 21 21 5 5 5 22 22 22 23 23 23 6 6 24 24 25 25 3 3 26 26 8 8 8 9 9 9 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 13 13 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 13 14 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 10 26 10 26 10 26 8 12 21 8 12 21 8 12 21 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 2 27 2 27 2 27 1 13 14 1 13 14 1 13 14 9 15 9 15 9 15 8 15 8 15 34 35 36 34 35 36 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -179.2675 -61.3811 59.9937 168.5787 -68.8131 48.5924 44.5578 167.166 -75.4285 -73.8297 48.7785 166.184 62.2471 -177.3022 -61.0699 -173.5879 -53.1373 63.095 -56.2074 64.2432 -179.5245 -15.9233 164.4746 -140.9803 39.4176 102.5022 -77.0999 -58.566 68.0434 -178.7988 178.4783 -54.9124 58.2455 61.6862 -171.7045 -58.5466 168.2225 -69.3725 48.2559 47.1466 169.5516 -72.8199 -69.7484 52.6565 170.285 40.3698 -82.2137 161.6268 -84.7945 152.622 36.4625 159.693 37.1095 -79.0501 -142.347 39.3229 -16.1343 165.5355 102.322 -76.0082 -60.5063 -177.4354 57.9507 175.5786 58.6496 -65.9643 60.3855 -56.5436 178.8426 -11.2793 168.2358 111.617 -68.8678 -132.5246 46.9906 -1.1207 179.3973 178.47 -1.0119 56.5582 -61.8527 177.3532 -123.928 117.6611 -3.1331 63.7185 -56.0661 -176.4121 177.7231 57.9385 -62.4075 -56.6637 -176.4483 63.2057 52.7631 -66.9914 173.3978 -62.7378 177.5077 57.8969 172.9533 53.1988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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1.106455 4.733680 2.159240 4.991144 2.707376 4.043960 2.734087 5.207983 4.170851 3.269683 5.038693 2.503612 3.899411 3.740065 0.000000 3.487373 6.040650 2.173767 2.810625 1.109026 4.168002 2.195787 4.419039 2.776742 3.788163 2.950013 5.107072 4.349893 2.874956 4.892879 3.073323 3.292220 2.504059 1.782218 0.000000 7.444770 3.016872 3.511742 2.168823 4.731527 1.114939 5.213879 2.181812 3.915771 3.484031 6.712256 2.102839 7.446535 7.161994 4.740104 3.883071 2.487520 2.469734 5.628962 4.830670 0.000000 3.368147 6.127192 2.934278 2.886427 2.196425 4.397159 1.107683 5.391500 4.336918 5.299138 2.163618 4.969657 2.740963 2.845954 6.703443 3.252433 2.405714 2.921533 3.084424 2.502604 4.770124 0.000000 2.596310 5.718739 2.741133 3.341909 2.172890 4.658897 1.109019 5.632213 4.135690 5.296724 2.154423 4.749253 2.711901 3.505683 6.649084 2.458064 2.915735 3.861776 2.567168 3.096019 5.301066 1.784371 0.000000 7.758177 3.890468 3.699428 3.005440 4.824732 2.186771 5.883378 1.109803 3.186977 2.162549 7.231820 3.465906 8.336488 7.349777 2.900780 4.428372 3.954328 2.834300 5.496671 4.595381 2.384673 5.688275 6.228707 0.000000 8.158649 2.504992 3.923260 3.495071 5.362313 2.172430 6.395110 1.108512 3.295455 2.155767 7.843625 2.634268 8.895001 8.258853 2.729372 4.240589 4.330250 3.862790 5.876257 5.473832 2.634788 6.358509 6.448407 1.775820 0.000000 4.862135 4.814215 2.233674 3.514230 2.711393 3.971594 4.179360 3.519976 1.100493 2.124527 5.118092 4.468012 6.518814 5.466316 2.724112 2.675487 4.386878 3.808337 2.438183 2.964810 5.016204 4.808437 4.407632 4.120443 4.187270 0.000000 6.645137 2.063863 3.280091 2.684101 4.561423 2.233606 4.690822 3.546992 4.079385 4.205805 6.201699 1.124229 6.705182 7.170325 5.545476 2.820880 2.425121 3.704627 5.229740 5.217736 2.604844 4.549385 4.220896 4.378741 3.744436 4.989295 0.000000 2.768292 9.421244 6.074125 6.557506 4.787186 8.058506 3.511567 8.953587 7.282374 8.512693 2.200311 8.385049 1.107392 2.781263 9.732933 6.083145 6.071302 6.596863 4.853218 5.097610 8.515676 3.769419 3.724528 9.301249 9.905087 7.273020 7.797327 0.000000 2.690933 8.047740 5.160162 5.607373 4.208871 6.986588 2.766279 8.036603 6.508240 7.711804 2.186074 7.055842 1.104319 3.504731 9.028560 4.912225 4.979738 5.914545 4.375293 4.842495 7.465515 3.071589 2.472127 8.536669 8.883906 6.629474 6.348192 1.791558 0.000000 3.445574 8.428546 5.340181 5.429531 4.281718 6.899871 2.821466 7.953627 6.711406 7.792036 2.202409 7.291307 1.105794 2.836965 9.145170 5.428216 4.780142 5.424796 4.747540 4.542252 7.183065 2.564114 3.105472 8.232655 8.904886 6.968371 6.653729 1.786369 1.793800 0.000000 2.681319 8.252270 4.310138 4.989003 2.797893 6.450452 2.858078 6.763612 4.933758 6.038374 2.193289 7.290845 3.505701 1.102913 6.964792 4.924524 5.158531 4.627386 2.796675 2.348460 7.034197 3.277221 3.840068 6.873286 7.817933 4.765219 7.212254 3.767740 4.347455 3.868975 0.000000 2.797357 9.506769 5.663405 6.229984 4.134987 7.765554 3.534724 8.297164 6.519918 7.677113 2.196850 8.478546 2.749596 1.107438 8.688492 6.082603 6.121597 5.931526 4.131644 3.927463 8.262045 3.828979 4.335476 8.434192 9.347868 6.376281 8.198037 2.522469 3.759694 3.122906 1.788587 0.000000 3.447128 8.477294 4.781265 4.961997 3.432755 6.487685 2.829093 7.100990 5.752003 6.741239 2.201952 7.359071 2.862247 1.105826 7.877480 5.374256 4.821232 4.499533 3.896337 3.014927 6.825330 2.655346 3.833605 7.119868 8.181699 5.890558 7.109629 3.208132 3.873965 2.709378 1.792237 1.786616 0.000000 8.158662 5.182682 4.617202 4.819595 5.510040 4.313673 6.952527 2.830661 3.273254 2.177374 8.060109 5.192159 9.432215 8.050687 1.108784 5.296615 5.918184 4.714313 5.690427 5.238059 4.931122 7.139970 7.329268 2.723847 3.009858 3.534718 6.194392 10.256802 9.664817 9.598028 7.266938 9.025125 8.109601 0.000000 8.262968 4.180569 4.592587 4.971601 5.757599 4.214332 7.132246 2.866277 3.235703 2.173813 8.343041 4.560078 9.641844 8.644416 1.108072 4.910049 5.979676 5.255499 5.822287 5.827273 4.992340 7.440017 7.243618 3.342564 2.578129 3.465211 5.596356 10.515075 9.674781 9.902366 7.943767 9.633188 8.825518 1.777521 0.000000 7.199652 5.253472 4.181198 4.941839 4.927664 4.734977 6.435925 3.525651 2.658923 2.182065 7.410375 5.316210 8.838231 7.540027 1.103838 4.668633 5.995434 5.059901 4.775614 4.870005 5.632820 6.893046 6.706463 3.873388 3.772505 2.392057 6.195129 9.591175 8.991858 9.202778 6.707648 8.440794 7.839726 1.790170 1.791068 0.000000 0.991513 8.804759 5.221576 6.241704 3.847789 7.660897 3.278720 8.211436 6.043401 7.381197 2.036237 7.966899 2.651807 2.647457 8.353438 5.214487 6.128379 6.371358 3.343901 4.257735 8.394737 4.140833 3.503265 8.663306 9.116494 5.688810 7.618440 2.527031 2.969832 3.680333 2.926563 2.550506 3.686877 8.972072 9.130351 7.972512 0.000000 1.0618481 0.2525428 0.2270410 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= 189 189 189 189 189 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8202 LenP2D= 26767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.66D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -657.691606249724 -657.843343969495 -0.151737719772 -658.023008424979 -0.179664455484 -657.275280830796 0.747727594183 -658.025978037051 -0.750697206254 -658.112394939664 -0.086416902613 -658.112733241388 -0.000338301724 -658.112818944691 -0.000085703303 -658.112821493017 -0.000002548326 -658.112995634624 -0.000174141607 -658.112995979662 -0.000000345037 -658.112995925407 0.000000054254 -658.112996146020 -0.000000220612 -658.112996163110 -0.000000017091 -658.112996163786 -0.000000000676 -658.112996163941 -0.000000000155 -658.112996163917 0.000000000025 -658.112996164 17 6.556024331198e+02 -3.602656070198e+03 1.254218408949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20022496e+00 1.53436897e-01 1.35199082e+00 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 8 8 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 0.013156903 -0.011001659 -0.030157570 0.030388741 -0.005558359 -0.030022556 0.003095176 -0.002284669 0.003501716 0.001002018 0.002022368 0.000100398 -0.004092800 0.002270742 -0.000620575 0.009113913 -0.007226827 0.000368322 -0.008456537 -0.009136884 -0.004640779 -0.003971750 -0.004119551 0.006722851 -0.006372644 0.004423344 0.000708850 0.007814755 -0.000419747 -0.001172036 0.001866924 0.014550444 0.017780934 -0.014537249 0.003762898 0.015443065 -0.000751690 0.005750179 0.000933530 0.001716752 -0.003576006 0.004822387 -0.001392596 -0.000237546 -0.001717258 -0.002026139 0.007110370 -0.008141186 -0.004999769 0.005024918 -0.000027387 -0.002719609 -0.003642203 0.004228735 -0.003576826 -0.002377218 -0.004418364 0.001910941 -0.004557359 0.005736521 -0.001128045 0.006215921 0.008255914 0.000618751 0.002702718 0.005019472 -0.001684343 0.005259763 -0.004958729 0.001646005 -0.001955309 0.008902546 0.005474413 0.001684710 -0.002620361 -0.003525588 -0.005774726 -0.004353547 -0.008385222 0.010129558 -0.000224216 -0.007434005 -0.002683555 0.002663462 0.003221221 0.003325780 -0.004490478 -0.000093303 0.004145551 0.005659186 0.005560977 -0.003618817 -0.001057093 -0.008169952 0.000877608 0.001397916 0.001396451 0.001686607 0.006533981 0.004886692 -0.003974756 0.007085403 0.008422753 0.001000100 -0.001334244 -0.002903181 -0.003765687 -0.003286185 -0.015072137 -0.006032701 -0.002622626 0.030388741 0.007566492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -658.125559788013 -658.125649345625 -0.000089557612 -658.125647976320 0.000001369305 -658.125650754769 -0.000002778449 -658.125650804709 -0.000000049940 -658.125650844088 -0.000000039380 -658.125650846480 -0.000000002392 -658.125650846603 -0.000000000123 -658.125650846663 -0.000000000060 -658.125650846657 0.000000000006 -658.125650847 10 6.546784171932e+02 -3.564721671490e+03 1.235828059628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13238 0.85944 0.94402 0.93419 1.08432 1.25264 1.09125 0.32137 0.46839 0.38442 1.13257 0.85912 0.98232 0.85363 1.06397 1.19269 1.10119 0.26048 0.40874 0.32797 1.17431 0.81405 0.72241 0.58405 0.86991 0.87267 0.88232 0.02534 -0.00657 0.06855 1.17429 0.81420 0.72005 0.66916 0.85310 0.90918 0.89549 0.07109 0.23266 0.18511 1.17429 0.81415 0.72102 0.65707 0.85080 0.88157 0.92771 0.05345 0.13883 0.23126 1.17431 0.81403 0.72288 0.61200 0.87411 0.87445 0.88237 0.02160 0.08117 0.09009 1.17429 0.81413 0.72411 0.63969 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0.50717 0.26308 0.51103 0.26074 0.49087 0.17846 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 O O 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 -0.472414 -0.182669 -0.007033 -0.524319 -0.450152 -0.147016 -0.420545 -0.537623 -0.441903 0.419527 0.288819 -0.104309 -0.730992 -0.746090 -0.826863 0.205532 0.219175 0.214771 0.244763 0.203313 0.233986 0.207167 0.205404 0.213319 0.238019 0.217749 0.162758 0.203468 0.236362 0.210680 0.251520 0.201672 0.211201 0.214060 0.229751 0.228232 0.330677 0.00000 -1.37666154e+00 -5.05867527e-02 1.30721761e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4991 -0.1286 3.3226 4.8270 -90.8600 -91.4032 -96.0483 -4.8165 6.5465 4.3572 1.9105 1.3673 -3.2778 -4.8165 6.5465 4.3572 -102.4426 2.8125 -2.4586 -0.2831 -43.4486 24.9904 4.1796 -2.1724 -1.5839 12.2384 -4778.9163 -1061.5939 -445.8682 -1.3703 187.9414 26.5416 25.8807 21.4654 13.2875 -1056.5541 -949.5227 -254.6386 79.4976 37.5151 -5.8812 0 -658.1256508 2.494E-9 4.68E-5 1.4204089,1.0165388,-2.4369477,-3.5809566,4.867189,3.2394766 C01 [X(C13H22O2)] -1.3766615 -0.0505868 1.3072176 @ 0.000009604 0.000122460 0.000188048 0.000058094 0.000002687 -0.000026859 0.000070709 0.000034325 0.000023140 -0.000059249 -0.000014016 -0.000059672 -0.000092566 0.000020256 0.000006806 0.000130163 -0.000029771 -0.000021359 0.000105222 -0.000019417 0.000030410 -0.000019576 -0.000005019 0.000027620 0.000020376 0.000031318 0.000028023 0.000024735 -0.000028264 -0.000056895 -0.000006730 -0.000124161 -0.000232599 -0.000091294 -0.000021400 0.000060456 -0.000084886 0.000063135 -0.000018574 -0.000069115 -0.000085283 0.000031134 -0.000055090 -0.000005088 -0.000039002 -0.000020461 -0.000007769 -0.000008715 0.000000992 -0.000005795 0.000036188 -0.000006993 -0.000007080 0.000021642 0.000010033 0.000001197 0.000011077 0.000014671 -0.000008566 -0.000002864 -0.000019993 0.000014019 -0.000001480 0.000023021 0.000007430 0.000005186 -0.000000989 0.000011147 -0.000002722 -0.000016257 0.000025808 -0.000008351 -0.000002262 -0.000004585 -0.000008774 -0.000010505 0.000013482 -0.000025636 0.000000618 0.000006658 0.000016972 0.000018728 -0.000007762 0.000021407 0.000015480 -0.000015284 0.000027239 0.000022577 -0.000028429 0.000022985 0.000002603 0.000026330 -0.000001799 0.000014166 0.000014285 0.000002347 0.000013900 0.000014320 -0.000003025 0.000012806 -0.000009460 -0.000010654 0.000015771 0.000015906 0.000010702 0.000002120 0.000017778 -0.000011314 -0.000030424 -0.000015388 -0.000031088 188.13789999999995 AuxInfo=1/0/N:15,13,14,5,7,9,8,4,12,10,3,6,11,2,1/E:(2,3)/CRV:6.3,9.3,10.3,14.1/rA:37OO1CCCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s3;s8s9;s1s7;s2s6;s11;s11;s10;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000103879 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,13,14,5,7,9,8,4,12,10,3,6,11,2,1/E:(2,3)/CRV:6.3,9.3,10.3,14.1/rA:37OO1CCCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s3;s8s9;s1s7;s2s6;s11;s11;s10;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21490.inp" -scrdir="/scratch/" chk=000103879-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103879 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000224 0.000053 0.028515 0.007990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.849757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1016.0895343784 194 448 194 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 188.13789999999995 AuxInfo=1/0/N:15,13,14,5,7,9,8,4,12,10,3,6,11,2,1/E:(2,3)/CRV:6.3,9.3,10.3,14.1/rA:37OO1CCCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s3;s8s9;s1s7;s2s6;s11;s11;s10;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.816522 0.000000 4.254480 3.953790 0.000000 5.295019 3.649994 1.548964 0.000000 2.936221 5.484990 1.553736 2.576736 0.000000 6.691259 2.479093 2.567638 1.552013 3.946345 0.000000 2.401970 6.094206 2.592538 3.128101 1.544355 4.617891 0.000000 7.267738 2.908669 3.050403 2.568410 4.396811 1.543467 5.455271 0.000000 5.138073 3.971343 1.522704 2.527455 2.527437 2.877151 3.919948 2.526068 0.000000 6.476751 3.573100 2.561996 2.897840 3.741846 2.559888 5.075584 1.524109 1.361227 0.000000 1.492704 7.602654 3.979532 4.622253 2.602689 6.135180 1.548390 6.873689 5.110793 6.342277 0.000000 6.976683 1.252754 3.103673 2.526883 4.577961 1.528991 5.055190 2.559839 3.500391 3.328048 6.593321 0.000000 2.473051 8.362297 5.119268 5.520770 3.947446 7.002844 2.539776 7.961596 6.415136 7.608380 1.545150 7.306580 0.000000 2.478639 8.451029 4.610628 5.129226 3.106601 6.662870 2.575527 7.205535 5.509907 6.639242 1.545912 7.411413 2.546265 0.000000 7.512247 4.495784 3.960300 4.402183 4.956929 3.929061 6.399411 2.571538 2.522252 1.516155 7.538663 4.574465 8.895025 7.710712 0.000000 4.226504 3.599799 1.115996 2.173880 2.158648 2.910397 2.771838 3.584918 2.150172 3.150433 4.149841 2.860511 5.109537 5.094791 4.482372 0.000000 5.199701 3.964991 2.196781 1.108033 2.905770 2.191634 2.873493 3.522476 3.480673 3.959673 4.374759 2.730743 4.986670 5.059313 5.473468 2.443738 0.000000 5.494086 4.555088 2.178161 1.108056 2.723506 2.174911 3.334801 2.811309 2.893310 3.145127 4.659728 3.473051 5.622420 4.829900 4.528231 3.078885 1.782637 0.000000 2.477473 5.951696 2.181985 3.522139 1.106455 4.733680 2.159240 4.991144 2.707376 4.043960 2.734086 5.207983 4.170851 3.269683 5.038693 2.503612 3.899411 3.740065 0.000000 3.487372 6.040650 2.173767 2.810625 1.109026 4.168002 2.195786 4.419038 2.776742 3.788163 2.950012 5.107072 4.349893 2.874955 4.892879 3.073324 3.292220 2.504059 1.782218 0.000000 7.444771 3.016873 3.511742 2.168823 4.731526 1.114939 5.213879 2.181812 3.915771 3.484031 6.712256 2.102839 7.446535 7.161994 4.740104 3.883071 2.487519 2.469733 5.628963 4.830670 0.000000 3.368147 6.127193 2.934279 2.886427 2.196425 4.397160 1.107683 5.391501 4.336918 5.299139 2.163618 4.969658 2.740963 2.845954 6.703444 3.252434 2.405715 2.921534 3.084425 2.502604 4.770125 0.000000 2.596311 5.718740 2.741133 3.341909 2.172891 4.658897 1.109019 5.632212 4.135690 5.296724 2.154422 4.749253 2.711901 3.505683 6.649084 2.458065 2.915735 3.861776 2.567168 3.096019 5.301066 1.784371 0.000000 7.758177 3.890469 3.699428 3.005441 4.824732 2.186771 5.883378 1.109804 3.186976 2.162549 7.231820 3.465907 8.336488 7.349777 2.900780 4.428372 3.954328 2.834300 5.496671 4.595382 2.384673 5.688276 6.228707 0.000000 8.158650 2.504991 3.923260 3.495072 5.362313 2.172430 6.395110 1.108513 3.295455 2.155767 7.843625 2.634268 8.895002 8.258854 2.729373 4.240589 4.330250 3.862790 5.876258 5.473832 2.634788 6.358510 6.448408 1.775820 0.000000 4.862134 4.814215 2.233673 3.514230 2.711392 3.971594 4.179359 3.519976 1.100493 2.124527 5.118091 4.468012 6.518814 5.466316 2.724112 2.675487 4.386877 3.808336 2.438183 2.964809 5.016204 4.808437 4.407632 4.120442 4.187270 0.000000 6.645137 2.063864 3.280090 2.684101 4.561422 2.233607 4.690823 3.546992 4.079384 4.205805 6.201699 1.124229 6.705182 7.170325 5.545475 2.820879 2.425121 3.704626 5.229740 5.217735 2.604844 4.549386 4.220896 4.378740 3.744435 4.989294 0.000000 2.768291 9.421245 6.074124 6.557505 4.787186 8.058506 3.511566 8.953587 7.282374 8.512693 2.200311 8.385049 1.107392 2.781263 9.732932 6.083145 6.071302 6.596863 4.853218 5.097609 8.515676 3.769419 3.724527 9.301249 9.905087 7.273019 7.797327 0.000000 2.690933 8.047740 5.160162 5.607373 4.208871 6.986589 2.766279 8.036603 6.508240 7.711804 2.186075 7.055842 1.104319 3.504731 9.028560 4.912226 4.979738 5.914545 4.375293 4.842495 7.465515 3.071589 2.472127 8.536669 8.883906 6.629474 6.348192 1.791557 0.000000 3.445574 8.428546 5.340181 5.429530 4.281718 6.899872 2.821465 7.953627 6.711406 7.792035 2.202410 7.291307 1.105793 2.836966 9.145170 5.428216 4.780142 5.424796 4.747540 4.542252 7.183065 2.564113 3.105471 8.232655 8.904886 6.968370 6.653729 1.786369 1.793800 0.000000 2.681319 8.252271 4.310139 4.989004 2.797894 6.450452 2.858078 6.763612 4.933759 6.038375 2.193288 7.290846 3.505701 1.102912 6.964792 4.924525 5.158531 4.627387 2.796676 2.348460 7.034197 3.277221 3.840068 6.873287 7.817934 4.765218 7.212254 3.767739 4.347455 3.868975 0.000000 2.797357 9.506769 5.663405 6.229984 4.134987 7.765555 3.534724 8.297164 6.519918 7.677113 2.196850 8.478546 2.749596 1.107437 8.688492 6.082603 6.121597 5.931526 4.131644 3.927463 8.262045 3.828978 4.335476 8.434193 9.347868 6.376280 8.198037 2.522468 3.759693 3.122905 1.788587 0.000000 3.447128 8.477294 4.781266 4.961997 3.432755 6.487686 2.829093 7.100990 5.752004 6.741240 2.201952 7.359071 2.862247 1.105827 7.877479 5.374257 4.821233 4.499533 3.896337 3.014927 6.825330 2.655346 3.833605 7.119868 8.181700 5.890557 7.109629 3.208132 3.873965 2.709378 1.792237 1.786616 0.000000 8.158662 5.182682 4.617203 4.819596 5.510040 4.313673 6.952527 2.830661 3.273254 2.177374 8.060109 5.192159 9.432216 8.050687 1.108784 5.296615 5.918184 4.714313 5.690427 5.238059 4.931122 7.139971 7.329269 2.723846 3.009859 3.534719 6.194391 10.256802 9.664817 9.598028 7.266939 9.025126 8.109601 0.000000 8.262969 4.180569 4.592588 4.971602 5.757599 4.214332 7.132246 2.866277 3.235703 2.173813 8.343041 4.560078 9.641844 8.644416 1.108072 4.910049 5.979676 5.255499 5.822287 5.827274 4.992341 7.440017 7.243618 3.342564 2.578129 3.465211 5.596356 10.515075 9.674781 9.902366 7.943768 9.633188 8.825518 1.777521 0.000000 7.199652 5.253472 4.181198 4.941839 4.927664 4.734976 6.435924 3.525650 2.658923 2.182065 7.410374 5.316209 8.838231 7.540027 1.103838 4.668632 5.995433 5.059900 4.775614 4.870005 5.632820 6.893046 6.706463 3.873387 3.772505 2.392057 6.195128 9.591175 8.991857 9.202777 6.707648 8.440794 7.839726 1.790170 1.791067 0.000000 0.991512 8.804759 5.221576 6.241704 3.847789 7.660897 3.278720 8.211435 6.043401 7.381197 2.036237 7.966899 2.651807 2.647457 8.353438 5.214487 6.128379 6.371358 3.343901 4.257734 8.394737 4.140833 3.503265 8.663306 9.116495 5.688810 7.618440 2.527030 2.969832 3.680332 2.926563 2.550506 3.686878 8.972072 9.130352 7.972512 0.000000 C13H22O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,13,14,5,7,9,8,4,12,10,3,6,11,2,1/E:(2,3)/CRV:6.3,9.3,10.3,14.1/rA:37OO1CCCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s3;s8s9;s1s7;s2s6;s11;s11;s10;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0618480 0.2525428 0.2270410 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= 9045 NPrTT= 44932 LenC2= 8202 LenP2D= 26767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.66D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -657.725504499185 -657.867594655684 -0.142090156499 -658.017944115462 -0.150349459778 -657.088360557948 0.929583557515 -658.016429533249 -0.928068975301 -658.125352485743 -0.108922952494 -658.125431062088 -0.000078576345 -658.125554858088 -0.000123795999 -658.125558667011 -0.000003808924 -658.125667924575 -0.000109257564 -658.125667691545 0.000000233030 -658.125668302169 -0.000000610624 -658.125668426958 -0.000000124789 -658.125668463328 -0.000000036370 -658.125668464874 -0.000000001546 -658.125668464992 -0.000000000118 -658.125668464992 0.000000000000 -658.125668465 17 6.546783362241e+02 -3.564721564748e+03 1.235828025680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616154. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 1.96D+02 8.21D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 8.55D+01 2.80D+00. 111 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 1.08D-01 3.27D-02. 111 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 1.94D-05 3.41D-04. 48 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 1.47D-09 2.53D-06. 3 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 5.71D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 495 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.652 -7.392 132.070 -1.736 -1.513 118.934 272.730 -8.359 203.998 -3.623 -3.375 218.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2093.900S 2017-07-29T06:18:14.000+02:00 -18.76511 -18.75142 -9.98468 -9.95937 -9.91577 -9.90114 -9.90025 -9.89978 -9.89472 -9.89007 -9.88803 -9.88777 -9.88339 -9.88194 -9.88128 -0.95630 -0.91851 -0.76701 -0.72711 -0.69964 -0.69555 -0.64266 -0.62555 -0.61232 -0.58391 -0.57292 -0.51926 -0.50826 -0.49676 -0.44868 -0.43820 -0.42781 -0.41584 -0.40572 -0.39668 -0.39136 -0.37922 -0.37321 -0.36648 -0.36209 -0.35264 -0.35162 -0.34348 -0.33323 -0.32441 -0.32366 -0.32024 -0.31630 -0.30456 -0.30086 -0.29213 -0.28149 -0.27280 -0.26379 -0.25970 -0.21420 -0.20271 -0.19500 -0.07290 -0.00226 0.04182 0.08291 0.09189 0.09788 0.10134 0.10295 0.10641 0.11434 0.11647 0.11886 0.12588 0.13762 0.13870 0.14654 0.14867 0.15336 0.15772 0.16384 0.16474 0.17473 0.17632 0.17837 0.18193 0.19525 0.19608 0.20033 0.20407 0.21020 0.22259 0.22544 0.23505 0.24105 0.25183 0.25366 0.26039 0.26895 0.27616 0.28123 0.28874 0.29642 0.30288 0.32016 0.32476 0.33043 0.34190 0.34946 0.35832 0.37092 0.37415 0.37738 0.38120 0.39315 0.40750 0.41663 0.42715 0.43213 0.44273 0.45131 0.46400 0.47198 0.48041 0.49855 0.50484 0.51018 0.52358 0.53409 0.54428 0.54890 0.56775 0.57519 0.58667 0.61439 0.67318 0.68279 0.68852 0.71873 0.74833 0.76574 0.77575 0.81446 0.83296 0.84384 0.85633 0.87574 0.89814 0.91614 0.92840 0.94592 0.95418 0.97856 0.99167 0.99486 1.01846 1.03511 1.04114 1.05930 1.06877 1.08064 1.08513 1.10300 1.10740 1.12305 1.14247 1.14592 1.15160 1.18186 1.21544 1.24404 1.24723 1.26684 1.27835 1.29391 1.33081 1.33864 1.41504 1.46927 1.55225 1.67983 1.70134 22.40639 22.47105 22.50287 22.58002 22.60118 22.62936 22.63579 22.64380 22.66429 22.68136 22.69459 22.71768 22.76961 41.52184 41.52476 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 O O 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 -0.472432 -0.182658 -0.007079 -0.524289 -0.450126 -0.147063 -0.420620 -0.537588 -0.441858 0.419519 0.288900 -0.104317 -0.731017 -0.746100 -0.826881 0.205539 0.219166 0.214767 0.244763 0.203317 0.233992 0.207177 0.205412 0.213308 0.238022 0.217731 0.162758 0.203475 0.236365 0.210689 0.251520 0.201672 0.211203 0.214067 0.229757 0.228234 0.330675 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 O O C C C C C C C C C C C C C -0.141757 -0.182658 0.198461 -0.090356 -0.002047 0.086929 -0.008031 -0.086258 -0.224128 0.419519 0.288900 0.058441 -0.080488 -0.081705 -0.154822 0.00000 1.37508065e+00 7.94992425e-02 1.30744483e+00 1.79651987e+02 -7.39183836e+00 1.32070385e+02 -1.73577909e+00 -1.51322558e+00 1.18934172e+02 -4.9450 -0.0007 -0.0006 -0.0002 4.7238 14.5339 30.7503 41.8096 59.7299 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6250 41.2381 59.7218 66.0431 85.2598 111.9131 145.0062 164.7104 181.1173 201.6299 215.1469 242.9935 257.9434 263.8179 288.6000 323.2748 325.3829 336.3288 374.4670 397.4880 411.9352 437.8694 444.7817 466.0928 523.6398 564.4368 618.9100 645.2962 741.6691 761.0608 812.4671 816.9190 838.2318 850.2549 881.0630 909.9542 913.9424 920.7636 929.0504 967.6706 978.7142 991.1042 1012.5997 1031.2555 1050.7125 1064.1228 1076.5447 1098.2114 1106.4723 1135.9293 1153.9513 1161.3028 1172.1348 1185.7702 1205.8756 1225.4708 1246.0625 1257.4495 1294.8866 1302.4957 1307.3566 1318.4387 1325.8982 1336.1826 1349.4172 1360.8384 1369.2744 1375.1313 1390.3034 1391.2432 1392.4006 1443.9772 1444.3452 1460.7021 1460.8836 1462.4015 1463.0442 1470.5023 1471.9287 1475.3990 1485.9205 1642.9182 1695.1946 2836.6492 2899.5985 2929.9273 2957.4206 2965.7808 2968.2003 2970.3111 2976.1640 2976.5123 2978.0195 3013.5474 3023.8434 3029.6446 3032.8768 3053.1745 3058.7463 3067.0172 3078.0494 3084.4538 3085.7870 3094.9946 3550.3748 3.8468 3.8899 4.2651 4.8202 3.0695 2.5680 2.3174 1.3256 2.7183 2.0475 1.0797 1.5370 2.0066 2.1018 1.0521 2.5910 2.4334 2.4006 2.3704 2.4426 2.4164 3.5631 2.6868 2.9810 3.0178 3.0981 3.7616 3.0145 3.3897 1.4274 2.9430 1.5562 2.3916 2.1275 2.3409 1.5681 1.7343 1.9685 2.0313 1.9130 1.4223 1.5404 1.6236 1.4627 2.1485 1.8882 2.0444 1.5862 1.6801 1.4937 1.2785 1.9184 2.1976 2.2630 1.4359 1.6784 1.7033 1.3413 1.2869 1.3329 1.5099 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