Gaussian 09 GINC-KIMIK2073 CBGUSER 000235857 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:11,10,7,6,21,18,19,14,15,12,13,9,8,5,4,17,16,20,2,1,3/E:(6,7)(8,9)(10,11)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8;s8;s9;s9;s1s13;s2s12;s14;s15;s3s16s17;s18s19;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s21;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22423.inp" -scrdir="/scratch/" chk=000235857.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235857 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 21 16 41 17 42 20 43 5 6 8 22 7 9 23 10 24 25 11 26 27 12 13 14 15 28 29 30 31 32 33 17 34 16 35 18 36 19 37 20 20 21 38 21 39 40 1.3656 1.0024 1.3776 0.9891 1.3815 0.9961 1.5535 1.5452 1.5174 1.12 1.5467 1.5163 1.1236 1.5259 1.1093 1.1077 1.5248 1.1095 1.1097 1.405 1.4023 1.4051 1.4028 1.098 1.0952 1.096 1.0957 1.0975 1.0961 1.3992 1.0841 1.3998 1.0878 1.3968 1.0883 1.3977 1.0879 1.413 1.4043 1.3985 1.0887 1.3978 1.0882 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 16 17 20 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 10 10 24 5 5 5 11 11 26 4 4 12 5 5 14 6 6 6 28 28 29 7 7 7 31 31 32 8 8 17 8 8 16 9 9 18 9 9 19 1 1 13 2 2 12 14 14 21 15 15 21 3 3 16 18 18 19 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 41 42 43 6 8 22 8 22 22 7 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 13 13 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 16 35 35 18 36 36 19 37 37 13 20 20 12 20 20 21 38 38 21 39 39 16 17 17 19 40 40 110.7722 111.5727 109.5904 111.4248 110.5909 107.8556 109.7582 107.7931 109.3373 112.8259 112.3543 106.8962 109.8957 106.4988 108.0418 112.0716 109.3317 110.0876 109.532 109.7543 105.8719 115.082 108.7488 108.2751 109.3061 109.1963 105.8284 119.2046 120.512 120.2783 118.8203 122.0775 119.0941 111.4852 111.897 111.0928 107.3832 107.2483 107.4986 111.8861 111.4723 110.9619 107.6503 107.4525 107.1901 119.357 120.4216 120.2203 119.7844 121.4364 118.7786 120.3907 120.0933 119.5153 120.3743 119.9885 119.6365 117.5288 121.707 120.7638 123.6147 115.0167 121.3684 120.2351 119.8218 119.9428 120.2817 119.8138 119.9045 116.531 125.0223 118.4464 119.6241 120.1571 120.2185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 41 41 42 42 43 43 6 6 6 8 8 8 22 22 22 5 5 5 8 8 8 22 22 22 5 5 6 6 22 22 4 4 4 9 9 9 23 23 23 4 4 7 7 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 8 8 34 34 8 8 35 35 9 9 36 36 9 9 37 37 1 1 13 13 2 2 12 12 14 14 38 38 15 15 39 39 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 17 17 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 13 20 12 20 16 17 7 9 23 7 9 23 7 9 23 10 24 25 10 24 25 10 24 25 12 13 12 13 12 13 11 26 27 11 26 27 11 26 27 14 15 14 15 14 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 34 17 34 16 35 16 35 18 36 18 36 19 37 19 37 2 20 2 20 1 20 1 20 21 38 21 38 21 39 21 39 3 17 3 17 3 16 3 16 19 40 19 40 18 40 18 40 179.4596 -0.7591 -2.3124 177.859 177.2208 -2.9545 59.4189 -175.6694 -57.3167 -178.2135 -53.3019 65.0508 -58.6985 66.2131 -175.4342 -171.7446 -50.1048 65.8012 65.4095 -172.9506 -57.0446 -53.5896 68.0503 -176.0437 122.8255 -57.9922 -113.8373 65.345 4.2074 -176.6102 60.0011 -62.9799 -177.5266 -66.2387 170.7802 56.2335 176.9722 53.9911 -60.5556 138.2966 -42.7514 -95.1971 83.7549 20.6215 -160.4265 -59.4439 60.8372 -179.0059 179.0311 -60.6878 59.4691 63.1994 -176.5194 -56.3626 -57.5893 63.0175 -177.5902 65.094 -174.2993 -54.907 -179.5658 -58.959 60.4333 179.6265 -0.7453 0.4422 -179.9296 -179.591 0.6837 -0.4175 179.8573 178.9717 -1.3513 -0.0121 179.6649 -178.9351 1.3652 0.0142 -179.6856 179.8493 -0.3326 0.2204 -179.9615 -179.9376 0.279 -0.2051 -179.9885 -0.0398 179.7851 -179.7186 0.1062 0.0356 -179.9001 179.7364 -0.1993 -0.1027 -179.9394 179.6716 -0.1651 0.2046 -179.9738 -179.6282 0.1934 0.0892 179.9045 -179.7354 0.0799 -0.0872 -179.9024 179.8485 0.0333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 13187 LenP2D= 42256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.21D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00268 0.00324 0.00441 0.00478 0.00616 0.00888 0.01386 0.01652 0.01753 0.01932 0.01970 0.01989 0.02034 0.02043 0.02052 0.02058 0.02065 0.02072 0.02077 0.02093 0.02107 0.02115 0.02118 0.02120 0.02124 0.02144 0.02239 0.03466 0.03578 0.03783 0.04283 0.04723 0.04799 0.05002 0.05378 0.05520 0.05554 0.05570 0.05652 0.05973 0.06113 0.08471 0.09024 0.12193 0.12707 0.15180 0.15791 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16012 0.16036 0.16054 0.16095 0.16222 0.16414 0.18478 0.19690 0.21631 0.21996 0.22003 0.23340 0.23476 0.23682 0.23907 0.23997 0.24349 0.24970 0.25008 0.25045 0.25335 0.26469 0.27912 0.29094 0.29657 0.29978 0.30701 0.30901 0.31464 0.31742 0.32657 0.32742 0.32846 0.32969 0.33502 0.33988 0.34110 0.34154 0.34176 0.34324 0.34421 0.34980 0.34996 0.35039 0.35067 0.35152 0.35417 0.35547 0.40425 0.41500 0.41573 0.41892 0.43390 0.44228 0.45041 0.45240 0.45294 0.45756 0.45915 0.46066 0.47295 0.48265 0.48723 0.48977 0.49680 0.51087 RFO step: Lambda=-1.32511894D-07. 1 2 0.00109788 0.00000086 0.00000064 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.64564 1.87711 2.67716 1.86422 2.66283 1.87244 2.97210 2.94245 2.89829 2.09711 2.96033 2.89801 2.09777 2.91743 2.09015 2.09575 2.91872 2.09246 2.09402 2.67857 2.68018 2.68148 2.68495 2.08646 2.09244 2.08924 2.09047 2.08601 2.08916 2.66459 2.07326 2.66137 2.06810 2.67025 2.07397 2.66949 2.07211 2.67016 2.65865 2.67140 2.07138 2.67203 2.07213 2.07101 1.89957 1.94574 1.90559 1.96055 1.92451 1.89010 1.94228 1.86420 1.87863 1.99363 1.96695 1.85506 1.93311 1.84094 1.86287 1.97931 1.90441 1.90996 1.89831 1.91043 1.85742 2.03330 1.89440 1.87285 1.90699 1.89725 1.85043 2.10275 2.09959 2.08085 2.08807 2.13840 2.05604 1.94303 1.93708 1.93529 1.88012 1.88550 1.88036 1.95390 1.94328 1.92378 1.88649 1.87507 1.87832 2.09286 2.09170 2.09854 2.10259 2.12062 2.05996 2.11885 2.07776 2.08652 2.11384 2.09226 2.07706 2.09809 2.08890 2.09620 2.18745 1.98830 2.10743 2.09595 2.09168 2.09555 2.10035 2.08984 2.09300 2.04959 2.14716 2.08643 2.08133 2.10076 2.10109 3.13725 -0.00391 -0.06595 3.07794 3.12715 -0.01280 0.84438 3.07062 -1.17795 3.02168 -1.03527 0.99934 -1.21017 1.01606 3.05068 -3.11584 -0.99701 1.02890 0.99987 3.11870 -1.13858 -1.04598 1.07285 3.09875 1.99605 -1.14833 -2.09942 1.03938 -0.06235 3.07644 1.02043 -1.13995 -3.13256 -1.22304 2.89976 0.90715 3.05096 0.89058 -1.10203 2.31042 -0.87186 -1.71498 1.38593 0.28046 -2.90182 -1.08367 1.01047 3.09977 3.07727 -1.11178 0.97752 1.05452 -3.13453 -1.04523 -1.03748 1.07649 -3.12348 1.11641 -3.05280 -0.96959 3.12836 -1.04085 1.04236 -3.13642 -0.00852 0.00794 3.13583 3.13969 -0.00639 -0.00467 3.13244 3.09988 -0.05329 -0.00293 3.12708 -3.09670 0.05202 0.00492 -3.12955 3.13733 -0.00671 0.00949 -3.13455 -3.14111 0.00006 0.00482 -3.13720 -0.00152 3.13460 -3.13148 0.00464 -0.00247 3.13875 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0.00019 0.00009 0.00010 0.00019 0.00017 -0.00016 0.00007 0.00005 0.00004 -0.00008 0.00010 0.00010 -0.00004 0.00005 -0.00004 0.00001 -0.00004 -0.00001 -0.00004 -0.00005 -0.00006 0.00001 -0.00009 -0.00012 -0.00005 -0.00008 -0.00010 -0.00006 -0.00005 -0.00012 -0.00003 -0.00006 -0.00003 -0.00007 -0.00005 -0.00007 0.00000 -0.00005 -0.00010 -0.00004 -0.00007 -0.00005 -0.00005 0.00005 0.00002 0.00001 0.00007 0.00032 -0.00011 -0.00008 -0.00021 -0.00001 0.00012 -0.00013 0.00008 0.00020 -0.00021 -0.00010 0.00026 -0.00033 -0.00008 -0.00010 0.00011 0.00012 0.00007 -0.00029 0.00017 -0.00007 0.00004 0.00009 -0.00012 0.00010 0.00002 0.00011 -0.00005 -0.00004 0.00015 -0.00002 -0.00019 0.00006 -0.00003 0.00002 0.00004 -0.00009 0.00007 0.00004 0.00005 -0.00011 -0.00001 -0.00010 0.00012 -0.00003 -0.00013 0.00016 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 -0.00004 0.00000 0.00003 -0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00001 -0.00027 -0.00041 -0.00084 -0.00069 -0.00115 -0.00121 -0.00043 -0.00015 -0.00029 -0.00024 0.00003 -0.00011 -0.00014 0.00013 -0.00001 -0.00013 -0.00031 -0.00039 -0.00053 -0.00072 -0.00080 -0.00036 -0.00054 -0.00062 0.00044 -0.00016 0.00070 0.00010 0.00041 -0.00020 0.00011 0.00039 0.00034 0.00001 0.00029 0.00024 0.00014 0.00042 0.00037 -0.00226 -0.00163 -0.00202 -0.00140 -0.00223 -0.00160 0.00022 0.00039 0.00028 0.00054 0.00070 0.00060 0.00038 0.00055 0.00044 0.00042 0.00043 0.00028 0.00003 0.00004 -0.00011 0.00012 0.00013 -0.00002 -0.00029 -0.00027 0.00031 0.00033 0.00024 0.00051 -0.00036 -0.00009 0.00046 0.00050 -0.00014 -0.00010 -0.00048 -0.00041 0.00014 0.00021 0.00003 -0.00014 0.00001 -0.00016 0.00010 0.00023 -0.00017 -0.00003 0.00004 0.00007 0.00000 0.00003 -0.00003 -0.00009 -0.00010 -0.00017 0.00002 0.00008 -0.00012 -0.00006 -0.00007 -0.00014 0.00008 0.00001 0.00007 0.00011 0.00004 0.00008 -0.00007 -0.00012 -0.00001 -0.00006 2.64578 1.87729 2.67725 1.86432 2.66302 1.87260 2.97194 2.94252 2.89835 2.09715 2.96025 2.89811 2.09788 2.91738 2.09020 2.09571 2.91874 2.09241 2.09401 2.67853 2.68013 2.68142 2.68496 2.08637 2.09233 2.08920 2.09039 2.08591 2.08910 2.66455 2.07314 2.66134 2.06804 2.67022 2.07390 2.66945 2.07203 2.67016 2.65860 2.67130 2.07134 2.67196 2.07209 2.07096 1.89962 1.94576 1.90560 1.96061 1.92482 1.88998 1.94220 1.86399 1.87862 1.99375 1.96682 1.85514 1.93331 1.84074 1.86277 1.97957 1.90408 1.90988 1.89821 1.91054 1.85755 2.03338 1.89411 1.87302 1.90692 1.89729 1.85052 2.10262 2.09969 2.08087 2.08817 2.13835 2.05600 1.94318 1.93705 1.93511 1.88018 1.88548 1.88038 1.95394 1.94319 1.92385 1.88653 1.87512 1.87821 2.09284 2.09160 2.09866 2.10256 2.12050 2.06012 2.11886 2.07776 2.08651 2.11384 2.09232 2.07700 2.09806 2.08890 2.09623 2.18740 1.98832 2.10746 2.09597 2.09167 2.09553 2.10037 2.08986 2.09296 2.04961 2.14719 2.08639 2.08131 2.10078 2.10109 3.13698 -0.00433 -0.06680 3.07725 3.12600 -0.01402 0.84396 3.07046 -1.17825 3.02144 -1.03524 0.99923 -1.21031 1.01620 3.05067 -3.11596 -0.99732 1.02850 0.99934 3.11798 -1.13938 -1.04634 1.07231 3.09813 1.99649 -1.14850 -2.09871 1.03948 -0.06195 3.07624 1.02054 -1.13957 -3.13222 -1.22303 2.90005 0.90739 3.05110 0.89100 -1.10166 2.30816 -0.87349 -1.71700 1.38454 0.27823 -2.90341 -1.08345 1.01085 3.10005 3.07781 -1.11108 0.97812 1.05490 -3.13398 -1.04479 -1.03706 1.07692 -3.12320 1.11644 -3.05276 -0.96970 3.12848 -1.04072 1.04234 -3.13670 -0.00879 0.00825 3.13616 3.13993 -0.00588 -0.00503 3.13235 3.10034 -0.05279 -0.00307 3.12698 -3.09718 0.05161 0.00505 -3.12934 3.13735 -0.00685 0.00950 -3.13471 -3.14101 0.00029 0.00465 -3.13723 -0.00148 3.13467 -3.13148 0.00467 -0.00250 3.13866 3.13196 -0.01007 0.00245 -3.14066 -3.13885 0.00122 -0.00187 3.14133 -3.14113 0.00207 0.00412 3.14128 -3.13202 0.00513 -0.00216 -3.13932 3.13986 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.006948 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.493586e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 21 16 41 17 42 20 43 5 6 8 22 7 9 23 10 24 25 11 26 27 12 13 14 15 28 29 30 31 32 33 17 34 16 35 18 36 19 37 20 20 21 38 21 39 40 1.4 0.9933 1.4167 0.9865 1.4091 0.9909 1.5728 1.5571 1.5337 1.1097 1.5665 1.5336 1.1101 1.5438 1.1061 1.109 1.5445 1.1073 1.1081 1.4174 1.4183 1.419 1.4208 1.1041 1.1073 1.1056 1.1062 1.1039 1.1055 1.41 1.0971 1.4083 1.0944 1.413 1.0975 1.4126 1.0965 1.413 1.4069 1.4136 1.0961 1.414 1.0965 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 16 17 20 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 10 10 24 5 5 5 11 11 26 4 4 12 5 5 14 6 6 6 28 28 29 7 7 7 31 31 32 8 8 17 8 8 16 9 9 18 9 9 19 1 1 13 2 2 12 14 14 21 15 15 21 3 3 16 18 18 19 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 41 42 43 6 8 22 8 22 22 7 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 13 13 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 16 35 35 18 36 36 19 37 37 13 20 20 12 20 20 21 38 38 21 39 39 16 17 17 19 40 40 108.8374 111.4826 109.1823 112.3311 110.2662 108.2945 111.2844 106.8108 107.6375 114.2266 112.698 106.2869 110.759 105.4783 106.7346 113.4063 109.1148 109.4325 108.7652 109.4596 106.4226 116.4996 108.5408 107.3064 109.2624 108.7044 106.0216 120.4786 120.2975 119.2237 119.6373 122.521 117.8023 111.3274 110.9862 110.8842 107.7228 108.0314 107.7365 111.9502 111.342 110.2243 108.0879 107.4334 107.6199 119.9119 119.8457 120.2377 120.4695 121.5028 118.0273 121.4012 119.0468 119.5487 121.1142 119.8778 119.0067 120.2118 119.685 120.1031 125.3317 113.9215 120.7467 120.0889 119.8442 120.0662 120.3413 119.7389 119.9198 117.4331 123.0232 119.5436 119.2513 120.3644 120.3838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 41 41 42 42 43 43 6 6 6 8 8 8 22 22 22 5 5 5 8 8 8 22 22 22 5 5 6 6 22 22 4 4 4 9 9 9 23 23 23 4 4 7 7 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 8 8 34 34 8 8 35 35 9 9 36 36 9 9 37 37 1 1 13 13 2 2 12 12 14 14 38 38 15 15 39 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 16 16 17 17 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 13 20 12 20 16 17 7 9 23 7 9 23 7 9 23 10 24 25 10 24 25 10 24 25 12 13 12 13 12 13 11 26 27 11 26 27 11 26 27 14 15 14 15 14 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 34 17 34 16 35 16 35 18 36 18 36 19 37 19 37 2 20 2 20 1 20 1 20 21 38 21 38 21 39 21 39 3 17 3 17 3 16 3 16 19 40 19 40 18 40 18 179.7514 -0.2243 -3.7789 176.3529 179.1724 -0.7336 48.3795 175.9334 -67.4918 173.1294 -59.3167 57.2581 -69.3376 58.2162 174.791 -178.5244 -57.1244 58.9514 57.2884 178.6884 -65.2358 -59.9303 61.4697 177.5455 114.3654 -65.7947 -120.2876 59.5522 -3.5726 176.2672 58.4663 -65.3146 -179.4827 -70.075 166.1442 51.976 174.8072 51.0263 -63.1418 132.3771 -49.954 -98.2609 79.408 16.0691 -166.262 -62.0897 57.8954 177.6036 176.3146 -63.7003 56.0079 60.4195 -179.5954 -59.8871 -59.4433 61.6783 -178.9622 63.9656 -174.9127 -55.5533 179.2419 -59.6364 59.723 -179.7034 -0.4884 0.455 179.6701 179.8909 -0.3663 -0.2673 179.4755 177.6101 -3.0534 -0.1679 179.1685 -177.4278 2.9803 0.2817 -179.3101 179.7556 -0.3846 0.5438 -179.5965 -179.9721 0.0035 0.2762 -179.7482 -0.0873 179.5992 -179.4205 0.266 -0.1415 179.8372 179.4538 -0.5675 0.1395 -179.951 -179.8362 0.0733 -0.1031 179.9927 -179.978 0.1179 0.2322 179.9753 -179.4536 0.2896 -0.1198 -179.8629 179.9016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 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0.87417 0.90584 0.87962 0.11621 0.17340 0.11695 1.17435 0.81388 0.75303 0.38160 0.86699 0.81765 0.91658 -0.07178 0.05165 -0.46983 1.17438 0.81384 0.75644 0.39273 0.76205 0.90900 0.92338 0.18062 -0.14196 -0.30506 1.17421 0.81431 0.72470 0.68474 0.91015 0.91712 0.89554 0.20454 0.21653 0.18339 1.17420 0.81435 0.72399 0.68934 0.91473 0.93088 0.88174 0.21276 0.24344 0.14834 1.17423 0.81403 0.73738 0.55389 0.88265 0.86216 0.92845 0.21744 0.25943 0.28474 1.17423 0.81400 0.74047 0.54602 0.87988 0.85249 0.93833 0.19584 0.24949 0.19877 1.17436 0.81399 0.75264 0.54285 0.77363 0.92203 0.93574 0.24167 0.08727 0.20787 1.17433 0.81395 0.75275 0.51897 0.77897 0.92795 0.93194 0.23584 0.06248 0.16884 1.17435 0.81389 0.77119 0.30029 0.90134 0.87451 0.79482 0.04173 0.13539 -0.00988 1.17432 0.81393 0.76624 0.27923 0.90673 0.86053 0.81038 0.02717 0.13997 -0.06523 1.17438 0.81410 0.75499 0.51460 0.76246 0.92616 0.93351 0.23934 0.05871 0.05796 1.17437 0.81408 0.75316 0.52448 0.76580 0.92212 0.93819 0.24308 0.01820 0.12595 1.17421 0.81399 0.75613 0.32124 0.79978 0.86030 0.94636 0.07687 0.16359 0.17590 1.17438 0.81414 0.75415 0.52516 0.77160 0.93478 0.91842 0.24137 0.14540 -0.02692 0.51542 0.28803 0.51338 0.27200 0.51618 0.27884 0.51510 0.27081 0.51557 0.28306 0.51363 0.26764 0.51281 0.24523 0.51568 0.28009 0.51526 0.26633 0.51748 0.26618 0.51427 0.23521 0.51446 0.26549 0.51980 0.24988 0.51535 0.23131 0.52067 0.24333 0.52310 0.24864 0.52023 0.25388 0.52119 0.25349 0.52034 0.25074 0.46888 0.14845 0.47814 0.14987 0.46763 0.13761 -0.3127 0.1658 2.8743 2.8960 -126.3922 -121.3576 -114.4593 5.2786 5.9656 1.7364 -5.6558 -0.6212 6.2770 5.2786 5.9656 1.7364 73.7726 55.2881 30.9434 1.4233 32.1679 -1.7236 12.9178 27.5006 -6.8458 1.5507 -4362.1287 -2639.5278 -1040.9833 99.8771 -27.2824 -107.4273 76.7288 63.0038 77.4358 -1130.9917 -882.3458 -627.1192 18.5445 -0.8511 -8.1972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:11,10,7,6,21,18,19,14,15,12,13,9,8,5,4,17,16,20,2,1,3/E:(6,7)(8,9)(10,11)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8;s8;s9;s9;s1s13;s2s12;s14;s15;s3s16s17;s18s19;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s21;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.797930 0.000000 2.755728 2.751625 0.000000 4.995298 5.073145 5.777820 0.000000 5.405052 5.995094 6.482946 1.572766 0.000000 5.359341 6.059488 6.499944 1.557079 2.599819 0.000000 6.800341 7.438051 8.026121 2.636220 1.566539 3.043432 0.000000 3.733124 3.782369 4.244304 1.533712 2.548907 2.551572 3.967018 0.000000 5.754089 5.676665 6.393849 2.585884 1.533558 3.967070 2.551241 3.043260 0.000000 5.626800 5.813858 6.402578 2.591870 3.988273 1.543836 4.501157 3.049314 5.175536 0.000000 7.955442 7.778557 8.829379 3.210952 2.645517 3.597866 1.544523 4.663288 3.232914 4.763265 0.000000 4.224557 2.511113 3.756734 2.562561 3.603029 3.650401 4.994838 1.417438 3.629180 3.733519 5.395945 0.000000 2.434699 4.225051 3.709583 2.560974 3.162480 3.118489 4.579329 1.418288 3.741566 3.643242 5.594961 2.446150 0.000000 5.698192 6.178060 6.483160 3.757191 2.552937 5.051698 3.460188 3.880646 1.418979 6.313325 4.370378 4.463920 4.161361 0.000000 6.638256 5.446463 6.744801 3.120675 2.591007 4.581364 3.327676 3.559346 1.420816 5.543912 3.361338 3.646244 4.586072 2.431653 0.000000 1.400013 3.680218 2.411790 3.858453 4.455723 4.432340 5.932567 2.453705 4.745748 4.671474 6.926207 2.824551 1.408339 4.932579 5.467446 0.000000 3.714169 1.416693 2.475030 3.856578 4.773945 4.818840 6.255472 2.447584 4.653372 4.741789 6.765460 1.410041 2.813079 5.184184 4.705640 2.436460 0.000000 6.526912 6.457473 6.914831 4.943555 3.864278 6.342431 4.672062 4.914783 2.469729 7.516882 5.335077 5.177166 5.243730 1.413036 2.818368 5.777898 5.712136 0.000000 7.364794 5.759948 7.162461 4.475900 3.887341 5.972116 4.571722 4.663798 2.467502 6.880439 4.539653 4.488729 5.587503 2.813011 1.412634 6.242404 5.280682 2.439500 0.000000 2.432263 2.367015 1.409110 4.369924 5.129175 5.143884 6.659973 2.836218 5.137698 5.146429 7.435419 2.448667 2.444609 5.399476 5.521267 1.412987 1.406899 5.998547 6.109355 0.000000 7.321947 6.266095 7.248803 5.242335 4.393644 6.738661 5.134801 5.252452 2.861109 7.769472 5.410710 5.194836 5.878212 2.449072 2.452115 6.388287 5.762652 1.413644 1.413976 6.337173 0.000000 5.853849 5.001956 6.218263 1.109742 2.191087 2.157663 2.943216 2.148302 2.802856 2.798968 2.958024 2.595062 3.447805 4.156703 2.804034 4.601387 4.002406 5.157873 4.140541 4.825466 5.158245 0.000000 4.762212 6.250022 6.251238 2.164527 1.110094 2.857271 2.148148 2.716791 2.136464 4.280202 3.537372 3.966578 2.787507 2.580489 3.447987 4.048995 4.928756 3.989495 4.598476 4.971857 4.821564 3.076605 0.000000 6.396083 6.985829 7.574599 2.185358 2.809385 1.106061 2.641750 3.500194 4.217926 2.169198 2.942458 4.533566 4.141191 5.362279 4.760565 5.493889 5.793609 6.650707 6.172613 6.202334 7.000897 2.485714 3.214867 0.000000 4.844592 6.456615 6.425714 2.191676 2.830107 1.109021 3.305879 2.836928 4.276101 2.180397 4.220617 4.134217 2.870705 5.114870 5.159725 4.168906 5.116994 6.479902 6.514359 5.140296 7.088777 3.080796 2.642235 1.773948 0.000000 6.811760 7.931097 8.304988 2.911300 2.187065 2.733809 1.107281 4.253807 3.484830 4.200181 2.177155 5.437062 4.673366 4.300668 4.354485 6.068450 6.670604 5.600985 5.640224 6.945832 6.174378 3.393950 2.395738 2.165841 2.777864 0.000000 7.215176 8.086187 8.544237 3.559554 2.171345 4.064438 1.108107 4.716151 2.694226 5.561021 2.170519 5.735252 5.174233 3.191931 3.577199 6.458291 6.911713 4.303696 4.594593 7.231429 4.904031 3.907396 2.459243 3.696004 4.158798 1.769539 0.000000 4.825694 5.089530 5.467003 2.880560 4.341086 2.200537 5.155599 2.741078 5.390120 1.104106 5.573354 3.282214 3.117977 6.407903 5.788210 3.896336 4.027925 7.560821 7.041195 4.298652 7.845306 3.210618 4.490123 3.098366 2.539289 4.928181 6.158461 0.000000 6.371488 5.703422 6.754637 2.844052 4.300069 2.198621 4.738222 3.389675 5.305019 1.107272 4.656119 3.727832 4.297947 6.570889 5.386866 5.271137 4.819488 7.666055 6.674857 5.496731 7.717715 2.598565 4.830392 2.545333 3.108004 4.605601 5.836612 1.785893 0.000000 6.243458 6.802980 7.218466 3.548808 4.791446 2.196051 5.072465 4.072092 6.099678 1.105581 5.320423 4.812300 4.464152 7.206902 6.534851 5.456186 5.744021 8.466249 7.899385 6.030824 8.777539 3.793537 4.983854 2.493091 2.529973 4.557109 6.115139 1.788029 1.787240 0.000000 7.875159 7.392592 8.596004 2.915099 2.935187 3.099601 2.210575 4.394350 3.681648 3.996260 1.106229 5.022581 5.452943 4.982909 3.648506 6.770473 6.429149 5.974150 4.910214 7.191210 5.949468 2.437528 3.882744 2.403635 3.933641 2.569382 3.108016 4.876865 3.728902 4.537608 0.000000 8.250871 7.617155 8.869742 3.602570 2.941455 4.346380 2.201147 4.885576 2.969998 5.446649 1.103867 5.399003 5.917374 4.072418 2.724482 7.154419 6.731548 4.789270 3.703853 7.510298 4.641409 3.171339 3.926718 3.859669 5.020301 3.103870 2.522931 6.158174 5.221151 6.130988 1.789002 0.000000 8.874908 8.876351 9.885344 4.208201 3.583858 4.336457 2.188224 5.695454 4.202400 5.475582 1.105536 6.480257 6.548942 5.198806 4.358325 7.910692 7.852950 6.127536 5.427256 8.488971 6.230607 3.998047 4.329933 3.488031 4.867906 2.489031 2.507515 6.377567 5.381909 5.863581 1.782906 1.783127 0.000000 5.321654 2.789601 4.650124 2.766259 3.822839 3.900285 5.027688 2.181891 3.717061 3.903205 5.109368 1.097122 3.441949 4.740898 3.334795 3.921651 2.179444 5.337120 4.133978 3.441603 5.084299 2.333101 4.447250 4.599969 4.617636 5.573554 5.810805 3.662606 3.586041 4.996508 4.641763 4.988804 6.190101 0.000000 2.638362 5.317440 4.562753 2.791441 3.085541 2.990114 4.300519 2.198037 3.940257 3.759362 5.510433 3.450128 1.094391 4.248843 5.016393 2.151644 3.907001 5.473990 6.090334 3.422417 6.292972 3.848120 2.402577 3.911942 2.381224 4.194999 4.816945 3.399940 4.595812 4.392220 5.468668 5.976797 6.350842 4.363920 0.000000 5.308456 6.656217 6.525082 4.014890 2.736473 5.088407 3.585265 4.089056 2.174912 6.423305 4.784988 4.908167 4.018529 1.097498 3.427444 4.779028 5.540344 2.175034 3.910453 5.492269 3.440166 4.652780 2.306836 5.428320 4.913085 4.204214 3.208877 6.483074 6.853022 7.224499 5.430500 4.698811 5.522067 5.370251 3.859549 0.000000 7.000293 5.401216 6.988417 2.898297 2.813001 4.235697 3.365944 3.541929 2.184773 5.013075 3.006419 3.510581 4.784298 3.431776 1.096511 5.733646 4.723953 3.914714 2.167971 5.711809 3.437639 2.218710 3.839888 4.328050 5.011264 4.314818 3.875289 5.356991 4.672674 5.991186 3.002329 2.400662 4.028561 2.937335 5.264596 4.342258 0.000000 6.793927 7.111875 7.270742 5.863067 4.729542 7.204394 5.501566 5.729095 3.457192 8.408419 6.278668 6.022164 5.846646 2.177092 3.914440 6.236696 6.395190 1.096127 3.435791 6.502709 2.180026 6.175068 4.658524 7.538600 7.220886 6.358693 5.001753 8.398112 8.633279 9.333025 6.976085 5.768553 7.003913 6.282483 5.999621 2.499769 5.010791 0.000000 8.184338 5.957195 7.692881 5.154262 4.764955 6.619997 5.349200 5.347542 3.455821 7.378528 5.041817 4.947395 6.393882 3.909514 2.175925 6.994644 5.703555 3.435143 1.096526 6.690690 2.179081 4.616751 5.571443 6.777939 7.279205 6.420494 5.441922 7.555801 7.019462 8.405188 5.295236 4.103433 5.883701 4.384946 6.982289 5.006959 2.488303 4.345365 0.000000 8.111296 6.803135 7.831760 6.307201 5.489484 7.817203 6.189686 6.240099 3.957041 8.806627 6.389475 6.050280 6.837953 3.444194 3.446419 7.221088 6.477597 2.183060 2.183567 7.053917 1.095933 6.174328 5.894196 8.081283 8.174938 7.239772 5.901126 8.850088 8.713615 9.830340 6.935365 5.545681 7.160110 5.898027 7.290883 4.346911 4.341573 2.516801 2.515227 0.000000 0.993321 4.678992 2.214464 5.787159 6.247588 6.217749 7.691986 4.414248 6.456920 6.358239 8.798267 4.639373 3.248905 6.346110 7.233838 1.960808 3.837913 7.024990 7.839294 2.437506 7.750169 6.561593 5.660865 7.279062 5.769507 7.755943 8.101596 5.472497 7.033555 6.989533 8.693174 9.030560 9.750780 5.717290 3.601202 6.015615 7.604256 7.232566 8.600859 8.451643 0.000000 5.640034 0.986504 3.734316 5.084546 6.027365 6.131618 7.375361 4.006144 5.628386 5.861954 7.522882 2.604680 4.731310 6.262964 5.161345 4.424823 2.000961 6.474785 5.413423 3.219955 6.083664 4.799491 6.449173 6.959655 6.680892 7.939957 8.049702 5.270017 5.571090 6.879246 7.090927 7.277241 8.612290 2.470172 5.819117 6.877201 4.986636 7.217094 5.449069 6.586012 5.603178 0.000000 3.737610 2.244326 0.990851 6.205958 6.973960 7.013336 8.517613 4.690975 6.757955 6.819657 9.188060 3.914866 4.412473 6.905200 6.911561 3.238353 2.513296 7.203593 7.210843 1.971016 7.357487 6.489284 6.872660 8.065715 7.070656 8.873215 9.060768 5.893925 7.026546 7.677917 8.908583 9.143136 10.269468 4.635646 5.355717 7.081560 7.097415 7.592767 7.612290 7.854670 3.193889 3.206070 0.000000 0.3720725 0.2288269 0.1810623 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= 245 245 246 246 247 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 13101 LenP2D= 41774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.35D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.129462300077 -923.241550392783 -0.112088092706 -923.514120603841 -0.272570211058 -923.527680270743 -0.013559666902 -923.561665072881 -0.033984802139 -923.563569110705 -0.001904037824 -923.563656781463 -0.000087670758 -923.563681193230 -0.000024411767 -923.563684150401 -0.000002957171 -923.563801505510 -0.000117355109 -923.563804754071 -0.000003248561 -923.563804012005 0.000000742066 -923.563804926512 -0.000000914507 -923.563804933920 -0.000000007408 -923.563804934409 -0.000000000489 -923.563804934493 -0.000000000084 -923.563804934497 -0.000000000003 -923.563804934 17 9.197157631983e+02 -5.574180888154e+03 2.020408944995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23039432e-01 6.52199154e-02 1.13085073e+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 38 39 40 41 42 43 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022561837 0.011739312 -0.021564682 0.012424428 0.012461234 0.023698571 0.018145530 0.014181230 0.007169618 -0.003260892 -0.001894580 0.000049615 0.002946322 -0.001704186 -0.008200267 -0.007331318 -0.004140334 -0.000619724 -0.004226088 -0.006214819 -0.009927084 -0.007564542 -0.003518120 0.007693550 0.003912137 -0.009056642 -0.007834737 0.005837258 -0.004024957 -0.000997195 -0.004514056 0.000971257 0.003967194 0.003340783 0.000749342 -0.006276258 -0.000800535 -0.000642140 0.002232417 -0.000890432 -0.000119073 -0.001888812 -0.000180475 -0.001224986 0.004554180 -0.008440943 -0.003972476 0.013087326 -0.003430440 -0.004584071 -0.012578829 -0.002220366 0.006629964 -0.008486491 -0.000635435 0.002224562 0.009220617 -0.016944597 -0.012465299 -0.006436247 -0.001846331 0.009605443 0.001336768 0.005042155 -0.000846159 -0.006012035 -0.003005364 0.001516386 0.007364417 0.002399302 -0.000611747 0.001315186 0.000298376 0.001730878 -0.000201437 -0.001537753 0.001358660 -0.000334556 0.000692505 -0.000195124 0.000622001 0.003483858 0.002774520 -0.000190495 -0.003999987 0.000276793 0.006582788 0.001095906 -0.006402533 -0.001317942 0.003267333 -0.003537426 0.004413993 -0.000957193 0.003955800 0.001285282 -0.004747030 -0.003773017 -0.000378275 -0.003973534 -0.001480148 0.007716402 -0.000359717 -0.000819309 -0.003985771 0.000913244 -0.003199396 -0.004996251 0.000963392 -0.002233547 0.003919270 -0.000680801 0.003437521 -0.003917777 -0.000249147 0.002104322 0.005232658 -0.000993980 0.005831505 0.000915980 -0.007057628 -0.004770526 0.000390529 0.002578521 0.001403882 -0.001650675 -0.000054304 -0.001521993 -0.004972822 0.023698571 0.006415183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.572864712615 -923.573063047652 -0.000198335037 -923.573063502757 -0.000000455104 -923.573249364576 -0.000185861819 -923.573251134545 -0.000001769969 -923.573250208693 0.000000925852 -923.573252044436 -0.000001835743 -923.573252051831 -0.000000007396 -923.573252052554 -0.000000000723 -923.573252052677 -0.000000000123 -923.573252052687 -0.000000000010 -923.573252053 11 9.188724846668e+02 -5.518488737551e+03 1.992988554457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805086 -18.796020 -18.782353 -9.968901 -9.961584 -9.959306 -9.909073 -9.907035 -9.904986 -9.904264 -9.901694 -9.901611 -9.900598 -9.900177 -9.898513 -9.896923 -9.892781 -9.891846 -9.889945 -9.880148 -9.876273 -0.988120 -0.970160 -0.952404 -0.781863 -0.770891 -0.738083 -0.698506 -0.672480 -0.672439 -0.668197 -0.664152 -0.628358 -0.589580 -0.581185 -0.555946 -0.544647 -0.537220 -0.524823 -0.506509 -0.498457 -0.469083 -0.456828 -0.451333 -0.436628 -0.419534 -0.409651 -0.401296 -0.395347 -0.386168 -0.379402 -0.375894 -0.370222 -0.364321 -0.356463 -0.353360 -0.346127 -0.330675 -0.330254 -0.322035 -0.320892 -0.319202 -0.313906 -0.302422 -0.301417 -0.300447 -0.297658 -0.296660 -0.286979 -0.280738 -0.270188 -0.265637 -0.254241 -0.220061 -0.211782 -0.190831 -0.179070 -0.034060 -0.031792 -0.018961 -0.016439 0.004620 0.046710 0.069965 0.085220 0.087019 0.091254 0.096845 0.100724 0.111341 0.114076 0.119546 0.120748 0.128036 0.133077 0.140537 0.143233 0.148731 0.155045 0.158625 0.161537 0.166824 0.175090 0.178918 0.180373 0.184186 0.189860 0.196078 0.199600 0.205790 0.209378 0.211737 0.222094 0.226712 0.230248 0.236635 0.247555 0.248892 0.256445 0.263047 0.270040 0.275859 0.281159 0.285946 0.290680 0.301371 0.307750 0.314864 0.326005 0.328295 0.331009 0.334768 0.346789 0.351749 0.356375 0.364420 0.369733 0.372348 0.378619 0.381802 0.387329 0.391918 0.399980 0.403599 0.409326 0.417686 0.421696 0.426297 0.428796 0.430596 0.441456 0.448517 0.456872 0.470791 0.477558 0.488597 0.489375 0.499745 0.504527 0.513648 0.519368 0.533514 0.537466 0.559979 0.572176 0.576384 0.582006 0.589693 0.608555 0.614793 0.626546 0.632408 0.641113 0.655948 0.665242 0.668808 0.683400 0.695903 0.705304 0.716349 0.724764 0.731287 0.750563 0.782959 0.789450 0.808089 0.816623 0.845221 0.859393 0.874980 0.884863 0.903623 0.907821 0.916825 0.930088 0.932246 0.947333 0.974194 0.979514 0.992924 1.013249 1.014696 1.037192 1.042540 1.074035 1.091685 1.093499 1.094126 1.100816 1.112287 1.118560 1.121450 1.127812 1.136432 1.139257 1.156612 1.189959 1.193401 1.207147 1.212626 1.252542 1.278836 1.335215 1.348591 1.356835 1.377979 1.400409 1.441779 1.528816 1.576282 1.691793 1.757827 1.775259 22.293916 22.355007 22.534288 22.558889 22.564416 22.573217 22.581265 22.608211 22.637273 22.665222 22.670461 22.685178 22.693287 22.711310 22.725455 22.739798 22.785611 22.807390 41.502688 41.522537 41.538957 29.117423 29.117435 29.117026 15.955459 15.955319 15.953932 15.955197 15.955022 15.957463 15.957443 15.955611 15.953712 15.955686 15.956341 15.954322 15.954698 15.953352 15.958176 15.957771 15.957381 15.957248 2.470503 2.595425 2.709310 1.492558 1.529534 1.439431 1.475997 1.581047 1.779426 1.601214 1.605473 1.517389 1.505971 1.624008 1.597841 1.404821 1.462654 1.502401 1.580586 1.516934 1.458925 1.768931 1.246774 1.393945 1.282385 1.141979 1.216221 1.144470 1.195396 1.327719 1.179109 1.171821 1.178405 1.180345 1.649548 1.565663 1.394910 1.756605 1.751179 1.457736 1.185459 1.636673 1.561996 1.676295 1.648498 1.320287 1.605030 1.178147 1.349859 1.349445 1.435938 1.586332 1.137884 1.217605 1.661494 1.874696 1.389606 1.436428 1.678214 1.721776 1.667369 1.612423 1.204617 1.189312 1.231842 1.341848 1.705987 1.575411 1.237327 1.846982 1.113760 1.162959 1.342332 1.170225 1.191024 1.415606 1.280436 1.397300 1.185403 1.293474 1.539241 1.478370 1.125040 1.532216 1.546714 1.744592 1.458361 1.266433 1.297645 1.297496 1.373045 1.496952 1.247600 1.298280 1.584621 1.544740 1.175996 1.309256 1.423551 1.321069 1.336257 1.343044 1.312803 1.404244 1.366237 1.404553 1.456492 1.632165 1.498169 1.434506 1.579342 1.745840 1.707820 1.620814 1.580517 1.737197 1.815175 1.985917 1.838487 1.862278 2.151741 2.193126 2.164490 2.109007 1.818190 2.030592 1.966715 1.939863 1.840431 2.174509 2.107256 2.403587 1.956457 2.064013 2.158509 1.949399 1.937678 2.117446 2.174258 2.124694 2.116456 2.005613 1.947090 2.145141 1.977434 2.772828 2.719221 2.392034 2.070947 3.146404 1.832029 2.169775 2.486354 2.213918 2.168072 2.111298 2.266044 2.362856 2.534523 2.515405 2.576262 2.373620 2.428514 2.506597 2.482981 2.556481 2.499127 3.010448 3.038899 2.948566 2.744206 2.962518 2.853257 2.935713 2.973114 2.819176 2.816458 2.906028 2.818876 2.907099 2.943797 2.983484 3.057426 2.752563 2.696988 2.870825 2.716756 2.679247 2.574640 2.813612 2.689346 2.847368 2.754106 2.790569 2.769966 2.730758 2.665726 2.717076 2.799671 2.781413 3.049526 2.743580 2.793580 2.904320 2.746134 2.832177 2.870033 2.959735 3.076161 5.015282 5.057312 5.067328 57.407645 57.406340 57.416900 57.410432 57.407931 57.407585 57.406379 57.406054 57.391698 57.396376 57.392596 57.392577 57.389525 57.400957 57.401622 57.384243 57.384144 57.385458 105.845780 105.844583 105.844725 9.188724846669D+02 PT7023.900S 2017-12-16T22:54:30.000+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 35 36 37 38 39 40 41 42 43 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.434821 -0.477636 -0.465300 -0.279532 -0.240390 -0.415893 -0.417811 0.765878 0.534577 -0.725232 -0.733769 -0.714398 -0.589523 -0.452063 -0.366029 0.202389 0.286725 -0.236217 -0.279424 -0.088373 -0.252489 0.196554 0.214622 0.204983 0.214085 0.201368 0.218732 0.241962 0.204228 0.218403 0.216346 0.250515 0.220051 0.230319 0.253340 0.236009 0.228265 0.225894 0.225316 0.228919 0.382665 0.371989 0.394762 0.00000 -9.95931 -9.90907 -9.90704 -9.90499 -9.90426 -9.90169 -9.90161 -9.90060 -9.90018 -9.89851 -9.89692 -9.89278 -9.89185 -9.88995 -9.88015 -9.87627 -0.98812 -0.97016 -0.95240 -0.78186 -0.77089 -0.73808 -0.69851 -0.67248 -0.67244 -0.66820 -0.66415 -0.62836 -0.58958 -0.58118 -0.55595 -0.54465 -0.53722 -0.52482 -0.50651 -0.49846 -0.46908 -0.45683 -0.45133 -0.43663 -0.41953 -0.40965 -0.40130 -0.39535 -0.38617 -0.37940 -0.37589 -0.37022 -0.36432 -0.35646 -0.35336 -0.34613 -0.33067 -0.33025 -0.32204 -0.32089 -0.31920 -0.31391 -0.30242 -0.30142 -0.30045 -0.29766 -0.29666 -0.28698 -0.28074 -0.27019 -0.26564 -0.25424 -0.22006 -0.21178 -0.19083 -0.17907 -0.03406 -0.03179 -0.01896 -0.01644 0.00462 0.04671 0.06997 0.08522 0.08702 0.09125 0.09684 0.10072 0.11134 0.11408 0.11955 0.12075 0.12804 0.13308 0.14054 0.14323 0.14873 0.15504 0.15863 0.16154 0.16682 0.17509 0.17892 0.18037 0.18419 0.18986 0.19608 0.19960 0.20579 0.20938 0.21174 0.22209 0.22671 0.23025 0.23664 0.24755 0.24889 0.25644 0.26305 0.27004 0.27586 0.28116 0.28595 0.29068 0.30137 0.30775 0.31486 0.32600 0.32830 0.33101 0.33477 0.34679 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13230 0.85945 0.94772 0.90087 1.10168 1.24433 1.11022 0.31297 0.45778 0.37709 1.13226 0.85953 0.94014 0.90212 1.19771 1.24718 1.01972 0.44912 0.48434 0.25951 1.13225 0.85954 0.93998 0.90294 1.10636 1.20051 1.15888 0.36702 0.42520 0.38471 1.17432 0.81394 0.71753 0.67120 0.85353 0.86239 0.90298 0.06048 0.04762 0.17747 1.17434 0.81394 0.71703 0.68389 0.85976 0.85535 0.89897 0.05217 0.03734 0.14019 1.17430 0.81419 0.72183 0.64777 0.89957 0.85681 0.89780 0.13160 0.10816 0.16455 1.17431 0.81420 0.72214 0.65136 0.86725 0.90347 0.87649 0.11052 0.15908 0.13985 1.17439 0.81391 0.75243 0.40177 0.86585 0.81847 0.89647 -0.08146 0.03891 -0.40477 1.17443 0.81387 0.75630 0.41082 0.75834 0.90134 0.91141 0.17735 -0.14100 -0.28572 1.17425 0.81433 0.72291 0.69861 0.90028 0.91016 0.89322 0.19655 0.20941 0.19059 1.17424 0.81437 0.72274 0.69680 0.90612 0.92216 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-120.6079 -116.3323 5.4968 5.5042 2.7304 -6.6334 1.1789 5.4545 5.4968 5.5042 2.7304 63.9055 55.8352 30.5479 -4.8878 32.4176 4.0934 4.8926 34.1956 -3.3726 1.1429 -4712.2195 -2723.6562 -1034.8242 135.8914 52.7779 -75.3633 20.1396 142.6717 35.3579 -1206.4801 -946.6293 -629.7566 14.8864 36.5274 13.5334 0 -923.5732521 6.243E-9 2.646E-5 -4.9317732,0.876481,4.0552922,4.0867221,4.0922713,2.0299534 C01 [X(C18H22O3)] -0.3455246 0.1852246 1.1596791 @ -0.000037525 -0.000043761 -0.000035190 0.000034062 -0.000001022 -0.000001075 0.000037631 -0.000017069 -0.000055519 -0.000030757 0.000039339 -0.000069766 0.000005479 -0.000080529 0.000076955 0.000058922 -0.000016011 0.000017282 -0.000002796 0.000036305 -0.000027542 0.000032599 0.000016175 -0.000020465 -0.000034707 0.000027891 -0.000028397 0.000013862 0.000011942 0.000015396 0.000003725 -0.000023345 0.000023050 0.000003654 -0.000000091 0.000052114 0.000026873 -0.000018556 -0.000017101 0.000010722 0.000000621 0.000008548 -0.000007235 0.000008296 0.000004951 -0.000051574 0.000013504 0.000055693 -0.000025623 -0.000031738 -0.000068590 -0.000002141 -0.000001175 0.000028629 0.000006100 0.000000537 -0.000009740 -0.000048976 -0.000019758 0.000017573 0.000005238 -0.000011700 -0.000002370 -0.000014664 -0.000021272 0.000005775 -0.000004540 0.000003999 -0.000030873 -0.000021637 0.000008720 0.000014383 -0.000003629 0.000012672 0.000004193 0.000019146 0.000012625 0.000015315 -0.000007981 -0.000005681 -0.000001413 -0.000014328 -0.000016044 0.000006686 0.000009867 -0.000003283 -0.000035585 -0.000004164 0.000017285 -0.000007584 -0.000011459 0.000010244 -0.000013032 0.000016445 -0.000020495 -0.000018283 0.000010280 0.000016448 0.000009671 0.000012928 -0.000015857 -0.000044405 -0.000009304 0.000004927 0.000027504 -0.000010115 0.000007274 0.000023155 -0.000012423 0.000013121 -0.000003053 -0.000002405 -0.000007932 0.000014262 -0.000002058 -0.000003362 -0.000014746 -0.000002457 -0.000018310 0.000001608 0.000060692 0.000050132 -0.000005991 -0.000021780 0.000011400 0.000035107 0.000016053 0.000053535 0.000052872 264.19079999999985 AuxInfo=1/0/N:11,10,7,6,21,18,19,14,15,12,13,9,8,5,4,17,16,20,2,1,3/E:(6,7)(8,9)(10,11)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8;s8;s9;s9;s1s13;s2s12;s14;s15;s3s16s17;s18s19;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s21;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000235857 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:11,10,7,6,21,18,19,14,15,12,13,9,8,5,4,17,16,20,2,1,3/E:(6,7)(8,9)(10,11)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8;s8;s9;s9;s1s13;s2s12;s14;s15;s3s16s17;s18s19;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s21;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23228.inp" -scrdir="/scratch/" chk=000235857-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 000235857 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000063 0.077696 0.026281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.555783e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1683.0544511789 254 592 254 77 77 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:11,10,7,6,21,18,19,14,15,12,13,9,8,5,4,17,16,20,2,1,3/E:(6,7)(8,9)(10,11)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8;s8;s9;s9;s1s13;s2s12;s14;s15;s3s16s17;s18s19;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s21;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.797929 0.000000 2.755728 2.751625 0.000000 4.995298 5.073145 5.777819 0.000000 5.405052 5.995094 6.482946 1.572767 0.000000 5.359340 6.059488 6.499943 1.557079 2.599819 0.000000 6.800340 7.438051 8.026120 2.636220 1.566538 3.043432 0.000000 3.733123 3.782369 4.244303 1.533711 2.548907 2.551572 3.967018 0.000000 5.754089 5.676665 6.393849 2.585884 1.533559 3.967071 2.551241 3.043260 0.000000 5.626799 5.813858 6.402578 2.591870 3.988272 1.543835 4.501156 3.049314 5.175537 0.000000 7.955442 7.778558 8.829379 3.210952 2.645517 3.597867 1.544522 4.663288 3.232914 4.763264 0.000000 4.224557 2.511113 3.756733 2.562561 3.603029 3.650401 4.994837 1.417439 3.629180 3.733519 5.395945 0.000000 2.434700 4.225051 3.709583 2.560973 3.162480 3.118489 4.579328 1.418287 3.741566 3.643241 5.594961 2.446149 0.000000 5.698192 6.178061 6.483160 3.757192 2.552938 5.051699 3.460187 3.880646 1.418979 6.313325 4.370378 4.463920 4.161361 0.000000 6.638256 5.446463 6.744800 3.120675 2.591007 4.581364 3.327676 3.559346 1.420815 5.543911 3.361339 3.646243 4.586071 2.431653 0.000000 1.400013 3.680218 2.411790 3.858453 4.455723 4.432340 5.932566 2.453705 4.745749 4.671474 6.926207 2.824551 1.408339 4.932579 5.467445 0.000000 3.714168 1.416692 2.475029 3.856578 4.773945 4.818840 6.255472 2.447585 4.653373 4.741790 6.765461 1.410041 2.813079 5.184184 4.705640 2.436460 0.000000 6.526912 6.457473 6.914830 4.943555 3.864279 6.342432 4.672062 4.914783 2.469729 7.516882 5.335078 5.177166 5.243730 1.413036 2.818369 5.777898 5.712136 0.000000 7.364794 5.759949 7.162460 4.475900 3.887341 5.972116 4.571722 4.663798 2.467501 6.880439 4.539654 4.488729 5.587503 2.813011 1.412634 6.242404 5.280682 2.439500 0.000000 2.432263 2.367014 1.409110 4.369923 5.129175 5.143884 6.659973 2.836218 5.137698 5.146429 7.435419 2.448667 2.444610 5.399476 5.521266 1.412987 1.406898 5.998546 6.109355 0.000000 7.321948 6.266095 7.248803 5.242336 4.393645 6.738662 5.134801 5.252452 2.861109 7.769472 5.410711 5.194836 5.878212 2.449072 2.452115 6.388287 5.762652 1.413644 1.413976 6.337173 0.000000 5.853848 5.001957 6.218263 1.109741 2.191087 2.157663 2.943214 2.148303 2.802856 2.798967 2.958024 2.595062 3.447804 4.156704 2.804034 4.601387 4.002407 5.157874 4.140541 4.825466 5.158246 0.000000 4.762212 6.250022 6.251238 2.164527 1.110093 2.857271 2.148148 2.716791 2.136464 4.280202 3.537372 3.966578 2.787506 2.580489 3.447987 4.048994 4.928756 3.989495 4.598476 4.971857 4.821564 3.076604 0.000000 6.396083 6.985830 7.574599 2.185358 2.809385 1.106061 2.641751 3.500194 4.217927 2.169197 2.942458 4.533566 4.141191 5.362280 4.760566 5.493889 5.793610 6.650707 6.172614 6.202334 7.000898 2.485714 3.214867 0.000000 4.844592 6.456615 6.425715 2.191676 2.830107 1.109020 3.305879 2.836929 4.276102 2.180397 4.220617 4.134218 2.870705 5.114871 5.159725 4.168906 5.116994 6.479902 6.514359 5.140297 7.088777 3.080795 2.642235 1.773948 0.000000 6.811759 7.931097 8.304988 2.911301 2.187065 2.733809 1.107281 4.253807 3.484831 4.200180 2.177155 5.437062 4.673366 4.300669 4.354485 6.068450 6.670604 5.600986 5.640224 6.945832 6.174379 3.393949 2.395739 2.165841 2.777863 0.000000 7.215175 8.086187 8.544236 3.559554 2.171344 4.064438 1.108107 4.716151 2.694226 5.561021 2.170520 5.735252 5.174232 3.191930 3.577199 6.458290 6.911712 4.303696 4.594593 7.231429 4.904031 3.907395 2.459242 3.696004 4.158797 1.769539 0.000000 4.825694 5.089530 5.467003 2.880559 4.341085 2.200537 5.155598 2.741078 5.390120 1.104106 5.573354 3.282215 3.117977 6.407904 5.788210 3.896336 4.027926 7.560822 7.041195 4.298653 7.845307 3.210619 4.490122 3.098366 2.539289 4.928180 6.158460 0.000000 6.371487 5.703422 6.754637 2.844052 4.300069 2.198621 4.738222 3.389675 5.305020 1.107272 4.656119 3.727832 4.297947 6.570889 5.386866 5.271137 4.819489 7.666055 6.674857 5.496731 7.717715 2.598565 4.830391 2.545333 3.108004 4.605600 5.836612 1.785894 0.000000 6.243457 6.802979 7.218465 3.548808 4.791446 2.196051 5.072465 4.072092 6.099678 1.105581 5.320423 4.812301 4.464152 7.206902 6.534851 5.456186 5.744021 8.466249 7.899385 6.030824 8.777539 3.793536 4.983854 2.493090 2.529972 4.557109 6.115139 1.788029 1.787240 0.000000 7.875158 7.392592 8.596003 2.915099 2.935186 3.099601 2.210575 4.394350 3.681647 3.996259 1.106229 5.022581 5.452942 4.982909 3.648506 6.770472 6.429149 5.974150 4.910214 7.191209 5.949469 2.437527 3.882743 2.403635 3.933640 2.569382 3.108016 4.876864 3.728902 4.537608 0.000000 8.250871 7.617156 8.869742 3.602570 2.941455 4.346380 2.201146 4.885577 2.969997 5.446648 1.103867 5.399003 5.917374 4.072418 2.724483 7.154419 6.731548 4.789270 3.703853 7.510298 4.641409 3.171339 3.926718 3.859670 5.020301 3.103870 2.522931 6.158175 5.221151 6.130989 1.789002 0.000000 8.874908 8.876351 9.885344 4.208202 3.583857 4.336457 2.188224 5.695454 4.202400 5.475583 1.105535 6.480258 6.548942 5.198806 4.358325 7.910692 7.852950 6.127536 5.427257 8.488971 6.230607 3.998047 4.329933 3.488032 4.867906 2.489031 2.507515 6.377568 5.381910 5.863581 1.782907 1.783127 0.000000 5.321653 2.789601 4.650124 2.766258 3.822839 3.900285 5.027688 2.181891 3.717061 3.903205 5.109369 1.097122 3.441948 4.740898 3.334795 3.921650 2.179445 5.337120 4.133979 3.441603 5.084300 2.333102 4.447249 4.599969 4.617635 5.573554 5.810805 3.662606 3.586041 4.996508 4.641762 4.988804 6.190102 0.000000 2.638362 5.317440 4.562753 2.791440 3.085541 2.990114 4.300518 2.198036 3.940258 3.759361 5.510433 3.450128 1.094391 4.248843 5.016393 2.151644 3.907001 5.473990 6.090334 3.422417 6.292973 3.848119 2.402576 3.911942 2.381225 4.194998 4.816944 3.399939 4.595812 4.392220 5.468668 5.976797 6.350842 4.363920 0.000000 5.308456 6.656217 6.525082 4.014891 2.736473 5.088407 3.585265 4.089055 2.174912 6.423304 4.784988 4.908167 4.018529 1.097498 3.427444 4.779028 5.540344 2.175034 3.910453 5.492268 3.440166 4.652780 2.306836 5.428320 4.913085 4.204215 3.208876 6.483074 6.853022 7.224499 5.430500 4.698810 5.522067 5.370251 3.859549 0.000000 7.000293 5.401216 6.988417 2.898297 2.813001 4.235698 3.365943 3.541929 2.184773 5.013074 3.006420 3.510580 4.784297 3.431776 1.096510 5.733645 4.723953 3.914715 2.167971 5.711808 3.437639 2.218710 3.839887 4.328050 5.011263 4.314818 3.875289 5.356991 4.672674 5.991186 3.002329 2.400663 4.028561 2.937335 5.264595 4.342258 0.000000 6.793927 7.111874 7.270741 5.863067 4.729542 7.204394 5.501565 5.729094 3.457192 8.408419 6.278669 6.022164 5.846645 2.177092 3.914440 6.236695 6.395190 1.096126 3.435790 6.502708 2.180025 6.175067 4.658523 7.538600 7.220886 6.358694 5.001753 8.398112 8.633279 9.333025 6.976084 5.768552 7.003913 6.282483 5.999621 2.499769 5.010791 0.000000 8.184338 5.957195 7.692880 5.154262 4.764955 6.619997 5.349200 5.347542 3.455820 7.378528 5.041818 4.947395 6.393882 3.909514 2.175925 6.994643 5.703555 3.435144 1.096526 6.690690 2.179082 4.616751 5.571443 6.777940 7.279205 6.420494 5.441922 7.555801 7.019462 8.405188 5.295236 4.103433 5.883701 4.384946 6.982289 5.006960 2.488303 4.345365 0.000000 8.111296 6.803135 7.831760 6.307202 5.489485 7.817204 6.189686 6.240099 3.957041 8.806627 6.389476 6.050280 6.837954 3.444194 3.446419 7.221088 6.477597 2.183061 2.183567 7.053917 1.095933 6.174328 5.894196 8.081284 8.174938 7.239773 5.901127 8.850089 8.713615 9.830340 6.935365 5.545681 7.160110 5.898028 7.290883 4.346911 4.341573 2.516801 2.515227 0.000000 0.993322 4.678992 2.214464 5.787159 6.247589 6.217749 7.691986 4.414248 6.456921 6.358239 8.798268 4.639373 3.248906 6.346110 7.233838 1.960809 3.837913 7.024990 7.839294 2.437507 7.750170 6.561594 5.660865 7.279063 5.769508 7.755943 8.101596 5.472497 7.033555 6.989533 8.693174 9.030560 9.750781 5.717290 3.601202 6.015616 7.604256 7.232566 8.600859 8.451644 0.000000 5.640034 0.986505 3.734316 5.084546 6.027365 6.131618 7.375360 4.006144 5.628386 5.861954 7.522883 2.604680 4.731310 6.262964 5.161344 4.424823 2.000961 6.474786 5.413423 3.219955 6.083665 4.799491 6.449172 6.959655 6.680892 7.939957 8.049702 5.270017 5.571090 6.879245 7.090926 7.277242 8.612290 2.470172 5.819117 6.877201 4.986636 7.217093 5.449068 6.586012 5.603178 0.000000 3.737611 2.244327 0.990851 6.205958 6.973960 7.013337 8.517613 4.690975 6.757956 6.819657 9.188061 3.914867 4.412474 6.905201 6.911561 3.238353 2.513296 7.203593 7.210843 1.971016 7.357487 6.489285 6.872660 8.065715 7.070657 8.873215 9.060768 5.893925 7.026546 7.677917 8.908583 9.143137 10.269469 4.635646 5.355718 7.081560 7.097416 7.592766 7.612290 7.854670 3.193889 3.206071 0.000000 C18H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:11,10,7,6,21,18,19,14,15,12,13,9,8,5,4,17,16,20,2,1,3/E:(6,7)(8,9)(10,11)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8;s8;s9;s9;s1s13;s2s12;s14;s15;s3s16s17;s18s19;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s19;s21;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3720725 0.2288270 0.1810623 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= 14535 NPrTT= 73660 LenC2= 13101 LenP2D= 41774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.35D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.167700950124 -923.271501396328 -0.103800446204 -923.527108908908 -0.255607512579 -923.547372544387 -0.020263635480 -923.570814223078 -0.023441678691 -923.572968487371 -0.002154264293 -923.573057688296 -0.000089200925 -923.573076665591 -0.000018977295 -923.573178648936 -0.000101983345 -923.573181581113 -0.000002932176 -923.573180003236 0.000001577876 -923.573182321369 -0.000002318133 -923.573182363962 -0.000000042592 -923.573182364615 -0.000000000653 -923.573182364833 -0.000000000218 -923.573182364866 -0.000000000033 -923.573182364833 0.000000000033 -923.573182365 17 9.188728374954e+02 -5.518489413055e+03 1.992988942016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.65D+02 9.02D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 7.65D+01 1.75D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 2.44D-01 4.90D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.65D-04 8.57D-04. 74 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.89D-08 1.69D-05. 6 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.01D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.29D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 599 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.307 -15.035 206.379 10.980 9.496 189.857 321.269 -43.389 353.804 39.409 36.544 419.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6727.700S 2017-12-16T23:22:47.000+01:00 -18.80508 -18.79602 -18.78234 -9.96889 -9.96158 -9.95930 -9.90904 -9.90703 -9.90498 -9.90426 -9.90170 -9.90161 -9.90059 -9.90018 -9.89852 -9.89692 -9.89275 -9.89185 -9.88995 -9.88015 -9.87628 -0.98812 -0.97015 -0.95240 -0.78186 -0.77089 -0.73808 -0.69850 -0.67248 -0.67243 -0.66820 -0.66415 -0.62836 -0.58958 -0.58118 -0.55594 -0.54465 -0.53722 -0.52482 -0.50651 -0.49845 -0.46908 -0.45682 -0.45133 -0.43662 -0.41953 -0.40965 -0.40129 -0.39535 -0.38616 -0.37940 -0.37589 -0.37022 -0.36432 -0.35646 -0.35336 -0.34613 -0.33067 -0.33025 -0.32203 -0.32089 -0.31920 -0.31390 -0.30242 -0.30141 -0.30045 -0.29766 -0.29666 -0.28698 -0.28074 -0.27019 -0.26564 -0.25423 -0.22006 -0.21178 -0.19082 -0.17907 -0.03405 -0.03179 -0.01896 -0.01643 0.00463 0.04672 0.06997 0.08523 0.08702 0.09126 0.09685 0.10073 0.11134 0.11408 0.11955 0.12075 0.12804 0.13307 0.14054 0.14324 0.14874 0.15505 0.15863 0.16154 0.16683 0.17509 0.17892 0.18037 0.18419 0.18987 0.19608 0.19960 0.20579 0.20938 0.21174 0.22209 0.22673 0.23031 0.23664 0.24754 0.24889 0.25645 0.26306 0.27005 0.27587 0.28117 0.28596 0.29068 0.30140 0.30777 0.31488 0.32601 0.32832 0.33103 0.33480 0.34679 0.35174 0.35636 0.36442 0.36974 0.37236 0.37864 0.38181 0.38735 0.39192 0.39998 0.40361 0.40932 0.41770 0.42170 0.42629 0.42879 0.43061 0.44143 0.44853 0.45688 0.47080 0.47754 0.48859 0.48936 0.49974 0.50453 0.51364 0.51938 0.53350 0.53749 0.55999 0.57219 0.57641 0.58201 0.58971 0.60856 0.61482 0.62656 0.63242 0.64106 0.65595 0.66523 0.66881 0.68337 0.69593 0.70535 0.71638 0.72479 0.73130 0.75053 0.78300 0.78948 0.80807 0.81664 0.84526 0.85939 0.87499 0.88486 0.90365 0.90785 0.91683 0.93009 0.93224 0.94734 0.97420 0.97952 0.99294 1.01327 1.01468 1.03721 1.04257 1.07406 1.09170 1.09350 1.09412 1.10082 1.11229 1.11858 1.12145 1.12782 1.13642 1.13927 1.15661 1.18997 1.19342 1.20715 1.21263 1.25255 1.27885 1.33523 1.34861 1.35685 1.37798 1.40041 1.44179 1.52884 1.57630 1.69179 1.75781 1.77526 22.29393 22.35501 22.53429 22.55889 22.56442 22.57323 22.58126 22.60822 22.63727 22.66523 22.67046 22.68518 22.69329 22.71131 22.72547 22.73980 22.78562 22.80740 41.50269 41.52253 41.53897 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.444427 -0.491665 -0.477376 -0.281487 -0.232991 -0.416666 -0.418814 0.724589 0.523028 -0.710203 -0.721393 -0.652500 -0.576412 -0.442757 -0.393498 0.207018 0.256952 -0.226667 -0.260320 -0.062769 -0.248797 0.205283 0.220793 0.213199 0.204669 0.209396 0.216024 0.240061 0.201089 0.213804 0.215515 0.245265 0.216972 0.220294 0.250547 0.228101 0.225108 0.223046 0.221320 0.225627 0.383257 0.371774 0.396011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C C C C C C C C C -0.061170 -0.119892 -0.081365 -0.076204 -0.012198 0.001202 0.006606 0.724589 0.523028 -0.055248 -0.043641 -0.432206 -0.325865 -0.214656 -0.168390 0.207018 0.256952 -0.003621 -0.039000 -0.062769 -0.023170 0.00000 -3.80705573e-01 -2.25770407e-01 -1.14114425e+00 2.01306982e+02 -1.50353131e+01 2.06379258e+02 1.09804033e+01 9.49629287e+00 1.89857134e+02 -12.1847 -8.6390 -0.0010 -0.0003 0.0004 6.4953 13.8445 28.5642 35.1959 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2204 28.3914 35.1751 56.5991 78.5064 87.7889 113.2386 140.8155 156.6719 165.7763 186.4025 201.7037 221.0509 238.5264 246.6458 249.8898 256.5264 267.5442 283.5738 290.7539 313.6790 341.7638 368.7686 404.5660 407.8920 427.1618 467.3472 472.7696 514.5767 527.7983 544.2050 558.6848 583.5804 605.6071 618.8502 643.4029 653.8249 707.0637 714.7381 746.7993 754.0079 763.7747 802.9095 816.6046 823.1805 852.6755 856.3165 868.8488 897.7716 924.1732 960.3386 974.1373 976.9434 983.5154 990.1099 991.1913 1025.9665 1032.8180 1057.4140 1068.9096 1078.7597 1085.2017 1098.8137 1108.7095 1129.8366 1149.5089 1170.6320 1171.0731 1189.3679 1201.5881 1212.7298 1226.7685 1237.7806 1246.9391 1259.4887 1283.0530 1287.6024 1309.3137 1315.0185 1332.5193 1348.5372 1353.4130 1367.9290 1382.7866 1388.1588 1392.7108 1415.2267 1439.5915 1464.8300 1468.4199 1473.1545 1475.5494 1481.0555 1482.9640 1483.9548 1493.9687 1525.4086 1589.8968 1611.8701 1627.0352 1637.9850 2958.7903 2970.6325 2973.8974 2976.9740 2980.3728 2987.9973 3027.4480 3035.4244 3064.7600 3066.3058 3082.5691 3084.4099 3112.2514 3113.6523 3122.6821 3129.8931 3139.2421 3153.0871 3159.1046 3529.4792 3569.5525 3625.6508 5.3795 5.6844 4.0009 3.4243 2.8940 3.4387 3.1600 3.3968 2.9491 3.2824 2.6896 1.8913 2.4451 1.4855 3.8110 1.3513 4.6376 2.0435 5.0414 3.6862 2.2338 4.0532 3.8659 1.1281 2.8229 3.3096 4.1049 1.1409 6.5894 3.8300 3.4188 4.6750 4.2037 4.1525 5.6976 4.5983 3.0778 1.6519 2.6814 2.6977 1.9616 1.8130 1.6946 1.7298 1.8417 1.2787 1.6693 2.2116 1.8812 1.7019 2.5717 1.4024 2.5681 3.3711 5.9507 1.3313 2.2595 1.7263 1.6458 1.9480 2.3300 2.0924 1.9599 1.7280 2.3528 1.5185 1.0822 1.3563 1.1192 1.8896 1.4184 1.5056 1.7174 1.5361 1.3734 1.5050 1.5121 1.3454 1.4704 1.4291 1.3943 1.3796 2.4686 5.2226 1.2187 1.2287 4.4955 2.1386 1.5801 1.6500 1.0484 1.1631 1.0577 1.6248 1.1820 1.0596 3.7515 5.9237 6.1512 7.0843 7.3461 1.0788 1.0718 1.0377 1.0478 1.0558 1.0695 1.1004 1.0970 1.0991 1.0989 1.0996 1.0996 1.0849 1.0876 1.0910 1.0910 1.0957 1.0915 1.1013 1.0651 1.0654 1.0665 0.0005 0.0027 0.0029 0.0065 0.0105 0.0156 0.0239 0.0397 0.0426 0.0531 0.0551 0.0453 0.0704 0.0498 0.1366 0.0497 0.1798 0.0862 0.2389 0.1836 0.1295 0.2789 0.3097 0.1088 0.2767 0.3558 0.5282 0.1502 1.0280 0.6286 0.5966 0.8597 0.8435 0.8973 1.2856 1.1215 0.7752 0.4866 0.8071 0.8864 0.6571 0.6231 0.6436 0.6796 0.7353 0.5478 0.7212 0.9837 0.8933 0.8564 1.3974 0.7841 1.4441 1.9212 3.4371 0.7706 1.4013 1.0849 1.0842 1.3113 1.5975 1.4519 1.3942 1.2515 1.7696 1.1822 0.8738 1.0959 0.9328 1.6074 1.2290 1.3351 1.5503 1.4072 1.2836 1.4597 1.4770 1.3589 1.4981 1.4951 1.4940 1.4889 2.7216 5.8836 1.3837 1.4042 5.3049 2.6114 1.9976 2.0962 1.3406 1.4920 1.3670 2.1052 1.5335 1.3934 5.1431 8.8222 9.4160 11.0494 11.6125 5.5644 5.5725 5.4074 5.4710 5.5255 5.6260 5.9424 5.9552 6.0825 6.0874 6.1561 6.1638 6.1911 6.2125 6.2681 6.2970 6.3623 6.3936 6.4757 7.8172 7.9979 8.2601 1.5858 0.0065 0.7949 0.0740 0.0533 0.3703 0.4502 0.1595 1.4158 0.2543 0.3317 5.0656 29.7075 1.3557 0.1075 118.0628 5.2767 3.5308 14.8327 0.4721 0.2673 0.5822 1.0602 181.7892 0.1549 0.7509 10.0457 107.8639 0.4267 5.7143 9.3339 0.5039 13.8333 20.2145 2.6621 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