Gaussian 09 GINC-KIMIK2035 CBGUSER 000148702 EM64L-G09RevD.01 22-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 272.21279999999985 0 1 AuxInfo=1/0/N:13,22,21,19,20,17,14,16,15,12,11,5,10,7,4,9,8,3,6,18,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s9;s4;s10s11;s5;s7;s8;s9;s10;s1s2s6;s14;s15s19;s16;s17s21;s11;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2541.inp" -scrdir="/scratch/" chk=000148702.chk nprocshared=4 mem=7GB #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 000148702 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 18 36 18 4 6 9 5 11 7 13 8 18 8 14 15 10 16 12 17 12 23 24 25 26 27 19 28 20 29 21 30 22 31 20 32 33 22 34 35 1.3584 0.981 1.2312 1.4165 1.4186 1.4409 1.4058 1.3975 1.4014 1.5068 1.4081 1.4617 1.4064 1.4054 1.4056 1.4194 1.4178 1.3967 1.4054 1.3908 1.0848 1.0886 1.0911 1.0947 1.0943 1.3947 1.0836 1.3952 1.0867 1.3977 1.0722 1.3913 1.0886 1.3908 1.0862 1.0862 1.3861 1.0863 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 6 3 3 5 4 4 7 3 3 8 5 5 8 6 6 7 3 3 10 9 9 12 4 4 12 10 10 11 5 5 5 25 25 26 7 7 19 8 8 20 9 9 21 10 10 22 1 1 2 14 14 20 15 15 19 16 16 22 17 17 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 6 9 9 5 11 11 7 13 13 8 18 18 8 14 14 7 15 15 10 16 16 12 17 17 12 23 23 11 24 24 25 26 27 26 27 27 19 28 28 20 29 29 21 30 30 22 31 31 2 6 6 20 32 32 19 33 33 22 34 34 21 35 35 111.8791 116.635 119.1891 124.1759 120.6603 119.9379 119.4018 121.7074 119.6253 118.6673 122.9282 123.5248 113.5469 118.9076 121.6336 119.4588 119.1616 121.6612 119.1772 119.2186 124.2012 116.5802 119.9102 120.6457 119.4442 120.9312 123.7649 115.2746 120.813 120.6582 118.5276 114.7012 110.2467 112.2 108.7917 101.0336 109.4482 120.6937 124.0144 115.2619 120.8086 122.967 116.2244 122.2139 126.535 111.2496 121.0261 120.5422 118.4317 122.6648 112.1946 125.1405 119.9252 120.0711 120.0022 119.9366 120.035 120.0284 119.9789 120.0615 119.9596 119.5553 120.1698 120.2749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 6 6 9 9 4 4 9 9 4 4 6 6 3 3 11 11 3 3 5 5 4 4 13 13 4 4 4 7 7 7 3 3 18 18 3 3 8 8 5 5 14 14 5 5 8 8 6 6 7 7 3 3 16 16 3 3 10 10 9 9 17 17 9 9 12 12 4 4 23 23 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 14 14 32 32 16 16 34 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 18 18 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 11 11 11 11 7 7 7 7 13 13 13 13 13 13 8 8 8 8 18 18 18 18 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 2 6 5 11 5 11 8 18 8 18 10 16 10 16 7 13 7 13 12 23 12 23 8 14 8 14 25 26 27 25 26 27 7 15 7 15 1 2 1 2 6 15 6 15 19 28 19 28 20 29 20 29 12 17 12 17 21 30 21 30 11 24 11 24 22 31 22 31 10 24 10 24 20 32 20 32 19 33 19 33 22 34 22 34 21 35 21 35 15 33 15 33 17 35 17 35 0.0917 -179.8594 -0.004 179.9917 179.9978 -0.0064 0.011 -179.9105 -179.991 0.0875 0.0124 -179.9907 -179.9856 0.0112 -0.0064 -179.9232 179.9978 0.081 -0.0058 -177.9437 179.9901 2.0521 0.0102 -179.9959 179.9277 -0.0783 153.1012 -83.6972 38.567 -26.8181 96.3835 -141.3523 -0.0074 179.9959 179.9212 -0.0755 -90.1312 89.9192 89.9407 -90.0089 -0.0034 179.9934 -179.9975 -0.0006 -179.9989 -2.0878 -0.0049 177.9061 -179.9928 0.0533 0.0105 -179.9434 -0.0064 179.9999 179.9965 0.0029 -179.9993 0.4735 -0.0024 -179.5296 -0.0057 179.5845 179.988 -0.4218 -0.0047 179.9899 -179.9984 -0.0038 0.012 -179.5867 178.1164 -1.4824 0.0007 179.5486 -178.0847 1.4631 -0.0148 -179.8917 179.9421 0.0652 0.0036 -179.9055 179.596 -0.3131 0.0059 179.9728 -179.9889 -0.0219 0.0091 179.886 -179.5391 0.3379 -0.0053 -179.9721 179.904 -0.0629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11510 LenP2D= 37808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.53D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00379 0.01420 0.01517 0.01756 0.01816 0.01840 0.01932 0.01950 0.01998 0.02007 0.02023 0.02037 0.02065 0.02076 0.02078 0.02090 0.02111 0.02115 0.02141 0.02167 0.02171 0.02175 0.02184 0.02195 0.02202 0.02206 0.02244 0.02246 0.03497 0.05323 0.06727 0.07184 0.13022 0.15536 0.15650 0.15983 0.15989 0.15996 0.16000 0.16003 0.16011 0.16018 0.16062 0.16090 0.16196 0.16220 0.21635 0.22020 0.22035 0.22530 0.22645 0.22695 0.24104 0.24609 0.24683 0.24708 0.24930 0.25127 0.25405 0.27715 0.29233 0.31814 0.34072 0.34280 0.34494 0.34848 0.34981 0.35012 0.35239 0.35256 0.35260 0.35323 0.35409 0.35447 0.36118 0.36316 0.36943 0.37885 0.39164 0.40099 0.40508 0.41074 0.41679 0.42531 0.42844 0.43521 0.44152 0.45040 0.45132 0.45446 0.45648 0.45766 0.45954 0.46808 0.46987 0.47519 0.51076 0.51656 0.53751 0.68220 0.86115 RFO step: Lambda=-3.39141964D-08. 1 2 0.00032943 0.00000009 0.00000012 0.00000010 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 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 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 2.65307 1.88397 2.37419 2.75226 2.68739 2.79024 2.69421 2.74580 2.70959 2.87525 2.71706 2.83127 2.75705 2.72523 2.72382 2.72252 2.69935 2.73315 2.69587 2.60116 2.06477 2.07185 2.07450 2.09001 2.09026 2.62978 2.06470 2.63011 2.06433 2.65274 2.06548 2.64755 2.07205 2.70364 2.06992 2.06981 2.68591 2.07003 2.06978 1.89470 2.06073 2.06829 2.15402 2.11793 2.06826 2.09639 2.08856 2.07438 2.12023 2.11356 2.12498 2.04051 2.08508 2.13939 2.05815 2.08520 2.12644 2.07142 2.08250 2.15348 2.04546 2.08581 2.09931 2.09650 2.12864 2.07456 2.07982 2.11032 2.06728 2.10415 1.97062 1.94363 1.93617 1.87269 1.86500 1.87074 2.12633 2.08915 2.06769 2.11797 2.07958 2.08487 2.12382 2.09999 2.05792 2.11086 2.07122 2.10080 2.10939 1.93693 2.23455 2.09424 2.09620 2.09275 2.09785 2.09345 2.09180 2.10215 2.08738 2.09348 2.07988 2.10397 2.09874 -0.08281 3.12627 0.13445 -2.96974 -2.98911 0.18989 -0.18500 2.85583 2.93760 -0.30475 -0.22478 2.85157 2.93588 -0.27095 0.00721 -3.12868 3.11079 -0.02509 -0.03153 3.09029 -3.13619 -0.01437 -0.09929 3.07917 3.03644 -0.06828 3.13938 -1.03563 1.04646 0.00360 2.11177 -2.08932 0.09581 -3.06241 -2.94971 0.17525 -0.99167 2.22348 2.05318 -1.01485 0.04980 -3.07569 -3.12696 0.03074 3.08939 -0.05951 -0.01587 3.11842 3.13266 0.03343 -0.02544 -3.12466 0.10141 -3.10013 -2.97894 0.10271 3.11902 -0.08171 -0.08652 2.99593 0.06046 -3.13851 -3.02128 0.06293 -0.04586 3.12219 3.03542 -0.07972 -0.09691 3.10328 3.06452 -0.01848 -0.00559 3.13493 -3.13996 0.00056 0.00394 -3.12423 3.10304 -0.02513 0.01183 3.13346 -3.07199 0.04964 -0.03149 -3.13605 3.08320 -0.02136 0.01194 3.14013 -3.12858 -0.00039 0.04890 -3.12961 -3.07265 0.03202 0.00009 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00040 0.00038 0.00026 0.00016 0.00014 0.00004 0.00015 0.00005 0.00016 -0.00052 -0.00030 -0.00053 -0.00032 -0.00013 -0.00024 -0.00017 -0.00027 0.00013 0.00023 0.00016 0.00027 0.00006 0.00006 0.00017 0.00017 -0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00002 -0.00006 -0.00002 0.00010 0.00008 0.00009 0.00007 0.00000 0.00001 0.00001 0.00002 -0.00008 -0.00006 -0.00007 -0.00004 0.00006 0.00010 -0.00004 0.00000 0.00005 0.00007 0.00005 0.00007 0.00005 0.00006 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00017 -0.00019 -0.00021 -0.00023 -0.00001 -0.00004 -0.00002 -0.00005 0.00026 0.00002 -0.00006 0.00007 0.00004 -0.00002 0.00004 -0.00005 -0.00001 -0.00001 0.00001 0.00007 0.00007 -0.00001 0.00000 0.00009 -0.00003 -0.00003 0.00001 0.00003 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00013 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00005 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-0.00007 -0.00009 0.00000 -0.00012 -0.00003 0.00004 0.00007 -0.00007 -0.00004 0.00006 0.00004 0.00010 0.00008 0.00002 0.00002 -0.00009 -0.00008 -0.00001 -0.00001 -0.00002 -0.00002 -0.00018 -0.00016 -0.00021 -0.00019 0.00003 0.00003 0.00002 0.00003 2.65333 1.88398 2.37412 2.75233 2.68743 2.79022 2.69425 2.74575 2.70957 2.87523 2.71707 2.83134 2.75712 2.72523 2.72382 2.72260 2.69932 2.73312 2.69588 2.60119 2.06479 2.07186 2.07453 2.09001 2.09026 2.62980 2.06471 2.63014 2.06434 2.65276 2.06551 2.64756 2.07206 2.70363 2.06993 2.06982 2.68593 2.07004 2.06979 1.89457 2.06073 2.06829 2.15401 2.11792 2.06824 2.09641 2.08858 2.07438 2.12021 2.11356 2.12502 2.04046 2.08508 2.13940 2.05815 2.08520 2.12645 2.07142 2.08250 2.15350 2.04545 2.08577 2.09930 2.09655 2.12865 2.07463 2.07974 2.11035 2.06732 2.10407 1.97056 1.94360 1.93625 1.87262 1.86511 1.87072 2.12634 2.08915 2.06768 2.11798 2.07957 2.08487 2.12383 2.09996 2.05794 2.11087 2.07120 2.10081 2.10933 1.93683 2.23470 2.09424 2.09615 2.09279 2.09785 2.09342 2.09184 2.10216 2.08735 2.09351 2.07987 2.10396 2.09876 -0.08284 3.12639 0.13428 -2.96995 -2.98904 0.18991 -0.18494 2.85595 2.93742 -0.30488 -0.22488 2.85145 2.93602 -0.27083 0.00727 -3.12886 3.11090 -0.02522 -0.03145 3.09040 -3.13615 -0.01430 -0.09916 3.07932 3.03682 -0.06788 3.14002 -1.03514 1.04696 0.00400 2.11202 -2.08906 0.09595 -3.06220 -2.94963 0.17541 -0.99237 2.22295 2.05253 -1.01533 0.04957 -3.07600 -3.12721 0.03041 3.08959 -0.05919 -0.01566 3.11875 3.13278 0.03351 -0.02524 -3.12450 0.10151 -3.10005 -2.97883 0.10280 3.11896 -0.08166 -0.08660 2.99596 0.06046 -3.13861 -3.02126 0.06286 -0.04591 3.12215 3.03534 -0.07978 -0.09699 3.10328 3.06440 -0.01851 -0.00555 3.13500 -3.14004 0.00051 0.00400 -3.12420 3.10314 -0.02506 0.01185 3.13348 -3.07208 0.04955 -0.03149 -3.13606 3.08319 -0.02138 0.01176 3.13997 -3.12879 -0.00059 0.04893 -3.12958 -3.07263 0.03205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000009 0.001746 0.000329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.659607e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 18 36 18 4 6 9 5 11 7 13 8 18 8 14 15 10 16 12 17 12 23 24 25 26 27 19 28 20 29 21 30 22 31 20 32 33 22 34 35 1.4039 0.997 1.2564 1.4564 1.4221 1.4765 1.4257 1.453 1.4339 1.5215 1.4378 1.4982 1.459 1.4421 1.4414 1.4407 1.4284 1.4463 1.4266 1.3765 1.0926 1.0964 1.0978 1.106 1.1061 1.3916 1.0926 1.3918 1.0924 1.4038 1.093 1.401 1.0965 1.4307 1.0954 1.0953 1.4213 1.0954 1.0953 -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 18 4 4 6 3 3 5 4 4 7 3 3 8 5 5 8 6 6 7 3 3 10 9 9 12 4 4 12 10 10 11 5 5 5 25 25 26 7 7 19 8 8 20 9 9 21 10 10 22 1 1 2 14 14 20 15 15 19 16 16 22 17 17 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 6 9 9 5 11 11 7 13 13 8 18 18 8 14 14 7 15 15 10 16 16 12 17 17 12 23 23 11 24 24 25 26 27 26 27 27 19 28 28 20 29 29 21 30 30 22 31 31 2 6 6 20 32 32 19 33 33 22 34 34 21 35 35 108.5585 118.0711 118.5041 123.4162 121.3484 118.5026 120.1143 119.6657 118.853 121.4805 121.0979 121.7521 116.9124 119.466 122.5782 117.9234 119.4734 121.836 118.6839 119.3186 123.3854 117.1962 119.5081 120.2816 120.1208 121.9622 118.8635 119.1648 120.9124 118.4462 120.5588 112.9082 111.3618 110.9346 107.2972 106.8568 107.1854 121.8297 119.6992 118.4698 121.3506 119.1509 119.4544 121.6862 120.3205 117.91 120.9431 118.6724 120.367 120.8591 110.9777 128.0304 119.9909 120.1034 119.9056 120.1981 119.9459 119.8516 120.4441 119.5983 119.9477 119.1684 120.5487 120.2487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 6 6 9 9 4 4 9 9 4 4 6 6 3 3 11 11 3 3 5 5 4 4 13 13 4 4 4 7 7 7 3 3 18 18 3 3 8 8 5 5 14 14 5 5 8 8 6 6 7 7 3 3 16 16 3 3 10 10 9 9 17 17 9 9 12 12 4 4 23 23 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 14 14 32 32 16 16 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 18 18 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 11 11 11 11 7 7 7 7 13 13 13 13 13 13 8 8 8 8 18 18 18 18 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 2 6 5 11 5 11 8 18 8 18 10 16 10 16 7 13 7 13 12 23 12 23 8 14 8 14 25 26 27 25 26 27 7 15 7 15 1 2 1 2 6 15 6 15 19 28 19 28 20 29 20 29 12 17 12 17 21 30 21 30 11 24 11 24 22 31 22 31 10 24 10 24 20 32 20 32 19 33 19 33 22 34 22 34 21 35 21 35 15 33 15 33 17 35 17 -4.7446 179.1222 7.7033 -170.1534 -171.2632 10.8801 -10.5999 163.6272 168.312 -17.461 -12.8788 163.383 168.2137 -15.5244 0.4129 -179.2601 178.2354 -1.4376 -1.8064 177.0608 -179.6903 -0.8232 -5.6891 176.4235 173.975 -3.9123 179.8732 -59.3375 59.9578 0.2064 120.9957 -119.709 5.4898 -175.4632 -169.0059 10.0411 -56.8186 127.3961 117.6385 -58.1469 2.8532 -176.224 -179.1616 1.7613 177.009 -3.4095 -0.9093 178.6722 179.4882 1.9156 -1.4575 -179.0301 5.8106 -177.6243 -170.6804 5.8847 178.707 -4.6816 -4.9574 171.6541 3.4642 -179.8235 -173.1065 3.6058 -2.6273 178.8885 173.9166 -4.5675 -5.5523 177.8048 175.5839 -1.059 -0.3202 179.6183 -179.9067 0.0319 0.2257 -179.0054 177.7911 -1.4401 0.678 179.5339 -176.0121 2.8439 -1.804 -179.6822 176.6545 -1.2237 0.6842 179.9161 -179.2545 -0.0226 2.802 -179.3133 -176.05 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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5.114522 7.422126 6.498658 3.458865 3.922152 6.176806 5.361042 8.467252 8.787622 7.235448 2.165527 3.426673 4.559994 9.301058 8.597715 1.095415 2.185080 7.237771 5.958132 9.353819 8.533654 8.727477 9.564264 6.862844 2.456929 4.341071 10.379835 9.249531 0.000000 5.911999 6.785879 5.445311 6.252213 7.659929 6.358935 8.321267 7.750278 3.969483 3.455130 5.877135 4.658932 8.633365 9.753348 8.792367 3.443200 2.173110 6.228278 10.550378 10.113228 2.188205 1.095282 6.777813 4.791209 9.663982 8.541611 8.669951 10.334015 8.652211 4.324348 2.512118 11.629936 10.924229 2.520103 0.000000 0.996953 2.370905 3.923037 5.218829 5.892188 3.254402 5.518608 4.254553 3.922279 5.079452 6.128221 6.055649 7.329842 6.633123 4.464594 3.472276 5.647292 1.963653 6.747425 5.771541 4.275528 5.307827 7.110920 6.987994 7.905908 7.957034 7.489723 7.601685 3.884418 3.030648 6.637689 7.769757 6.231919 4.459959 6.104160 0.000000 0.5002518 0.2355816 0.1670913 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11484 LenP2D= 37554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.45D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -919.424449377391 -919.541152133556 -0.116702756165 -919.612244465124 -0.071092331568 -918.923662039923 0.688582425201 -919.714721313447 -0.791059273524 -919.767513816291 -0.052792502844 -919.774789897440 -0.007276081149 -919.775533459024 -0.000743561584 -919.775668385102 -0.000134926078 -919.775674586559 -0.000006201457 -919.775617947236 0.000056639323 -919.775617682619 0.000000264617 -919.775618267430 -0.000000584811 -919.775618390425 -0.000000122995 -919.775618436703 -0.000000046279 -919.775618440111 -0.000000003407 -919.775618440256 -0.000000000145 -919.775618440327 -0.000000000071 -919.775618440333 -0.000000000006 -919.775618440 19 9.168101624235e+02 -5.499162198400e+03 1.983911952820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.84744957e-02 -4.88234404e-01 5.51975812e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002570235 0.000115009 0.030596721 0.000674068 0.024172180 -0.027719315 -0.013541158 0.026396040 -0.000630811 -0.026255327 -0.003392225 -0.000348688 -0.005249884 -0.021077149 0.004419457 0.010692587 -0.011037275 0.003635029 0.000181908 -0.019914123 -0.000118558 0.010402235 0.011695855 -0.000488833 0.005015053 0.019138490 0.000239740 0.012666078 0.011494446 0.000200090 0.048014859 -0.023143223 -0.002072117 -0.028399209 -0.033421113 0.000019818 0.001959342 -0.006806755 0.008636785 -0.033235805 0.005373793 -0.002192149 -0.025530172 0.016875115 0.000257614 0.012892154 0.007196543 0.001242615 0.015336913 0.002451513 0.000003190 0.006595361 -0.008357596 -0.003567703 -0.004929972 -0.025436457 -0.000035768 0.011651268 0.025082120 0.000330523 -0.010172483 0.009866178 0.000173282 0.018238600 -0.013683532 -0.000078658 -0.007567146 -0.002185483 0.000477083 0.005364271 -0.001892756 0.000036068 -0.008881137 0.004853673 -0.002629433 -0.000420492 -0.006261832 -0.005539405 0.008843660 -0.003670078 -0.001749121 0.004300516 -0.007238746 0.000482271 0.006408161 0.003635241 -0.000484555 -0.013333038 0.002843058 -0.001374855 0.000312776 -0.006388125 0.000072102 -0.005977604 -0.002163577 0.000024224 -0.003504240 0.005238704 -0.000048327 0.000795390 0.006117876 -0.000177931 0.006977508 0.000367611 -0.000054840 0.002245195 0.013156599 -0.001535544 0.048014859 0.012445079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.803320841538 -919.803338166111 -0.000017324573 -919.803280471173 0.000057694938 -919.803257410978 0.000023060195 -919.803281182495 -0.000023771517 -919.803282534822 -0.000001352328 -919.803282592902 -0.000000058079 -919.803282597185 -0.000000004283 -919.803282597309 -0.000000000124 -919.803282597350 -0.000000000041 -919.803282597378 -0.000000000028 -919.803282597 11 9.151977127864e+02 -5.443876730928e+03 1.957279410841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808288 -18.768190 -10.041948 -9.933573 -9.930153 -9.930140 -9.929616 -9.925661 -9.925014 -9.923820 -9.921405 -9.911838 -9.911709 -9.911003 -9.910461 -9.910384 -9.910334 -9.910269 -9.909808 -9.909224 -9.905185 -9.901338 -1.016777 -0.934942 -0.814961 -0.791513 -0.761712 -0.741243 -0.727735 -0.697882 -0.681148 -0.663148 -0.658931 -0.647910 -0.591680 -0.580212 -0.573695 -0.553725 -0.541741 -0.520958 -0.501988 -0.476632 -0.474278 -0.453646 -0.442836 -0.425211 -0.418348 -0.414275 -0.409631 -0.395704 -0.395470 -0.390439 -0.389069 -0.375768 -0.370351 -0.361551 -0.357790 -0.351413 -0.348082 -0.342236 -0.337190 -0.332719 -0.315938 -0.306255 -0.305624 -0.295295 -0.291756 -0.281996 -0.272208 -0.258618 -0.245051 -0.231518 -0.228829 -0.206311 -0.184351 -0.100153 -0.073464 -0.057169 -0.041835 -0.029484 -0.005842 0.012648 0.044526 0.057691 0.078253 0.097655 0.102812 0.107138 0.108330 0.119082 0.125467 0.130306 0.132608 0.133378 0.137037 0.141819 0.150199 0.153237 0.170750 0.177516 0.181197 0.197251 0.199428 0.211067 0.216207 0.218036 0.223092 0.227724 0.233779 0.237736 0.240928 0.251955 0.253572 0.259610 0.270074 0.271622 0.277170 0.289341 0.293740 0.297064 0.304874 0.305486 0.310619 0.319096 0.326083 0.330600 0.336550 0.340279 0.351973 0.354959 0.357723 0.361325 0.366204 0.368394 0.373545 0.376670 0.380009 0.385983 0.389071 0.392293 0.397436 0.403120 0.406882 0.413737 0.417014 0.421833 0.428326 0.432043 0.437837 0.441873 0.453575 0.470063 0.476999 0.478414 0.487622 0.498957 0.505302 0.514587 0.524578 0.528645 0.535076 0.553393 0.565539 0.570212 0.587088 0.593478 0.597472 0.600459 0.610990 0.623734 0.627247 0.637728 0.651787 0.662409 0.667341 0.686060 0.704976 0.712688 0.715563 0.736014 0.748707 0.784747 0.793225 0.829482 0.836763 0.860850 0.866799 0.870652 0.879389 0.908388 0.930104 0.935863 0.946210 0.954885 0.974002 0.986440 0.992471 1.005032 1.007928 1.019557 1.036503 1.053871 1.062536 1.076402 1.082632 1.122559 1.127474 1.151450 1.177634 1.179048 1.193896 1.216561 1.237481 1.251896 1.264071 1.272939 1.291275 1.319966 1.347471 1.362544 1.398322 1.449426 1.467661 1.495494 1.645377 1.745696 22.247666 22.434282 22.477195 22.511453 22.537814 22.574393 22.581104 22.589395 22.620046 22.641971 22.646970 22.681038 22.689386 22.709767 22.746986 22.772129 22.773335 22.789144 22.799773 22.835952 41.465736 41.561623 29.115770 29.116548 15.955389 15.953257 15.952870 15.954963 15.951908 15.953306 15.953314 15.952978 15.953134 15.953271 15.955304 15.954557 15.954499 15.954131 15.955322 15.953449 15.955221 15.953683 15.953538 15.955133 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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 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 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0.38338 1.17434 0.81367 0.74758 0.50590 0.91092 0.91424 0.77211 -0.10579 -0.12020 0.21769 1.17432 0.81376 0.74668 0.50504 0.92140 0.90679 0.78501 -0.10402 -0.29056 0.21312 1.17439 0.81373 0.75152 0.44963 0.91849 0.89994 0.74945 0.11895 -0.05655 0.21412 1.17424 0.81376 0.74374 0.46440 0.92180 0.87459 0.83151 0.04548 -0.08292 0.21032 1.17434 0.81374 0.74882 0.49835 0.91917 0.90718 0.78094 -0.07197 -0.29636 0.21459 1.17435 0.81373 0.75010 0.49993 0.91348 0.91559 0.77005 -0.07272 -0.20263 0.21410 1.17433 0.81373 0.74795 0.49866 0.90136 0.91586 0.78790 -0.10611 -0.08577 0.18183 1.17435 0.81380 0.75464 0.45268 0.92488 0.91287 0.77164 -0.20415 -0.22874 0.19505 1.17435 0.81394 0.74823 0.57917 0.92932 0.93225 0.76245 0.08190 0.16087 0.25426 1.17437 0.81393 0.74993 0.57692 0.94385 0.91442 0.75844 0.22486 0.11027 0.24458 1.17416 0.81426 0.71953 0.73965 0.93916 0.87656 0.92504 0.26084 0.16448 0.21710 1.17436 0.81397 0.75137 0.55009 0.90987 0.94559 0.76228 0.07372 0.21077 0.24794 1.17436 0.81396 0.75213 0.56760 0.91929 0.94841 0.75264 0.03661 0.18241 0.23373 1.17436 0.81393 0.75343 0.56078 0.93504 0.91141 0.77195 0.07469 0.13124 0.21758 1.17437 0.81398 0.75130 0.56829 0.91803 0.93025 0.76697 0.10042 0.17846 0.24860 1.17464 0.81363 0.79929 0.36126 0.73236 0.92599 0.77276 0.22887 0.15598 0.09736 1.17440 0.81410 0.75371 0.54021 0.94016 0.91311 0.75380 0.14690 -0.01296 0.24422 1.17441 0.81409 0.75411 0.54360 0.93339 0.92233 0.75006 0.06304 0.06316 0.24423 1.17440 0.81411 0.75340 0.53662 0.91879 0.92119 0.76824 0.00534 0.13846 0.23921 1.17441 0.81412 0.75408 0.54358 0.94002 0.90737 0.75880 0.14081 -0.00846 0.22666 0.51893 0.22875 0.51577 0.24806 0.51605 0.24537 0.50757 0.25105 0.50735 0.25155 0.51944 0.25100 0.51319 0.20934 0.51910 0.22180 0.51633 0.24169 0.51609 0.25402 0.51574 0.25194 0.51592 0.25215 0.51593 0.25281 0.47382 0.14723 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.379909 -0.239379 0.169547 0.328457 -0.033685 0.003081 0.311201 0.224023 0.170273 0.432987 -0.436732 -0.511577 -0.830777 -0.439960 -0.381129 -0.344398 -0.450666 -0.062155 -0.267653 -0.262418 -0.269769 -0.251392 0.252317 0.236175 0.238579 0.241380 0.241100 0.229565 0.277473 0.259102 0.241985 0.229888 0.232327 0.231925 0.231262 0.378952 0.00000 1.62466709e-01 -8.75982727e-01 2.64736052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4129 -2.2265 0.6729 2.3624 -105.2089 -113.3545 -133.5977 4.8416 0.6368 4.1503 12.1781 4.0325 -16.2107 4.8416 0.6368 4.1503 10.0532 -29.2561 -12.1368 17.2456 3.2790 -14.4308 4.8925 11.4450 22.5057 -6.3224 -4972.6856 -2481.7435 -306.6160 -56.0216 4.2268 25.6009 66.0108 -29.3450 -1.6825 -1229.1295 -1117.2531 -452.1592 -33.5876 2.8545 6.3764 0 -919.8032826 5.63E-9 1.866E-5 9.054155,2.9980752,-12.0522303,3.5996012,0.4734464,3.0856512 C01 [X(C20H14O2)] 0.1624667 -0.8759827 0.2647361 @ 0.000033579 -0.000004009 0.000082061 0.000012533 -0.000014385 0.000023275 0.000020431 0.000002325 0.000010920 0.000009209 -0.000034317 0.000006398 -0.000006162 0.000013332 0.000001101 0.000007962 -0.000002162 0.000008070 -0.000009166 -0.000039414 -0.000004283 0.000001642 0.000032064 0.000003883 -0.000023544 0.000022941 -0.000009555 0.000021266 -0.000040016 -0.000000094 -0.000022323 0.000024954 -0.000002711 0.000013972 0.000027585 -0.000000867 0.000002986 0.000000559 0.000026375 0.000011971 0.000000666 0.000005309 0.000000590 -0.000007199 -0.000004526 0.000001051 -0.000010369 -0.000012256 -0.000004431 0.000010816 -0.000004867 -0.000051116 0.000022598 -0.000109366 0.000001796 0.000014101 0.000001349 -0.000016237 -0.000015972 0.000004753 0.000005160 -0.000001655 -0.000004969 -0.000002354 0.000006879 -0.000005269 0.000010358 -0.000005266 0.000001282 -0.000002945 -0.000003741 0.000001534 -0.000004998 0.000003258 0.000001496 0.000003881 -0.000001759 -0.000000039 0.000001169 -0.000001690 -0.000005598 -0.000000951 -0.000008297 0.000012095 0.000001715 -0.000001128 -0.000001022 -0.000009744 0.000002138 -0.000004711 0.000001171 0.000000839 -0.000002999 -0.000001054 -0.000010770 0.000010998 0.000001942 -0.000000151 -0.000002762 -0.000005538 0.000003324 -0.000007692 0.000000056 0.000000954 -0.000007587 -0.000003876 0.000012965 -0.000009724 272.21279999999985 AuxInfo=1/0/N:13,22,21,19,20,17,14,16,15,12,11,5,10,7,4,9,8,3,6,18,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s9;s4;s10s11;s5;s7;s8;s9;s10;s1s2s6;s14;s15s19;s16;s17s21;s11;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000148702 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:13,22,21,19,20,17,14,16,15,12,11,5,10,7,4,9,8,3,6,18,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s9;s4;s10s11;s5;s7;s8;s9;s10;s1s2s6;s14;s15s19;s16;s17s21;s11;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-556.inp" -scrdir="/scratch/" chk=000148702-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148702 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000030 0.028163 0.004380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.311803e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1651.5963176803 248 584 248 75 75 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 36 36 36 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 0 272.21279999999985 AuxInfo=1/0/N:13,22,21,19,20,17,14,16,15,12,11,5,10,7,4,9,8,3,6,18,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s9;s4;s10s11;s5;s7;s8;s9;s10;s1s2s6;s14;s15s19;s16;s17s21;s11;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314949 0.000000 3.000653 3.608257 0.000000 4.244200 4.897342 1.456435 0.000000 4.918526 5.285156 2.512845 1.425715 0.000000 2.392046 2.478412 1.422108 2.468376 2.872393 0.000000 4.628656 4.569279 2.893096 2.472280 1.433853 2.502018 0.000000 3.457276 3.134991 2.490357 2.860054 2.498519 1.437805 1.458966 0.000000 3.184380 3.988393 1.476532 2.520686 3.836068 2.552510 4.359519 3.856725 0.000000 4.360252 5.419465 2.517739 2.891153 4.315748 3.833858 5.199766 5.007386 1.440695 0.000000 5.181981 6.107723 2.500436 1.453018 2.494527 3.782754 3.803602 4.310528 2.864935 2.456014 0.000000 5.210884 6.316332 2.879118 2.474557 3.762669 4.291303 4.946224 5.161607 2.494011 1.446320 1.376475 0.000000 6.343467 6.801281 3.892364 2.537967 1.521516 4.390888 2.578657 3.905748 5.052781 5.198702 2.890136 4.265003 0.000000 5.809416 5.522332 4.332800 3.810472 2.522400 3.802049 1.442131 2.485742 5.795951 6.614357 5.016453 6.255199 3.007268 0.000000 3.908384 3.022024 3.815200 4.301011 3.803304 2.516196 2.494971 1.441383 5.056483 6.315659 5.750961 6.577686 5.068914 2.826420 0.000000 3.056343 3.496252 2.557682 3.838449 5.036390 3.062648 5.287925 4.461602 1.428433 2.448905 4.277927 3.772001 6.354067 6.679651 5.387381 0.000000 5.119050 6.204645 3.828374 4.315755 5.738936 5.028008 6.599730 6.302186 2.486671 1.426596 3.747523 2.489550 6.573409 8.021079 7.538798 2.816100 0.000000 1.403946 1.256365 2.551397 3.847403 4.351670 1.498243 3.841879 2.502419 3.047817 4.440957 5.017511 5.242191 5.862554 4.981762 2.887119 2.904267 5.352038 0.000000 6.064419 5.439694 5.171482 4.948567 3.795063 4.299085 2.476534 2.861348 6.612252 7.606939 6.258315 7.422708 4.396208 1.391622 2.446866 7.288035 8.976664 5.161766 0.000000 5.233751 4.332701 4.959450 5.146566 4.300054 3.789166 2.867393 2.470248 6.296608 7.476153 6.568859 7.561055 5.266763 2.444171 1.391793 6.724322 8.761522 4.276148 1.430704 0.000000 4.075185 4.622851 3.842094 4.982151 6.278761 4.458128 6.650917 5.864102 2.473361 2.827603 5.111737 4.268571 7.498177 8.055163 6.768656 1.403771 2.433941 4.166593 8.690151 8.115414 0.000000 5.003473 5.885583 4.350216 5.185397 6.585691 5.286758 7.226674 6.668202 2.874314 2.460375 4.908100 3.775108 7.603729 8.659497 7.740568 2.452076 1.401023 5.249249 9.461351 9.048582 1.421324 0.000000 6.144652 7.061405 3.486859 2.199513 2.709952 4.655484 4.137677 4.939311 3.956897 3.441479 1.092630 2.134097 2.480624 5.132643 6.353699 5.366157 4.616934 5.972289 6.469242 6.994889 6.166519 5.863651 0.000000 6.178389 7.376798 3.974535 3.470371 4.645333 5.383955 5.918162 6.228937 3.477259 2.191927 2.152041 1.096378 4.881271 7.166197 7.652509 4.634737 2.698875 6.301872 8.387974 8.601168 4.882980 4.094484 2.466443 0.000000 6.943687 7.227770 4.705432 3.472770 2.195556 4.943108 2.705893 4.155181 5.977348 6.242847 3.981118 5.357328 1.097778 2.560989 5.081097 7.214857 7.633534 6.383360 3.884357 4.982216 8.424071 8.618764 3.554294 5.975394 0.000000 6.974570 7.315635 4.239833 2.851819 2.182690 4.928037 3.316492 4.578144 5.210813 5.185129 2.861693 4.153937 1.105985 3.756955 5.783152 6.506827 6.478948 6.421483 5.133498 6.011024 7.553821 7.556168 2.284816 4.642695 1.774910 0.000000 6.497092 7.301960 4.229001 2.849481 2.177422 4.848542 3.304490 4.514951 5.270367 5.221668 2.845211 4.140645 1.106118 3.780520 5.703100 6.646145 6.546619 6.249228 5.123706 5.954065 7.710442 7.675007 2.238250 4.610227 1.769984 1.780339 0.000000 6.736261 6.567677 4.990583 4.181710 2.768407 4.693144 2.198820 3.481364 6.424181 7.063566 5.166325 6.494731 2.654814 1.092590 3.918697 7.430900 8.483007 5.968044 2.140086 3.426744 8.769315 9.248360 5.050614 7.299392 1.869831 3.332202 3.424973 0.000000 3.547683 2.275702 4.158802 4.940968 4.684577 2.745230 3.484144 2.192005 5.182083 6.543971 6.367576 7.022078 6.040483 3.918440 1.092395 5.230510 7.640858 2.514888 3.435040 2.150734 6.544070 7.649773 7.086204 8.113068 6.131548 6.725746 6.633394 5.010536 0.000000 2.757459 2.558077 2.809046 4.213821 5.199947 2.790330 5.154332 4.106413 2.193506 3.447792 4.944410 4.665181 6.627380 6.456557 4.789411 1.093005 3.905810 2.282360 6.872696 6.143626 2.145139 3.426658 6.018986 5.602601 7.372337 6.851340 7.034521 7.310875 4.473690 0.000000 6.096155 7.281501 4.692670 4.928020 6.322402 5.974207 7.329571 7.182833 3.470524 2.176807 4.065581 2.695451 6.952861 8.720832 8.475325 3.912133 1.096481 6.388498 9.763193 9.651991 3.433915 2.172175 4.743791 2.439262 8.042464 6.768151 6.813408 9.081042 8.641841 5.001070 0.000000 7.115688 6.437339 6.241542 5.924825 4.679847 5.394338 3.466976 3.956618 7.688110 8.647799 7.172271 8.389413 5.028473 2.159977 3.434881 8.374919 10.029177 6.226180 1.095356 2.193029 9.775996 10.540188 7.276414 9.319338 4.319129 5.727516 5.738722 2.461877 4.333125 7.946645 10.790701 0.000000 5.838914 4.729762 5.930704 6.215314 5.395288 4.672313 3.962663 3.461201 7.206137 8.444661 7.646415 8.604756 6.333757 3.432509 2.158400 7.497925 9.688316 4.902389 2.192394 1.095296 8.862759 9.880959 8.088664 9.656146 5.984606 7.074303 7.010796 4.322791 2.475825 6.813473 10.613226 2.522008 0.000000 4.489743 4.751279 4.721102 5.952265 7.188457 5.114521 7.422126 6.498657 3.458865 3.922152 6.176806 5.361042 8.467252 8.787621 7.235447 2.165527 3.426673 4.559993 9.301058 8.597714 1.095415 2.185081 7.237771 5.958132 9.353819 8.533654 8.727477 9.564264 6.862844 2.456929 4.341071 10.379835 9.249531 0.000000 5.911998 6.785879 5.445311 6.252213 7.659928 6.358935 8.321267 7.750277 3.969483 3.455130 5.877135 4.658931 8.633365 9.753348 8.792367 3.443199 2.173109 6.228278 10.550378 10.113227 2.188205 1.095281 6.777813 4.791209 9.663982 8.541611 8.669950 10.334014 8.652211 4.324348 2.512117 11.629935 10.924229 2.520103 0.000000 0.996953 2.370905 3.923037 5.218829 5.892188 3.254402 5.518608 4.254552 3.922279 5.079452 6.128221 6.055649 7.329842 6.633123 4.464594 3.472277 5.647292 1.963653 6.747425 5.771540 4.275529 5.307827 7.110920 6.987995 7.905908 7.957034 7.489723 7.601685 3.884418 3.030648 6.637688 7.769757 6.231919 4.459959 6.104159 0.000000 C20H14O2 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 0 272.21279999999985 AuxInfo=1/0/N:13,22,21,19,20,17,14,16,15,12,11,5,10,7,4,9,8,3,6,18,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s9;s4;s10s11;s5;s7;s8;s9;s10;s1s2s6;s14;s15s19;s16;s17s21;s11;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5002518 0.2355816 0.1670913 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= 12880 NPrTT= 66934 LenC2= 11484 LenP2D= 37554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.45D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -919.475435117247 -919.582681246504 -0.107246129257 -919.635878502430 -0.053197255927 -919.029077046560 0.606801455870 -919.751222078570 -0.722145032011 -919.798476207739 -0.047254129169 -919.802823059363 -0.004346851623 -919.803185723479 -0.000362664116 -919.803291943679 -0.000106220200 -919.803299555752 -0.000007612073 -919.803291840615 0.000007715137 -919.803291379780 0.000000460835 -919.803292110206 -0.000000730426 -919.803292132128 -0.000000021922 -919.803292185194 -0.000000053066 -919.803292186813 -0.000000001619 -919.803292186931 -0.000000000117 -919.803292186928 0.000000000003 -919.803292186947 -0.000000000019 -919.803292187 19 9.151976097107e+02 -5.443876365420e+03 1.957279145842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408883. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.50D+03 2.16D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.46D+02 2.33D+00. 108 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.75D+00 1.03D-01. 108 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 8.61D-04 1.62D-03. 87 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.27D-07 2.33D-05. 18 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.58D-11 3.27D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.18D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 540 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.316 -2.505 253.722 -4.486 12.025 100.998 856.692 -7.953 584.711 -21.729 48.915 177.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3671.100S 2017-07-22T21:59:23.000+02:00 -18.80829 -18.76819 -10.04195 -9.93358 -9.93015 -9.93014 -9.92962 -9.92567 -9.92502 -9.92382 -9.92141 -9.91184 -9.91171 -9.91101 -9.91046 -9.91039 -9.91034 -9.91027 -9.90981 -9.90923 -9.90519 -9.90134 -1.01678 -0.93494 -0.81496 -0.79151 -0.76171 -0.74125 -0.72774 -0.69788 -0.68115 -0.66315 -0.65893 -0.64791 -0.59168 -0.58021 -0.57370 -0.55373 -0.54174 -0.52096 -0.50199 -0.47663 -0.47428 -0.45365 -0.44284 -0.42521 -0.41835 -0.41428 -0.40963 -0.39571 -0.39547 -0.39044 -0.38907 -0.37577 -0.37035 -0.36155 -0.35779 -0.35141 -0.34808 -0.34224 -0.33719 -0.33272 -0.31594 -0.30626 -0.30563 -0.29530 -0.29176 -0.28200 -0.27221 -0.25862 -0.24505 -0.23152 -0.22883 -0.20631 -0.18435 -0.10015 -0.07347 -0.05717 -0.04184 -0.02949 -0.00584 0.01265 0.04453 0.05769 0.07825 0.09765 0.10281 0.10714 0.10832 0.11908 0.12546 0.13030 0.13260 0.13338 0.13704 0.14182 0.15020 0.15323 0.17075 0.17752 0.18120 0.19724 0.19942 0.21107 0.21620 0.21803 0.22307 0.22771 0.23377 0.23774 0.24092 0.25195 0.25356 0.25959 0.27005 0.27158 0.27714 0.28934 0.29373 0.29706 0.30487 0.30547 0.31062 0.31909 0.32606 0.33059 0.33654 0.34027 0.35197 0.35496 0.35772 0.36132 0.36620 0.36840 0.37354 0.37667 0.38001 0.38601 0.38907 0.39230 0.39744 0.40312 0.40687 0.41373 0.41701 0.42182 0.42831 0.43204 0.43783 0.44186 0.45357 0.47007 0.47699 0.47842 0.48761 0.49895 0.50530 0.51458 0.52457 0.52863 0.53506 0.55339 0.56554 0.57023 0.58709 0.59347 0.59746 0.60046 0.61099 0.62374 0.62724 0.63773 0.65179 0.66241 0.66733 0.68607 0.70498 0.71269 0.71557 0.73603 0.74873 0.78474 0.79323 0.82948 0.83677 0.86085 0.86679 0.87065 0.87938 0.90838 0.93010 0.93586 0.94621 0.95488 0.97399 0.98643 0.99242 1.00503 1.00791 1.01956 1.03651 1.05387 1.06252 1.07641 1.08264 1.12254 1.12747 1.15145 1.17762 1.17904 1.19391 1.21655 1.23746 1.25187 1.26407 1.27291 1.29131 1.31996 1.34747 1.36254 1.39832 1.44942 1.46766 1.49549 1.64537 1.74569 22.24766 22.43428 22.47719 22.51145 22.53781 22.57439 22.58110 22.58939 22.62005 22.64197 22.64697 22.68104 22.68938 22.70976 22.74698 22.77213 22.77333 22.78914 22.79977 22.83595 41.46573 41.56162 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.379871 -0.239376 0.169542 0.328495 -0.033682 0.003002 0.311167 0.224057 0.170195 0.432875 -0.436645 -0.511578 -0.830762 -0.439854 -0.381188 -0.344335 -0.450612 -0.062236 -0.267652 -0.262422 -0.269741 -0.251388 0.252290 0.236178 0.238572 0.241371 0.241093 0.229563 0.277495 0.259116 0.241975 0.229896 0.232321 0.231921 0.231266 0.378952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.000919 -0.239376 0.169542 0.328495 -0.033682 0.003002 0.311167 0.224057 0.170195 0.432875 -0.184355 -0.275400 -0.109726 -0.210291 -0.103693 -0.085219 -0.208637 -0.062236 -0.037756 -0.030101 -0.037819 -0.020122 0.00000 -1.39970625e-01 8.72057881e-01 2.89268988e-01 3.99316345e+02 -2.50478873e+00 2.53721655e+02 -4.48554910e+00 1.20249371e+01 1.00998419e+02 -7.9955 -3.0439 -0.0005 -0.0005 0.0000 3.7697 34.0178 58.0568 78.8307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9975 58.0316 78.8273 96.8163 105.9985 138.5040 147.5844 176.6820 195.1050 215.3105 250.7437 277.7156 298.1393 337.6234 352.3280 367.8684 415.2533 419.1661 449.1669 452.5255 507.4019 516.2646 518.6701 526.8077 560.0741 577.1510 588.4298 605.5781 629.8138 652.0889 657.4027 697.9473 708.9716 720.9297 764.6621 772.4073 783.0828 793.0923 801.7448 818.6162 847.3772 887.6718 892.9570 899.3978 930.3643 946.3525 962.6287 963.9733 981.7016 992.8058 993.5352 1028.5478 1039.3638 1040.5360 1057.7643 1069.1588 1079.9204 1109.5911 1155.1560 1181.3785 1182.3043 1186.9635 1233.2218 1240.5490 1257.0165 1272.7723 1301.6091 1317.1626 1336.9610 1366.5982 1381.4739 1395.4754 1403.2196 1414.8893 1429.5983 1437.5373 1454.3624 1471.2686 1482.8115 1498.6562 1505.0049 1546.0569 1557.7592 1567.6433 1612.9947 1616.7793 1622.9100 1630.8760 2985.7292 3054.1813 3123.0157 3126.3484 3128.2918 3133.1224 3136.7878 3150.7327 3156.1799 3170.6577 3171.0148 3172.9199 3179.5115 3495.8029 5.9856 3.4942 5.3471 3.0615 4.3773 2.8774 1.7773 3.6517 5.4357 4.3055 5.8834 4.6877 6.0606 4.0880 5.8711 4.2568 3.3290 3.9006 4.6978 3.8794 4.4406 3.2473 3.8238 4.2995 3.0405 5.2594 3.4637 2.1639 3.8779 5.8763 3.0932 3.6777 4.4989 4.0153 1.2925 1.7229 2.6675 5.0049 4.7976 1.6864 1.8435 1.5738 4.9900 2.8048 4.8470 5.0968 1.3873 1.4179 1.3727 1.3471 1.3438 2.2779 1.7273 2.8638 2.7318 1.9655 2.6537 2.3636 1.5729 1.2771 1.1784 1.1396 1.8186 1.7670 1.7910 1.7146 2.3266 2.6966 4.6661 4.1769 4.2010 3.6813 1.2987 2.3237 2.8017 4.3094 2.3588 1.6365 1.0531 2.7880 1.8873 6.1035 5.4078 7.8361 6.2399 6.0065 8.2189 6.4152 1.0423 1.0973 1.0869 1.0921 1.0892 1.0865 1.0895 1.0906 1.0951 1.0937 1.0975 1.0942 1.0970 1.0638 0.0041 0.0069 0.0196 0.0169 0.0290 0.0325 0.0228 0.0672 0.1219 0.1176 0.2179 0.2130 0.3174 0.2746 0.4294 0.3394 0.3382 0.4038 0.5584 0.4681 0.6736 0.5099 0.6061 0.7030 0.5619 1.0322 0.7066 0.4676 0.9063 1.4722 0.7876 1.0555 1.3323 1.2296 0.4453 0.6056 0.9637 1.8548 1.8170 0.6659 0.7799 0.7307 2.3443 1.3368 2.4719 2.6894 0.7574 0.7763 0.7795 0.7823 0.7815 1.4198 1.0994 1.8269 1.8009 1.3238 1.8234 1.7146 1.2366 1.0502 0.9705 0.9459 1.6296 1.6022 1.6673 1.6365 2.3224 2.7564 4.9141 4.5961 4.7238 4.2237 1.5066 2.7407 3.3737 5.2469 2.9396 2.0872 1.3643 3.6893 2.5186 8.5957 7.7316 11.3461 9.5651 9.2506 12.7541 10.0531 5.4743 6.0307 6.2461 6.2891 6.2800 6.2842 6.3159 6.3788 6.4272 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