Gaussian 09 GINC-KIMIK2065 CBGUSER 000258705 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 171.10750319999994 0 1 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30FO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8203.inp" -scrdir="/scratch/" chk=000258705.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 000258705 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 19 16 14 14 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 18.9984033 15.9949146 14.0030740 14.0030740 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 11 5 11 25 11 12 26 6 7 14 8 15 16 9 17 18 10 19 20 10 21 22 23 24 13 27 28 29 30 1.3741 1.2235 1.4962 1.4118 1.0194 1.4274 1.4833 1.021 1.5416 1.543 1.1265 1.5337 1.1078 1.108 1.5321 1.1076 1.108 1.5343 1.1063 1.107 1.5344 1.1069 1.1063 1.1073 1.1059 1.534 1.1203 1.1144 1.1066 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 11 12 3 3 3 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 2 2 3 4 4 4 13 13 27 1 1 1 12 12 29 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 25 25 12 26 26 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 3 4 4 13 27 28 27 28 28 12 29 30 29 30 30 117.8013 114.3875 119.0708 116.3431 118.1038 113.7247 108.5425 111.9177 106.8224 111.6856 109.232 108.4975 113.1486 109.8026 108.1936 109.9353 109.5913 105.8991 112.8565 108.5589 109.6616 109.7056 110.2837 105.4976 111.6091 110.0947 109.529 109.9323 109.8282 105.676 111.3321 109.6365 110.1046 109.8712 110.0431 105.7 111.3523 109.7081 109.9707 109.6777 109.9989 105.9913 122.9238 121.8965 115.1797 113.7893 108.4773 107.4233 108.738 111.323 106.8293 109.6836 106.7509 106.9923 111.5973 112.2845 109.2797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 25 25 25 5 5 25 25 12 12 26 26 11 11 11 26 26 26 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 4 4 4 27 27 27 28 28 28 3 3 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 6 7 14 6 7 14 2 4 2 4 2 3 2 3 13 27 28 13 27 28 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 1 29 30 1 29 30 1 29 30 156.8752 -79.4094 39.2055 -55.7572 67.9583 -173.4269 -14.4516 165.5104 -160.2627 19.6993 -13.6665 166.3711 -154.328 25.7096 -79.2629 41.8989 157.0371 63.0912 -175.7469 -60.6087 73.7671 -49.4672 -164.6068 -50.0871 -173.3214 71.539 -170.1093 66.6564 -48.4832 -71.1815 166.981 52.193 50.7491 -71.0884 174.1236 171.2019 49.3644 -65.4237 52.724 -69.6445 174.568 175.885 53.5165 -62.2709 -68.1132 169.5182 53.7308 -54.0183 -175.8065 68.3092 67.1704 -54.6178 -170.5021 -177.0472 61.1646 -54.7197 -55.2737 66.3326 -177.466 67.188 -171.2057 -55.0044 -176.9449 -55.3386 60.8628 55.9433 -65.6806 178.1194 177.5952 55.9712 -60.2288 -66.4197 171.9563 55.7563 -72.7055 169.2065 46.1128 166.2782 48.1902 -74.9035 48.852 -69.2359 167.6704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5794 LenP2D= 19446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.94D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00179 0.00381 0.00452 0.00498 0.00586 0.00712 0.00898 0.01086 0.01629 0.01814 0.01961 0.03578 0.03860 0.04051 0.04204 0.04358 0.04631 0.04728 0.04823 0.05022 0.05411 0.05475 0.05501 0.05621 0.05766 0.06049 0.06126 0.06790 0.07954 0.08086 0.08122 0.08128 0.08229 0.08338 0.08940 0.09310 0.12047 0.12144 0.12632 0.14308 0.15377 0.15658 0.15937 0.16290 0.16909 0.17995 0.21183 0.21500 0.22117 0.22401 0.22728 0.25199 0.26059 0.27188 0.27649 0.28286 0.28799 0.28972 0.29344 0.29792 0.31192 0.32168 0.32202 0.32682 0.32807 0.32830 0.32859 0.32887 0.32900 0.32913 0.32935 0.32939 0.32996 0.33041 0.33177 0.33822 0.36458 0.38688 0.42924 0.44283 0.44645 0.48185 0.93120 RFO step: Lambda=-1.37654368D-07. 1 2 3 0.00102654 0.00000195 0.00000000 0.00000113 0.00000098 0.00000098 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 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 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 2.79172 2.40801 2.79825 2.62496 1.92864 2.65052 2.76259 1.92888 2.92709 2.93727 2.08955 2.92950 2.09243 2.09347 2.92127 2.09702 2.08757 2.92623 2.10080 2.09181 2.92622 2.09168 2.09694 2.09769 2.09248 2.88301 2.09005 2.09281 2.08808 2.08554 2.11838 2.06371 2.09817 2.10870 2.11457 2.04938 1.91263 1.95506 1.85633 1.93280 1.91704 1.88815 1.96620 1.91726 1.88011 1.93547 1.89418 1.86694 1.95998 1.88398 1.89683 1.90858 1.94217 1.86922 1.94190 1.92915 1.91206 1.90337 1.92675 1.84842 1.94315 1.91792 1.90983 1.92250 1.91014 1.85833 1.94250 1.90070 1.92275 1.90376 1.92798 1.86419 2.14354 2.13187 2.00778 1.96291 1.86186 1.92943 1.91181 1.90392 1.89236 1.88681 1.85891 1.85917 1.95445 1.95543 1.94289 2.76303 -1.36779 0.69174 -0.46046 1.69191 -2.53175 -0.00511 3.13803 -3.06321 0.07993 -0.02200 3.11806 -3.00412 0.13593 -1.97052 0.12581 2.17983 1.01738 3.11371 -1.11545 1.23710 -0.92998 -2.95759 -0.92834 -3.09542 1.16015 -3.01278 1.10332 -0.92429 -1.20739 2.97062 0.94899 0.93357 -1.17160 3.08995 3.03531 0.93014 -1.09150 0.94821 -1.16925 3.08355 3.10521 0.98775 -1.04264 -1.13212 3.03361 1.00322 -0.96046 -3.09529 1.15329 1.13045 -1.00438 -3.03898 -3.09128 1.05707 -0.97753 -0.95663 1.14271 -3.10135 1.17582 -3.00803 -0.96890 -3.08346 -0.98412 1.05501 0.96596 -1.13157 3.10768 3.09815 1.00061 -1.04332 -1.14761 3.03805 0.99411 -1.09333 -3.13580 0.95001 3.12266 1.08019 -1.11719 1.05387 -0.98860 3.09721 0.00004 -0.00026 0.00007 0.00004 0.00000 0.00002 0.00007 0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00025 -0.00008 0.00008 0.00005 0.00003 -0.00007 0.00013 0.00004 0.00001 0.00009 0.00001 -0.00006 0.00001 0.00001 -0.00007 -0.00002 0.00003 -0.00006 0.00003 0.00001 -0.00008 -0.00001 -0.00001 -0.00002 0.00002 -0.00010 0.00005 0.00002 -0.00008 0.00001 -0.00014 -0.00022 0.00030 -0.00008 0.00024 -0.00018 0.00014 -0.00006 -0.00006 -0.00004 0.00003 -0.00002 0.00003 0.00010 -0.00002 -0.00007 0.00004 -0.00009 -0.00008 0.00011 -0.00002 0.00011 -0.00002 -0.00011 0.00009 -0.00003 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0.00005 -0.00004 0.00009 0.00006 -0.00004 -0.00012 -0.00005 -0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00005 0.00001 0.00001 -0.00010 -0.00004 0.00002 0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00010 -0.00005 -0.00004 -0.00006 -0.00008 0.00003 0.00003 0.00009 0.00000 0.00002 -0.00005 -0.00001 0.00001 0.00008 -0.00006 0.00001 -0.00002 -0.00007 0.00010 0.00000 -0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00004 0.00002 0.00004 -0.00007 0.00004 0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00018 -0.00022 -0.00002 -0.00001 0.00000 0.00014 0.00001 -0.00014 0.00010 0.00024 -0.00002 -0.00006 -0.00011 -0.00012 0.00026 0.00020 0.00017 0.00013 0.00007 0.00004 0.00032 0.00057 0.00044 0.00069 0.00039 0.00015 0.00029 0.00005 -0.00153 -0.00137 -0.00153 -0.00144 -0.00128 -0.00144 -0.00012 -0.00011 -0.00002 0.00000 0.00001 0.00011 -0.00007 -0.00006 0.00004 0.00006 -0.00005 0.00002 -0.00005 -0.00016 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-0.00001 -0.00013 -0.00001 0.00018 -0.00017 -0.00008 0.00003 0.00000 0.00013 -0.00009 0.00001 0.00000 0.00005 -0.00019 0.00005 0.00004 0.00004 -0.00126 -0.00131 -0.00143 -0.00195 -0.00200 -0.00212 0.00167 0.00176 0.00240 0.00248 0.00218 0.00210 0.00220 0.00212 -0.00257 -0.00244 -0.00241 -0.00256 -0.00243 -0.00240 -0.00006 -0.00006 0.00010 0.00007 0.00007 0.00024 0.00002 0.00002 0.00019 0.00002 -0.00026 -0.00011 0.00001 -0.00027 -0.00012 0.00014 -0.00014 0.00002 -0.00014 -0.00013 0.00003 -0.00008 -0.00008 0.00008 -0.00022 -0.00022 -0.00006 -0.00007 -0.00019 -0.00008 0.00014 0.00002 0.00012 0.00010 -0.00002 0.00009 0.00018 0.00032 0.00021 0.00016 0.00029 0.00019 0.00006 0.00020 0.00009 -0.00004 -0.00017 -0.00007 0.00011 -0.00002 0.00009 0.00005 -0.00009 0.00002 0.00112 0.00104 0.00091 0.00105 0.00096 0.00084 0.00101 0.00093 0.00080 2.79191 2.40771 2.79843 2.62505 1.92864 2.65053 2.76278 1.92889 2.92698 2.93732 2.08956 2.92940 2.09246 2.09350 2.92118 2.09703 2.08760 2.92614 2.10084 2.09184 2.92615 2.09167 2.09698 2.09769 2.09251 2.88281 2.09006 2.09285 2.08807 2.08553 2.11825 2.06350 2.09846 2.10872 2.11476 2.04917 1.91271 1.95492 1.85630 1.93279 1.91717 1.88813 1.96625 1.91731 1.88008 1.93542 1.89429 1.86679 1.95991 1.88406 1.89674 1.90879 1.94215 1.86909 1.94200 1.92909 1.91206 1.90335 1.92683 1.84832 1.94324 1.91798 1.90972 1.92252 1.91015 1.85827 1.94246 1.90078 1.92276 1.90384 1.92797 1.86406 2.14353 2.13205 2.00761 1.96284 1.86189 1.92944 1.91193 1.90384 1.89237 1.88681 1.85896 1.85898 1.95450 1.95547 1.94294 2.76177 -1.36910 0.69031 -0.46241 1.68990 -2.53387 -0.00344 3.13978 -3.06081 0.08241 -0.01982 3.12015 -3.00192 0.13805 -1.97310 0.12337 2.17742 1.01482 3.11128 -1.11786 1.23704 -0.93004 -2.95749 -0.92827 -3.09535 1.16039 -3.01276 1.10335 -0.92411 -1.20738 2.97036 0.94887 0.93358 -1.17187 3.08983 3.03545 0.93000 -1.09148 0.94807 -1.16938 3.08357 3.10513 0.98768 -1.04255 -1.13234 3.03339 1.00316 -0.96053 -3.09548 1.15321 1.13059 -1.00436 -3.03886 -3.09117 1.05706 -0.97744 -0.95645 1.14302 -3.10114 1.17597 -3.00774 -0.96872 -3.08339 -0.98392 1.05510 0.96592 -1.13174 3.10761 3.09825 1.00059 -1.04324 -1.14756 3.03796 0.99413 -1.09221 -3.13476 0.95092 3.12370 1.08115 -1.11635 1.05488 -0.98767 3.09801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000024 0.007047 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.200451e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 11 5 11 25 11 12 26 6 7 14 8 15 16 9 17 18 10 19 20 10 21 22 23 24 13 27 28 29 30 1.4773 1.2743 1.4808 1.3891 1.0206 1.4026 1.4619 1.0207 1.549 1.5543 1.1057 1.5502 1.1073 1.1078 1.5459 1.1097 1.1047 1.5485 1.1117 1.1069 1.5485 1.1069 1.1097 1.11 1.1073 1.5256 1.106 1.1075 1.105 1.1036 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 11 11 12 3 3 3 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 2 2 3 4 4 4 13 13 27 1 1 1 12 12 29 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 25 25 12 26 26 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 3 4 4 13 27 28 27 28 28 12 29 30 29 30 30 121.3744 118.242 120.2163 120.8197 121.1561 117.4207 109.5856 112.0168 106.3596 110.7413 109.8385 108.183 112.6549 109.8509 107.7221 110.8945 108.5282 106.9676 112.2985 107.9442 108.6801 109.3535 111.278 107.0982 111.2629 110.5324 109.5527 109.0553 110.3948 105.9065 111.3345 109.8885 109.4253 110.1514 109.4429 106.4744 111.2968 108.9019 110.1656 109.0774 110.4652 106.81 122.8156 122.1472 115.0372 112.4666 106.6765 110.5483 109.5385 109.0867 108.4242 108.1065 106.5079 106.5225 111.982 112.038 111.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 25 25 25 5 5 25 25 12 12 26 26 11 11 11 26 26 26 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 4 4 4 27 27 27 28 28 3 3 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 6 7 14 6 7 14 2 4 2 4 2 3 2 3 13 27 28 13 27 28 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 1 29 30 1 29 30 1 29 158.3099 -78.3684 39.6339 -26.3826 96.9391 -145.0586 -0.293 179.7957 -175.5089 4.5798 -1.2604 178.6516 -172.1235 7.7884 -112.9025 7.2087 124.8953 58.2915 178.4027 -63.9107 70.8806 -53.2838 -169.4577 -53.19 -177.3544 66.4717 -172.6198 63.2158 -52.9581 -69.1786 170.204 54.3729 53.4895 -67.1279 177.041 173.9103 53.2928 -62.5382 54.3282 -66.993 176.6741 177.9154 56.5941 -59.7387 -64.8657 173.8131 57.4802 -55.0303 -177.3473 66.0786 64.7702 -57.5468 -174.1209 -177.1172 60.5658 -56.0083 -54.811 65.4723 -177.6944 67.3694 -172.3473 -55.514 -176.6691 -56.3857 60.4475 55.3455 -64.8342 178.0568 177.5107 57.331 -59.778 -65.753 174.0673 56.9583 -62.6433 -179.6681 54.4314 178.915 61.8903 -64.0103 60.3821 -56.6427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.10750319999994 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30FO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.428505 0.000000 4.855550 2.316852 0.000000 3.034260 2.319472 2.397000 0.000000 6.197209 2.805813 1.496197 3.756705 0.000000 6.989018 4.206510 2.466213 4.854783 1.541619 0.000000 7.170851 3.404391 2.518507 4.362784 1.542981 2.552507 0.000000 7.636123 5.217618 3.122288 5.355638 2.566656 1.533687 2.969733 0.000000 7.785834 4.589373 3.150739 4.901063 2.562148 2.969489 1.532103 2.534367 0.000000 8.459335 5.554284 3.733296 5.815635 2.985062 2.537616 2.532239 1.534310 1.534438 0.000000 3.982224 1.223468 1.411826 1.427420 2.490442 3.748181 3.226139 4.517167 4.083851 4.966727 0.000000 2.379315 2.761691 3.730513 1.483307 4.963053 6.149330 5.534750 6.788333 6.225351 7.229524 2.473219 0.000000 1.374101 3.362408 4.370749 2.527623 5.566371 6.576656 6.442922 7.388745 7.255851 8.075849 3.228056 1.533965 0.000000 6.181307 2.445551 2.117332 4.015398 1.126474 2.188511 2.180051 3.521843 3.513219 3.960722 2.605610 4.970930 5.390438 0.000000 6.529491 4.349567 2.627145 4.835101 2.181927 1.107755 3.506547 2.176662 3.962789 3.495043 3.836015 6.063968 6.249217 2.563940 0.000000 7.881062 4.772075 3.403661 5.777416 2.161227 1.108002 2.871983 2.172431 3.423909 2.848941 4.549900 6.992739 7.374019 2.420009 1.768407 0.000000 8.060929 4.032012 3.448388 5.341988 2.166909 2.873431 1.107614 3.415394 2.172221 2.836167 4.101719 6.421115 7.252394 2.420390 3.882908 2.752299 0.000000 6.858539 2.919151 2.713263 3.963716 2.181495 3.505970 1.108004 3.970012 2.179909 3.494670 2.921703 4.959541 6.008180 2.543629 4.335547 3.876274 1.763608 0.000000 7.004466 5.174175 2.890920 4.834383 2.900638 2.177619 3.416841 1.106313 2.841333 2.176091 4.263656 6.302476 6.914633 3.934424 2.475514 3.086194 4.119537 4.238774 0.000000 8.415437 6.196981 4.107626 6.336634 3.513033 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13092 0.86145 1.01678 0.91875 1.38292 1.14520 1.41847 0.47982 0.35282 0.50600 1.13241 0.85929 0.96682 0.83732 1.26420 1.05555 1.10284 0.43172 0.23480 0.38326 1.15922 0.83108 0.82426 0.74317 0.95931 1.00782 1.12471 0.17212 0.21087 0.37720 1.15924 0.83109 0.82701 0.73520 0.95688 0.96705 1.15950 0.17308 0.14961 0.43614 1.17439 0.81414 0.72887 0.59878 0.80242 0.88514 0.88687 0.03237 0.07412 0.07762 1.17427 0.81420 0.72200 0.63782 0.90218 0.87971 0.88696 0.14049 0.11803 0.15184 1.17428 0.81420 0.72321 0.62618 0.90141 0.88762 0.87949 0.15568 0.14663 0.10770 1.17428 0.81426 0.72335 0.61279 0.89160 0.88785 0.88584 0.16579 0.14797 0.11789 1.17427 0.81427 0.72278 0.61452 0.89094 0.88564 0.88962 0.15686 0.12064 0.14452 1.17428 0.81428 0.72338 0.61350 0.88609 0.89192 0.88616 0.14814 0.12734 0.11554 1.17447 0.81439 0.79444 0.14620 0.85568 0.85657 0.79369 0.07362 0.07942 0.14643 1.17432 0.81429 0.73338 0.62957 0.79508 0.93498 0.90542 0.07551 0.20753 0.13758 1.17445 0.81419 0.76807 0.55202 0.93741 0.67669 0.95279 0.15047 0.03855 0.12950 0.50575 0.24194 0.51248 0.26927 0.51327 0.28675 0.51334 0.28711 0.51260 0.25268 0.51725 0.29672 0.51498 0.27344 0.51497 0.27584 0.51584 0.29183 0.51414 0.28782 0.51620 0.28145 0.50091 0.22127 0.49882 0.21269 0.49932 0.25821 0.50793 0.25540 0.51599 0.29503 0.51309 0.26810 -1.7708 -1.4632 0.9912 2.5018 -76.6922 -82.5469 -78.4461 4.7287 3.3728 -0.6523 2.5362 -3.3185 0.7822 4.7287 3.3728 -0.6523 -5.9641 -5.5105 -8.3557 -5.5424 43.2647 4.3207 6.7086 2.0047 4.5950 -0.7650 -3884.5242 -510.2635 -430.6225 59.6448 -12.6122 -145.5629 -35.9560 -53.7865 -38.8499 -738.0998 -677.7767 -149.1911 -19.4552 -7.0875 -48.3174 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 0 171.10750319999994 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30FO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868325 0.000000 4.997611 2.339178 0.000000 2.919283 2.343720 2.354962 0.000000 6.400682 2.857123 1.480770 3.742821 0.000000 7.155736 4.312366 2.475813 4.790166 1.548952 0.000000 7.343626 3.340780 2.516804 4.472776 1.554339 2.553530 0.000000 7.609634 5.245547 3.109343 5.278503 2.579196 1.550225 2.989805 0.000000 7.774819 4.469287 3.130939 4.979518 2.574701 2.985262 1.545870 2.556843 0.000000 8.421152 5.516931 3.719638 5.821855 3.009227 2.557757 2.555250 1.548496 1.548492 0.000000 4.188298 1.274264 1.389068 1.402594 2.502786 3.764075 3.249497 4.486494 4.051996 4.941100 0.000000 2.431230 2.835230 3.718043 1.461897 4.990176 6.154937 5.597597 6.719583 6.200126 7.182415 2.491076 0.000000 1.477313 3.855157 4.625624 2.483800 5.900339 6.890890 6.766150 7.562002 7.436310 8.253836 3.520969 1.525622 0.000000 6.501961 2.567673 2.082720 3.974116 1.105745 2.187335 2.170552 3.526606 3.509603 3.980475 2.630848 5.029329 5.811449 0.000000 6.753071 4.523116 2.675159 4.740635 2.188630 1.107266 3.514236 2.203094 3.994594 3.524158 3.877863 6.086086 6.587603 2.545815 0.000000 8.134366 4.898978 3.410422 5.732469 2.161291 1.107814 2.817627 2.172996 3.382613 2.822862 4.583809 7.034453 7.768501 2.446852 1.780235 0.000000 8.305246 4.038006 3.444472 5.461771 2.170302 2.828616 1.109695 3.396590 2.181311 2.832783 4.157799 6.534998 7.652935 2.432210 3.833281 2.639774 0.000000 7.064904 2.765387 2.715453 4.154601 2.176287 3.500965 1.104695 3.991934 2.202158 3.522294 2.954780 5.063969 6.339609 2.502348 4.339178 3.815303 1.781184 0.000000 6.858930 5.159180 2.862303 4.711243 2.898108 2.201812 3.430497 1.111698 2.852880 2.181227 4.190295 6.167740 6.976578 3.916164 2.533871 3.100896 4.102660 4.257391 0.000000 8.367697 6.252802 4.095171 6.225488 3.527791 2.185661 3.988658 1.106938 3.518539 2.194954 5.483980 7.679066 8.415541 4.349711 2.536253 2.485681 4.213389 5.034887 1.770793 0.000000 8.622104 5.128586 4.125777 5.790696 3.528891 3.989394 2.186105 3.516816 1.106869 2.191785 4.876490 6.894726 8.223857 4.335513 5.040943 4.207285 2.500971 2.547092 3.857106 4.360413 0.000000 7.029176 4.290178 2.857322 4.328432 2.866399 3.403418 2.182210 2.843982 1.109653 2.184738 3.664097 5.539459 6.807113 3.872094 4.237943 4.070820 3.095427 2.512609 2.690969 3.857045 1.775701 0.000000 9.308646 6.028143 4.434582 6.653609 3.407850 2.834192 2.829929 2.178009 2.180290 1.110049 5.629408 7.985011 9.044615 4.182273 3.844994 2.647197 2.655227 3.845170 3.090639 2.496941 2.501919 3.095262 0.000000 8.897668 6.378046 4.503910 6.412347 4.018906 3.518587 3.517919 2.192288 2.196116 1.107293 5.701746 7.771297 8.864693 5.037822 4.368689 3.831967 3.842714 4.370642 2.491248 2.541022 2.537533 2.510067 1.780236 0.000000 4.869266 3.245434 1.020594 2.527809 2.159755 2.598495 3.111595 2.796088 3.268157 3.594161 2.097155 3.988300 4.804937 2.945224 2.663520 3.675518 4.070899 3.455859 2.216872 3.707114 4.314982 2.792038 4.465705 4.191766 0.000000 2.680794 3.255681 2.551790 1.020722 4.030763 4.797334 4.858420 5.079951 5.125664 5.766027 2.119090 2.133866 2.791208 4.432235 4.639541 5.831862 5.885557 4.723418 4.342582 5.939601 6.004715 4.375968 6.683608 6.239090 2.304593 0.000000 3.395445 2.313890 3.883017 2.070838 4.923674 6.252050 5.393715 6.966556 6.194909 7.302835 2.506124 1.106005 2.163193 4.788077 6.280094 7.009969 6.228163 4.711141 6.569847 7.970086 6.800279 5.670280 7.998895 7.983623 4.400566 2.986993 0.000000 2.668765 3.639434 4.374175 2.121356 5.683824 6.845958 6.096923 7.214258 6.494449 7.547437 3.249046 1.107465 2.158466 5.859681 6.858376 7.765427 7.091072 5.503280 6.572776 8.193389 7.091573 5.705391 8.417340 8.013634 4.512118 2.540756 1.795539 0.000000 2.081124 4.570823 5.635222 3.447137 6.866891 7.930473 7.643328 8.622398 8.346645 9.250077 4.438819 2.193281 1.104966 6.713991 7.651417 8.777131 8.507808 7.113167 8.045901 9.497353 9.069258 7.708143 10.030277 9.858957 5.863316 3.813506 2.542035 2.502439 0.000000 2.080330 3.695365 4.461897 2.739654 5.601599 6.509149 6.639859 7.355646 7.460165 8.169697 3.449082 2.192950 1.103621 5.362105 6.094049 7.314665 7.433079 6.305301 6.870925 8.149229 8.312798 6.961340 8.877907 8.871837 4.726372 3.075848 2.555926 3.095089 1.823637 0.000000 1.7086500 0.3068810 0.2903400 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5771 LenP2D= 19341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -636.645098578460 -636.621047598825 0.024050979636 -636.858375019642 -0.237327420817 -636.860313290803 -0.001938271161 -636.934368000375 -0.074054709572 -636.948657344403 -0.014289344029 -636.948941332229 -0.000283987826 -636.948979193557 -0.000037861328 -636.948982241468 -0.000003047911 -636.948998829839 -0.000016588371 -636.948999339707 -0.000000509868 -636.948999266658 0.000000073049 -636.948999375203 -0.000000108545 -636.948999383065 -0.000000007863 -636.948999383275 -0.000000000210 -636.948999383292 -0.000000000017 -636.948999383304 -0.000000000012 -636.948999383 17 6.341584214621e+02 -3.168402001162e+03 1.057901149011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.96684268e-01 -5.75679111e-01 3.89957273e-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 9 8 7 7 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 0.020051421 -0.062847457 0.002854451 0.007199673 0.058773021 -0.020333911 0.000813747 0.012690922 0.003188464 0.002976124 0.005617419 -0.010086074 0.010758828 0.002634096 -0.012271151 0.000753460 0.001834458 -0.009751297 0.002345416 0.009722244 0.002102749 -0.004368369 -0.005395672 -0.003024899 -0.004261680 0.002497075 0.005976284 -0.005530700 -0.004251848 0.004323647 -0.007636025 -0.060933859 0.021698342 -0.005435832 0.011610698 0.008750359 -0.014030455 0.049031853 -0.003511276 -0.001618979 -0.010215750 0.009475335 0.001226741 0.001762055 0.000836540 -0.001859848 0.000386374 0.001398087 -0.001729925 -0.000950921 -0.001383869 0.001030412 -0.000820529 -0.001785575 0.001611550 -0.001412359 0.002424427 0.000490120 -0.000648953 -0.000287780 0.000268268 0.000291346 0.000418898 0.001850524 -0.002132878 0.000790799 0.000192504 0.001622771 -0.001510598 -0.000714556 -0.001028044 0.000807988 0.003036258 -0.004040194 0.001924819 -0.003344375 -0.003724716 0.001471230 -0.001191743 -0.010522616 -0.002241625 0.001285432 0.000457556 -0.006946030 -0.001699900 0.004783172 0.001423236 -0.002468089 0.005210734 0.003268429 0.062847457 0.013700211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -636.962923872819 -636.962952613584 -0.000028740764 -636.962952311225 0.000000302359 -636.962952867137 -0.000000555913 -636.962952875654 -0.000000008517 -636.962952889001 -0.000000013347 -636.962952889647 -0.000000000646 -636.962952889674 -0.000000000028 -636.962952889663 0.000000000011 -636.962952890 9 6.338023118924e+02 -3.152948990485e+03 1.050473927847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.243363 -18.716640 -14.017037 -14.012954 -10.015732 -9.972445 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6.338023118924D+02 PT1773.400S 2018-02-21T21:39:49.000+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 F O N N 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 -0.213133 -0.268227 -0.409761 -0.394804 -0.074723 -0.427503 -0.416391 -0.421625 -0.414059 -0.380632 0.265086 -0.407650 -0.194135 0.252310 0.218243 0.199980 0.199554 0.234716 0.186032 0.211585 0.209189 0.192326 0.198040 0.202352 0.277817 0.288493 0.242467 0.236670 0.188980 0.218805 0.00000 -9.97245 -9.93825 -9.93267 -9.89869 -9.89765 -9.89182 -9.88802 -9.88307 -1.05867 -0.94568 -0.84456 -0.82873 -0.74379 -0.69266 -0.66908 -0.66153 -0.58483 -0.55027 -0.54969 -0.53672 -0.51131 -0.49310 -0.45309 -0.42922 -0.42789 -0.41925 -0.40302 -0.39544 -0.39009 -0.38026 -0.36338 -0.35117 -0.33824 -0.33211 -0.33120 -0.32902 -0.32525 -0.30163 -0.29034 -0.28522 -0.27740 -0.26531 -0.26066 -0.21012 -0.20291 -0.19894 0.01347 0.02555 0.04405 0.08567 0.09461 0.10051 0.10339 0.10770 0.11095 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56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.24336 -18.71664 -14.01704 -14.01295 -10.01573 -9.97245 -9.93825 -9.93267 -9.89869 -9.89765 -9.89182 -9.88802 -9.88307 -1.05867 -0.94568 -0.84456 -0.82873 -0.74379 -0.69266 -0.66908 -0.66153 -0.58483 -0.55027 -0.54969 -0.53672 -0.51131 -0.49310 -0.45309 -0.42922 -0.42789 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13100 0.86142 1.01891 0.93570 1.40285 1.09424 1.40998 0.51081 0.37752 0.51601 1.13250 0.85924 0.96850 0.85772 1.27323 1.00968 1.10443 0.45787 0.23603 0.42353 1.15911 0.83121 0.81748 0.71657 0.97508 0.96999 1.17700 0.18617 0.14152 0.45990 1.15910 0.83128 0.81598 0.70516 0.96804 0.96676 1.19080 0.16508 0.15376 0.45787 1.17438 0.81415 0.73115 0.58543 0.79391 0.89378 0.89139 0.02168 0.05477 0.06647 1.17429 0.81421 0.72118 0.65207 0.90227 0.87344 0.88527 0.17045 0.11193 0.15169 1.17430 0.81421 0.72360 0.63400 0.89980 0.88643 0.87235 0.15985 0.15120 0.10360 1.17431 0.81427 0.72289 0.62202 0.88877 0.88316 0.87869 0.16237 0.15107 0.11095 1.17430 0.81428 0.72249 0.62516 0.89302 0.87624 0.88558 0.15443 0.10794 0.14683 1.17431 0.81428 0.72322 0.62146 0.88238 0.88765 0.88117 0.15093 0.12644 0.11538 1.17449 0.81449 0.79278 0.11496 0.84857 0.86071 0.78432 0.09440 0.05679 0.15359 1.17426 0.81430 0.73362 0.61504 0.79870 0.94133 0.91869 0.03432 0.18602 0.15451 1.17456 0.81415 0.76723 0.58470 0.94699 0.61606 0.95972 0.13375 0.03861 0.15713 0.51486 0.23214 0.51362 0.27081 0.51256 0.28495 0.51308 0.29654 0.51231 0.24157 0.51580 0.30691 0.51462 0.27693 0.51484 0.28196 0.51331 0.28795 0.51325 0.29308 0.51530 0.28370 0.49866 0.21731 0.49488 0.20797 0.49968 0.24386 0.51171 0.25580 0.51396 0.28556 0.51289 0.27055 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 F O N N 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 -0.258445 -0.322727 -0.434043 -0.413820 -0.027114 -0.456795 -0.419350 -0.408501 -0.400264 -0.377220 0.304904 -0.370803 -0.192902 0.252993 0.215575 0.202496 0.190384 0.246117 0.177289 0.208448 0.203203 0.198742 0.193667 0.201003 0.284026 0.297148 0.256459 0.232487 0.200476 0.216566 0.00000 -5.22768184e-01 -7.49894628e-01 7.32442725e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3287 -1.9060 0.1862 2.3309 -75.1401 -85.1406 -77.7708 6.8378 2.4842 0.3074 4.2104 -5.7901 1.5797 6.8378 2.4842 0.3074 8.9279 -13.8033 -8.8387 -9.4949 53.5153 -3.5965 8.9911 1.7990 0.0326 2.0932 -3889.3274 -587.1502 -397.5124 137.1568 -48.4914 -113.8024 -32.3792 -64.0723 -34.4787 -786.6790 -688.0700 -156.3542 -3.4620 -17.1174 -37.7884 0 -636.9629529 4.449E-9 5.54E-5 3.1303355,-4.3048071,1.1744716,5.083726,1.8469181,0.2285395 C01 [X(C9H17F1N2O1)] -0.5227682 -0.7498946 0.0732443 @ 0.000001829 -0.000042992 0.000002771 -0.000016071 -0.000260280 0.000001319 0.000065150 -0.000078625 0.000086481 -0.000066944 -0.000065859 -0.000007219 -0.000062215 -0.000009718 -0.000095764 0.000008787 -0.000011824 0.000084982 -0.000028204 -0.000029847 0.000023007 -0.000007340 0.000036517 0.000023291 -0.000008602 0.000016912 -0.000039793 0.000032358 0.000011846 -0.000004019 0.000034093 0.000351402 -0.000048071 0.000076109 0.000044954 -0.000040206 -0.000030703 0.000020217 0.000051740 -0.000008399 -0.000009414 -0.000013974 -0.000003573 -0.000033828 -0.000007266 0.000007094 -0.000016348 -0.000020054 0.000012469 0.000018506 -0.000021511 0.000005512 0.000018258 -0.000024477 0.000004005 -0.000005737 0.000026214 -0.000000314 -0.000018770 0.000019372 0.000003659 0.000019218 -0.000006353 0.000013494 0.000023309 0.000007032 -0.000011239 -0.000005647 0.000011235 -0.000010298 0.000012636 0.000022770 -0.000037710 -0.000001918 0.000008579 0.000020436 -0.000004916 -0.000009475 0.000004705 0.000008319 -0.000015859 0.000004760 0.000018972 -0.000000898 -0.000004598 0.000011668 -0.000009277 0.000001749 -0.000017010 -0.000004579 171.10750319999994 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30FO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000258705 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H17FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.10750319999994 0 1 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30FO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10678.inp" -scrdir="/scratch/" chk=000258705-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 000258705 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 19 16 14 14 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 18.9984033 15.9949146 14.0030740 14.0030740 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000322 0.000099 0.125536 0.031061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.579065e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.7097940660 164 380 164 51 51 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 30 30 30 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 0 171.10750319999994 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30FO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868325 0.000000 4.997611 2.339178 0.000000 2.919283 2.343721 2.354962 0.000000 6.400682 2.857124 1.480770 3.742821 0.000000 7.155736 4.312365 2.475813 4.790166 1.548951 0.000000 7.343626 3.340780 2.516804 4.472776 1.554339 2.553530 0.000000 7.609634 5.245547 3.109343 5.278503 2.579196 1.550225 2.989805 0.000000 7.774819 4.469287 3.130939 4.979519 2.574701 2.985262 1.545870 2.556843 0.000000 8.421152 5.516931 3.719638 5.821855 3.009226 2.557756 2.555251 1.548495 1.548492 0.000000 4.188299 1.274264 1.389068 1.402595 2.502786 3.764074 3.249497 4.486494 4.051995 4.941100 0.000000 2.431230 2.835230 3.718043 1.461897 4.990176 6.154936 5.597596 6.719583 6.200126 7.182414 2.491077 0.000000 1.477313 3.855158 4.625624 2.483801 5.900340 6.890891 6.766151 7.562003 7.436310 8.253836 3.520970 1.525622 0.000000 6.501961 2.567672 2.082720 3.974116 1.105745 2.187334 2.170551 3.526605 3.509603 3.980475 2.630848 5.029329 5.811449 0.000000 6.753071 4.523116 2.675159 4.740635 2.188630 1.107266 3.514236 2.203094 3.994594 3.524157 3.877862 6.086086 6.587604 2.545815 0.000000 8.134366 4.898977 3.410422 5.732469 2.161290 1.107815 2.817627 2.172995 3.382613 2.822862 4.583808 7.034453 7.768502 2.446852 1.780236 0.000000 8.305247 4.038006 3.444472 5.461772 2.170302 2.828615 1.109696 3.396589 2.181312 2.832783 4.157799 6.534998 7.652935 2.432210 3.833281 2.639773 0.000000 7.064904 2.765387 2.715453 4.154601 2.176287 3.500964 1.104695 3.991934 2.202158 3.522294 2.954779 5.063969 6.339609 2.502348 4.339178 3.815303 1.781185 0.000000 6.858930 5.159180 2.862303 4.711243 2.898108 2.201812 3.430497 1.111698 2.852880 2.181227 4.190294 6.167740 6.976578 3.916164 2.533871 3.100895 4.102660 4.257391 0.000000 8.367697 6.252802 4.095171 6.225488 3.527791 2.185662 3.988659 1.106938 3.518540 2.194954 5.483980 7.679066 8.415542 4.349711 2.536253 2.485682 4.213390 5.034888 1.770793 0.000000 8.622104 5.128586 4.125777 5.790696 3.528891 3.989393 2.186105 3.516815 1.106868 2.191785 4.876490 6.894726 8.223857 4.335512 5.040943 4.207284 2.500971 2.547093 3.857105 4.360413 0.000000 7.029176 4.290179 2.857323 4.328432 2.866399 3.403418 2.182210 2.843983 1.109654 2.184739 3.664097 5.539459 6.807113 3.872095 4.237943 4.070820 3.095428 2.512609 2.690969 3.857045 1.775701 0.000000 9.308646 6.028144 4.434583 6.653609 3.407850 2.834192 2.829930 2.178008 2.180290 1.110049 5.629407 7.985011 9.044616 4.182274 3.844994 2.647197 2.655227 3.845170 3.090638 2.496942 2.501919 3.095263 0.000000 8.897668 6.378046 4.503910 6.412347 4.018906 3.518587 3.517920 2.192288 2.196117 1.107293 5.701745 7.771297 8.864694 5.037822 4.368689 3.831967 3.842714 4.370643 2.491248 2.541023 2.537533 2.510067 1.780236 0.000000 4.869267 3.245434 1.020595 2.527809 2.159755 2.598495 3.111596 2.796088 3.268157 3.594160 2.097155 3.988300 4.804938 2.945224 2.663520 3.675518 4.070899 3.455858 2.216872 3.707114 4.314982 2.792038 4.465705 4.191765 0.000000 2.680794 3.255682 2.551790 1.020722 4.030763 4.797334 4.858421 5.079951 5.125664 5.766026 2.119091 2.133866 2.791208 4.432235 4.639540 5.831862 5.885558 4.723418 4.342582 5.939601 6.004715 4.375968 6.683609 6.239090 2.304593 0.000000 3.395445 2.313890 3.883017 2.070838 4.923675 6.252050 5.393715 6.966556 6.194909 7.302835 2.506124 1.106005 2.163193 4.788076 6.280094 7.009969 6.228164 4.711141 6.569847 7.970086 6.800279 5.670280 7.998895 7.983623 4.400566 2.986994 0.000000 2.668765 3.639435 4.374175 2.121357 5.683825 6.845958 6.096923 7.214259 6.494450 7.547437 3.249047 1.107466 2.158466 5.859682 6.858376 7.765427 7.091073 5.503280 6.572777 8.193390 7.091573 5.705391 8.417341 8.013634 4.512119 2.540757 1.795539 0.000000 2.081123 4.570823 5.635222 3.447137 6.866891 7.930472 7.643328 8.622398 8.346645 9.250077 4.438819 2.193281 1.104965 6.713990 7.651416 8.777131 8.507807 7.113166 8.045901 9.497353 9.069258 7.708143 10.030277 9.858957 5.863316 3.813506 2.542035 2.502438 0.000000 2.080330 3.695365 4.461897 2.739654 5.601599 6.509148 6.639859 7.355646 7.460164 8.169696 3.449082 2.192950 1.103622 5.362104 6.094049 7.314665 7.433079 6.305300 6.870925 8.149229 8.312798 6.961339 8.877907 8.871837 4.726372 3.075847 2.555925 3.095089 1.823637 0.000000 C9H17FN2O 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 0 171.10750319999994 AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30FO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7086501 0.3068810 0.2903400 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= 6328 NPrTT= 31699 LenC2= 5771 LenP2D= 19341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -636.659607476530 -636.585275376721 0.074332099810 -636.851382189375 -0.266106812655 -636.847372787316 0.004009402060 -636.924145767054 -0.076772979739 -636.962366540522 -0.038220773468 -636.962692633693 -0.000326093171 -636.962739028698 -0.000046395005 -636.962746055114 -0.000007026416 -636.962891195577 -0.000145140463 -636.962891192116 0.000000003461 -636.962891389073 -0.000000196957 -636.962891462571 -0.000000073498 -636.962891479493 -0.000000016922 -636.962891479762 -0.000000000269 -636.962891479814 -0.000000000053 -636.962891479806 0.000000000008 -636.962891480 17 6.338025527064e+02 -3.152949064176e+03 1.050473825924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 402653184 MDV= 311014428 LenX= 311014428 LenY= 310987091 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791996. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.20D-15 1.08D-09 XBig12= 1.20D+02 5.31D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.20D-15 1.08D-09 XBig12= 4.70D+01 2.13D+00. 90 vectors produced by pass 2 Test12= 6.20D-15 1.08D-09 XBig12= 1.31D-01 3.62D-02. 90 vectors produced by pass 3 Test12= 6.20D-15 1.08D-09 XBig12= 5.42D-05 8.40D-04. 44 vectors produced by pass 4 Test12= 6.20D-15 1.08D-09 XBig12= 2.38D-09 4.19D-06. 3 vectors produced by pass 5 Test12= 6.20D-15 1.08D-09 XBig12= 9.76D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 407 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.830 -3.592 104.342 -3.665 -2.699 93.494 188.655 -2.569 188.473 -12.310 -19.373 152.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1190.500S 2018-02-21T21:44:58.000+01:00 -24.24337 -18.71664 -14.01704 -14.01296 -10.01573 -9.97245 -9.93825 -9.93267 -9.89869 -9.89763 -9.89181 -9.88801 -9.88307 -1.05868 -0.94568 -0.84456 -0.82873 -0.74378 -0.69266 -0.66909 -0.66153 -0.58483 -0.55027 -0.54969 -0.53672 -0.51131 -0.49309 -0.45309 -0.42921 -0.42788 -0.41925 -0.40302 -0.39544 -0.39009 -0.38026 -0.36338 -0.35117 -0.33823 -0.33212 -0.33121 -0.32902 -0.32525 -0.30164 -0.29035 -0.28522 -0.27740 -0.26531 -0.26066 -0.21012 -0.20291 -0.19894 0.01347 0.02554 0.04405 0.08568 0.09462 0.10051 0.10340 0.10771 0.11096 0.11645 0.12659 0.12981 0.13473 0.15355 0.16002 0.16677 0.17320 0.18238 0.18366 0.18705 0.19052 0.19198 0.20442 0.21046 0.21301 0.22046 0.23083 0.23360 0.24102 0.24983 0.26675 0.27577 0.28932 0.29688 0.30326 0.31280 0.31818 0.33156 0.33426 0.34132 0.35856 0.36237 0.37819 0.38294 0.38824 0.40300 0.40959 0.43431 0.45371 0.46688 0.47349 0.48887 0.50092 0.50585 0.51396 0.53497 0.57779 0.59242 0.63691 0.66715 0.68777 0.69691 0.72250 0.77559 0.78893 0.80484 0.81668 0.83656 0.86675 0.87760 0.90160 0.92906 0.95204 0.95772 0.96896 0.98195 0.98680 1.01638 1.02773 1.04348 1.05115 1.07020 1.10613 1.10875 1.11283 1.12963 1.13453 1.15448 1.17533 1.18584 1.19464 1.22217 1.30140 1.30724 1.37617 1.41407 1.43002 1.52150 1.70439 1.83365 22.38231 22.45018 22.47140 22.59000 22.59726 22.60612 22.66037 22.66882 22.68337 31.47853 31.52146 41.56895 52.93635 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 F O N N 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 -0.258430 -0.322796 -0.434035 -0.414044 -0.026963 -0.456434 -0.419796 -0.408643 -0.399659 -0.377229 0.305010 -0.370651 -0.192954 0.252959 0.215495 0.202366 0.190421 0.246205 0.177273 0.208471 0.203110 0.198595 0.193610 0.200959 0.284030 0.297195 0.256406 0.232479 0.200480 0.216571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O N N C C C C C C C C C -0.258430 -0.322796 -0.150005 -0.116848 0.225996 -0.038573 0.016830 -0.022900 0.002045 0.017340 0.305010 0.118233 0.224098 0.00000 -5.51729998e-01 6.75883064e-01 -2.82126038e-01 1.40830317e+02 -3.59232661e+00 1.04342425e+02 -3.66486193e+00 -2.69910833e+00 9.34943500e+01 -12.7478 -5.8185 -0.0010 -0.0008 -0.0004 20.6222 26.9870 49.9423 58.0274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7030 44.7977 57.7844 72.3960 105.2011 110.8635 180.3597 201.1613 252.2372 265.6725 308.9446 353.9195 366.1275 380.9973 449.7754 462.0050 475.4573 507.4827 546.6792 630.2477 690.2810 714.6150 771.0649 793.1589 825.7027 832.6798 861.4745 863.7739 889.7462 920.8859 956.1299 1006.4350 1010.8247 1028.8535 1046.4748 1055.2284 1087.7441 1096.6833 1112.3475 1139.0933 1154.1776 1173.0822 1194.4815 1218.3907 1244.3299 1255.3379 1258.3441 1274.2827 1303.4573 1323.9419 1330.3950 1334.1866 1347.8146 1353.7436 1361.2724 1368.5850 1376.4015 1437.6807 1453.4601 1457.5267 1458.4743 1458.7104 1464.1805 1470.6647 1477.0176 1504.7309 1622.8174 2948.3483 2964.3079 2969.0820 2974.7314 2981.7091 2991.5556 3020.9581 3023.1927 3026.2737 3028.9059 3036.6403 3043.4174 3057.7626 3061.2332 3102.9330 3549.1042 3560.4636 4.5621 3.8727 5.4620 5.4724 3.4200 3.4963 3.5916 2.5193 2.3890 5.7856 1.6786 1.4316 1.8391 2.2900 3.0252 2.5258 2.1046 2.2657 1.3486 2.6203 3.7247 8.7025 1.5168 3.3661 2.0979 2.4300 2.1788 2.5559 2.3077 1.4293 2.5249 2.8557 2.5522 2.5207 1.4406 1.8183 1.6977 1.9886 1.0428 2.4225 1.7319 1.8142 1.4141 1.4379 1.3447 1.2849 1.2958 1.3298 1.7146 1.4692 1.3560 1.4118 1.4372 1.4552 1.2674 1.3070 1.3429 1.1467 1.2942 1.1157 1.0981 1.1634 1.0958 1.0953 1.1474 2.2612 5.0776 1.0672 1.0625 1.0644 1.0638 1.0620 1.0626 1.0573 1.0877 1.0939 1.0946 1.1006 1.1018 1.0982 1.0985 1.1115 1.0772 1.0770 0.0015 0.0046 0.0107 0.0169 0.0223 0.0253 0.0688 0.0601 0.0896 0.2406 0.0944 0.1057 0.1452 0.1959 0.3606 0.3176 0.2803 0.3438 0.2375 0.6132 1.0457 2.6184 0.5313 1.2477 0.8427 0.9927 0.9527 1.1236 1.0764 0.7142 1.3600 1.7042 1.5364 1.5721 0.9295 1.1929 1.1835 1.4092 0.7602 1.8519 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