Gaussian 09 GINC-KIMIK2110 CBGUSER 000118015 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:18,9,10,14,17,15,16,12,13,8,6,11,7,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:32OO1NN2CCC3C3CCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s1;s1s3s4;s6;s5;s5;s2s4s6;s8;s8;s5;s12;s13;s15s16;s14;s6;s3;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28793.inp" -scrdir="/scratch/" chk=000118015.chk nprocshared=8 mem=21GB #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 000118015 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 16 17 18 6 7 11 5 7 20 7 11 9 10 14 8 11 19 12 13 21 22 23 24 25 26 15 27 16 28 18 17 29 17 30 31 32 1.4327 1.3631 1.2238 1.4513 1.3419 1.0161 1.2907 1.3711 1.5315 1.5307 1.4756 1.4848 1.5071 1.0946 1.3983 1.3983 1.0966 1.0945 1.0973 1.0965 1.0971 1.0964 1.3949 1.0863 1.3949 1.0871 1.2011 1.3949 1.0861 1.3948 1.0861 1.0861 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 7 7 3 3 3 9 9 10 1 1 1 8 8 11 1 1 3 6 6 12 5 5 5 21 21 22 5 5 5 24 24 25 2 2 4 8 8 15 8 8 16 12 12 17 13 13 17 15 15 16 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 7 7 20 20 11 9 10 14 10 14 14 8 11 19 11 19 19 3 4 4 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 4 6 6 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 106.4563 122.7848 118.0192 119.1879 106.215 108.7818 108.4146 109.4465 110.2333 109.8393 110.0928 109.7575 101.5746 108.264 112.8289 112.9981 110.7236 114.2825 116.2416 129.4757 120.2399 120.2434 119.5166 111.2533 113.6279 110.64 107.6205 107.3796 105.9871 111.4485 111.402 111.2791 107.3391 107.8537 107.3082 126.185 124.4265 109.388 120.2339 121.9265 117.8352 120.2467 120.4597 119.2936 120.0077 120.0193 119.9727 119.9959 120.0028 120.0014 119.9993 119.994 120.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 A56 A57 5 14 5 14 14 18 14 18 18 32 18 32 2 2 2 2 -1 -1 -2 -2 180.0288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9564 180.0301 179.9849 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 7 7 7 6 6 7 7 7 20 20 20 5 5 20 20 11 11 7 7 3 3 3 10 10 10 14 14 14 3 3 3 9 9 9 14 14 14 1 1 11 11 19 19 1 1 8 8 19 19 6 6 13 13 6 6 12 12 8 8 27 27 8 8 28 28 12 12 29 29 13 13 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 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 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 7 7 5 5 5 5 5 5 7 7 7 7 7 7 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 11 19 3 4 9 10 14 9 10 14 1 4 1 4 1 3 2 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 2 4 2 4 2 4 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -122.802 -3.1738 113.4389 -178.0168 2.1081 -60.0073 -179.8904 60.0078 121.0403 1.1571 -118.9446 -178.8467 1.0082 0.094 179.9489 0.2225 -179.63 177.3854 -2.3812 -52.4368 69.2095 -171.7108 66.3105 -172.0432 -52.9635 -172.208 -50.5617 68.518 -179.6789 -59.8178 59.8896 61.3495 -178.7894 -59.082 -59.9811 59.8799 179.5873 22.4674 -157.5077 -90.022 90.0029 143.4116 -36.5635 -176.3006 3.471 -58.8749 120.8967 68.8952 -111.3332 -179.9804 0.7982 -0.0051 -179.2265 179.995 -0.0729 0.0197 179.9518 -0.0102 -179.8155 179.2425 -0.5628 -0.0191 179.9619 -179.952 0.029 0.0109 -179.9341 179.8163 -0.1287 0.0037 179.9487 -179.9773 -0.0323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8317 LenP2D= 27318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.43D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00297 0.00374 0.00388 0.00793 0.01443 0.01802 0.02075 0.02131 0.02133 0.02147 0.02156 0.02158 0.02164 0.02166 0.02253 0.02468 0.02907 0.03054 0.03444 0.03758 0.05402 0.05487 0.05520 0.05684 0.05754 0.05797 0.06478 0.07041 0.07431 0.07958 0.08589 0.09102 0.14278 0.15583 0.15878 0.15920 0.15986 0.15992 0.16000 0.16001 0.16005 0.16013 0.16038 0.16064 0.16112 0.18504 0.19197 0.21966 0.21998 0.22058 0.23357 0.23994 0.24743 0.24885 0.26416 0.28079 0.28523 0.29654 0.30629 0.33299 0.33785 0.34028 0.34038 0.34077 0.34134 0.34313 0.34539 0.35060 0.35102 0.35188 0.35263 0.35266 0.35297 0.36108 0.37989 0.39861 0.42091 0.42393 0.44968 0.45904 0.46411 0.46467 0.46755 0.47685 0.48211 0.58078 0.65473 0.91464 1.05743 RFO step: Lambda=-5.66198376D-09. 1 2 3 0.00189141 0.00000206 0.00000000 0.00000121 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 2.82438 2.68037 2.35859 2.83633 2.55868 1.93309 2.51704 2.68334 2.93427 2.93558 2.81218 2.85878 2.99170 2.08552 2.67684 2.67623 2.08745 2.08007 2.08481 2.08145 2.08864 2.08796 2.66737 2.06958 2.66900 2.07170 2.32737 2.67323 2.07066 2.67148 2.07023 2.07042 2.03091 1.82941 2.19347 2.05243 2.02615 1.86150 1.93019 1.85228 1.91579 1.92723 1.92556 1.91145 1.94859 1.78922 1.87727 1.98956 1.94731 1.90272 1.98274 2.05468 2.24575 2.11781 2.07832 2.08597 1.91457 1.92525 1.90817 1.90840 1.90188 1.90537 1.91221 1.94350 1.92079 1.88245 1.89367 1.91019 2.22619 2.16802 1.88892 2.09663 2.09139 2.09508 2.09902 2.09135 2.09273 2.09950 2.08974 2.09394 2.09692 2.09012 2.09614 2.08829 2.09758 2.09731 3.16587 3.11543 3.14485 3.15513 -2.10246 0.03429 2.03891 3.13171 -0.01647 -0.96324 -3.05378 1.16537 2.34501 0.25447 -1.80957 -3.04381 0.10525 -0.06666 3.08241 -0.01266 3.12120 -3.09578 0.03490 -1.05270 1.05051 -3.13728 0.99219 3.09540 -1.09239 3.10763 -1.07235 1.02305 -3.13261 -1.05165 1.06980 1.05810 3.13906 -1.02268 -1.06570 1.01527 3.13671 0.56843 -2.62350 -1.44888 1.64237 2.66970 -0.52223 3.08776 -0.04337 -1.08667 2.06538 1.10175 -2.02938 3.09475 -0.06030 0.00372 3.13185 -3.08820 0.03978 0.00398 3.13196 -0.00761 3.13658 -3.13571 0.00847 -0.00783 3.13694 -3.13580 0.00897 0.00376 -3.13907 -3.14043 -0.00008 0.00395 -3.13641 -3.14083 0.00200 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 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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0.00006 -0.00007 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00016 0.00015 0.00024 -0.00012 -0.00011 -0.00013 -0.00013 -0.00012 0.00001 0.00000 0.00001 0.00006 0.00005 -0.00007 -0.00008 0.00002 0.00002 0.00007 0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00278 0.00262 0.00285 0.00269 0.00273 0.00257 -0.00013 -0.00015 -0.00023 -0.00025 -0.00017 -0.00019 -0.00014 -0.00009 0.00002 0.00007 0.00014 0.00020 -0.00002 0.00003 0.00001 -0.00001 -0.00004 -0.00005 -0.00001 0.00003 -0.00007 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00005 0.00003 0.00000 -0.00001 0.00007 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00010 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 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-0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00006 0.00001 -0.00002 0.00005 0.00007 -0.00001 0.00004 -0.00004 0.00018 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00011 -0.00003 0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00010 -0.00003 -0.00001 0.00008 -0.00006 0.00011 0.00002 0.00000 -0.00001 -0.00011 0.00011 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00006 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00005 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00018 0.00021 0.00032 -0.00023 -0.00011 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 -0.00005 0.00000 -0.00014 0.00002 -0.00012 -0.00007 0.00008 0.00022 0.00021 0.00008 0.00004 0.00009 0.00006 0.00003 0.00008 0.00004 0.00001 0.00006 0.00003 0.00001 0.00001 0.00004 0.00003 0.00002 0.00005 0.00004 0.00003 0.00300 0.00277 0.00304 0.00281 0.00288 0.00265 -0.00028 -0.00026 -0.00037 -0.00036 -0.00030 -0.00028 -0.00013 -0.00011 0.00010 0.00012 0.00014 0.00023 -0.00009 0.00000 0.00000 -0.00006 -0.00002 -0.00008 -0.00001 0.00006 -0.00011 -0.00003 -0.00011 -0.00002 -0.00005 0.00004 0.00011 0.00002 0.00004 -0.00005 2.82456 2.68035 2.35860 2.83631 2.55868 1.93309 2.51706 2.68334 2.93427 2.93558 2.81219 2.85878 2.99158 2.08550 2.67686 2.67619 2.08745 2.08006 2.08479 2.08144 2.08864 2.08796 2.66734 2.06959 2.66902 2.07170 2.32736 2.67323 2.07066 2.67145 2.07022 2.07042 2.03091 1.82938 2.19343 2.05244 2.02617 1.86149 1.93019 1.85227 1.91582 1.92722 1.92556 1.91144 1.94849 1.78920 1.87726 1.98964 1.94725 1.90283 1.98275 2.05468 2.24573 2.11771 2.07842 2.08596 1.91456 1.92524 1.90815 1.90838 1.90188 1.90542 1.91221 1.94348 1.92080 1.88245 1.89368 1.91019 2.22617 2.16800 1.88896 2.09664 2.09144 2.09503 2.09904 2.09135 2.09272 2.09949 2.08976 2.09393 2.09690 2.09013 2.09614 2.08830 2.09758 2.09731 3.16587 3.11545 3.14485 3.15515 -2.10228 0.03450 2.03923 3.13148 -0.01657 -0.96328 -3.05381 1.16534 2.34495 0.25442 -1.80961 -3.04381 0.10511 -0.06664 3.08229 -0.01273 3.12128 -3.09556 0.03511 -1.05262 1.05055 -3.13719 0.99225 3.09542 -1.09232 3.10767 -1.07234 1.02310 -3.13258 -1.05163 1.06980 1.05814 3.13909 -1.02266 -1.06565 1.01531 3.13674 0.57143 -2.62074 -1.44583 1.64519 2.67258 -0.51959 3.08749 -0.04363 -1.08704 2.06503 1.10145 -2.02967 3.09462 -0.06041 0.00382 3.13197 -3.08806 0.04001 0.00389 3.13196 -0.00761 3.13652 -3.13573 0.00840 -0.00785 3.13699 -3.13591 0.00893 0.00365 -3.13909 -3.14048 -0.00003 0.00406 -3.13638 -3.14079 0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.009255 0.001891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.482087e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 16 17 18 6 7 11 5 7 20 7 11 9 10 14 8 11 19 12 13 21 22 23 24 25 26 15 27 16 28 18 17 29 17 30 31 32 1.4946 1.4184 1.2481 1.5009 1.354 1.0229 1.332 1.42 1.5527 1.5534 1.4881 1.5128 1.5831 1.1036 1.4165 1.4162 1.1046 1.1007 1.1032 1.1015 1.1053 1.1049 1.4115 1.0952 1.4124 1.0963 1.2316 1.4146 1.0957 1.4137 1.0955 1.0956 1.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 7 7 3 3 3 9 9 10 1 1 1 8 8 11 1 1 3 6 6 12 5 5 5 21 21 22 5 5 5 24 24 25 2 2 4 8 8 15 8 8 16 12 12 17 13 13 17 15 15 16 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 7 7 20 20 11 9 10 14 10 14 14 8 11 19 11 19 19 3 4 4 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 4 6 6 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 104.8175 125.6766 117.5957 116.0896 106.656 110.5919 106.1278 109.7669 110.422 110.3263 109.5181 111.646 102.5149 107.5595 113.9934 111.5725 109.0177 113.6024 117.7245 128.6718 121.3417 119.0788 119.5172 109.6968 110.3088 109.3304 109.343 108.9696 109.1695 109.5613 111.3543 110.0532 107.8564 108.4993 109.4458 127.5515 124.2182 108.2271 120.1283 119.8278 120.0394 120.265 119.8257 119.9047 120.2925 119.7335 119.9739 120.1446 119.7549 120.1002 119.6501 120.1826 120.1673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 A55 A56 5 14 5 14 18 14 18 32 18 2 2 2 -1 -1 -2 181.3908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5009 180.1866 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 7 7 7 6 6 7 7 7 20 20 20 5 5 20 20 11 11 7 7 3 3 3 10 10 10 14 14 14 3 3 3 9 9 9 14 14 14 1 1 11 11 19 19 1 1 8 8 19 19 6 6 13 13 6 6 12 12 8 8 27 27 8 8 28 28 12 12 29 29 13 13 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 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 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 7 7 5 5 5 5 5 5 7 7 7 7 7 7 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 11 19 3 4 9 10 14 9 10 14 1 4 1 4 1 3 2 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 2 4 2 4 2 4 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 -120.4621 1.9646 116.821 179.434 -0.9435 -55.1895 -174.9686 66.7706 134.3594 14.5803 -103.6804 -174.3975 6.0305 -3.8191 176.6089 -0.7252 178.8317 -177.3754 1.9998 -60.3154 60.1896 -179.7529 56.8481 177.3531 -62.5894 178.0538 -61.4412 58.6163 -179.4853 -60.2549 61.2949 60.6247 179.8552 -58.595 -61.06 58.1705 179.7203 32.5687 -150.3157 -83.0146 94.101 152.9625 -29.9219 176.9159 -2.4851 -62.2615 118.3376 63.1257 -116.2752 177.3163 -3.4549 0.2131 179.442 -176.9409 2.2791 0.2282 179.4482 -0.4358 179.7127 -179.6631 0.4854 -0.4489 179.7332 -179.6684 0.5138 0.2154 -179.8555 -179.9335 -0.0043 0.2263 -179.7028 -179.9564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:18,9,10,14,17,15,16,12,13,8,6,11,7,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:32OO1NN2CCC3C3CCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s1;s1s3s4;s6;s5;s5;s2s4s6;s8;s8;s5;s12;s13;s15s16;s14;s6;s3;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.463958 0.000000 2.272259 4.603265 0.000000 2.253863 2.314929 2.380948 0.000000 3.645683 5.263278 1.451305 2.956882 0.000000 1.432739 2.419549 3.482777 2.350122 4.691957 0.000000 1.363107 3.313589 1.341893 1.290726 2.452763 2.239932 0.000000 2.386562 3.027252 4.455312 3.436024 5.683421 1.484815 3.320714 0.000000 4.222925 5.173960 2.425517 3.063886 1.531526 5.014297 2.978936 6.243965 0.000000 4.662197 6.748325 2.419302 4.433952 1.530746 5.900318 3.707079 6.819797 2.512037 0.000000 2.278250 1.223782 3.452225 1.371114 4.276988 1.507056 2.129389 2.492441 4.358120 5.703858 0.000000 2.722808 3.978010 4.404440 3.886772 5.592602 2.500197 3.546306 1.398256 6.463427 6.564747 3.329167 0.000000 3.665293 3.412890 5.798734 4.524258 7.006131 2.500266 4.602273 1.398285 7.438646 8.186555 3.329067 2.415956 0.000000 4.193232 5.163491 2.389488 3.071975 1.475605 5.021984 2.960403 5.768461 2.461087 2.464256 4.358302 5.506643 7.061989 0.000000 4.100905 4.991713 5.712635 5.195464 6.850158 3.782007 4.919820 2.421827 7.795203 7.750286 4.557232 1.394943 2.789578 6.623805 0.000000 4.779018 4.554115 6.845488 5.688094 8.045679 3.782153 5.727957 2.422004 8.621035 9.164637 4.557147 2.789861 1.394938 7.963804 2.415887 0.000000 4.952781 5.232063 6.809146 5.967910 7.978195 4.281409 5.858397 2.796594 8.777091 8.972919 5.060646 2.416125 2.415922 7.773232 1.394850 1.394786 0.000000 4.929284 5.388495 3.443822 3.635980 2.676680 5.572442 3.770875 6.106740 3.505925 3.510236 4.773571 5.724598 7.330601 1.201075 6.679729 8.098373 7.811768 0.000000 2.057628 2.830464 4.079078 3.033914 5.297601 1.094586 2.923067 2.161660 5.402668 6.453150 2.153321 3.357973 2.714151 5.827376 4.530005 4.075883 4.815558 6.479069 0.000000 2.424185 5.344833 1.016119 3.257640 2.127044 3.820291 2.040365 4.665815 3.180135 2.475401 4.141122 4.484203 6.019848 3.131260 5.729805 6.997282 6.874390 4.161810 4.335392 0.000000 4.219871 5.486927 2.638681 3.474987 2.183079 5.053471 3.196047 6.391509 1.096642 2.823454 4.614818 6.729759 7.545970 3.418544 8.103026 8.792676 9.037087 4.531376 5.238909 3.168625 0.000000 4.122875 4.334656 2.802980 2.480644 2.210725 4.612765 2.851926 5.860608 1.094538 3.488462 3.696528 6.231000 6.947588 2.696235 7.555597 8.156585 8.422485 3.524650 4.993275 3.719035 1.768427 0.000000 5.300080 6.046807 3.380208 4.020385 2.175864 6.081717 4.030015 7.283392 1.097293 2.707762 5.330174 7.449286 8.475970 2.790921 8.750099 9.639165 9.760826 3.672540 6.480856 4.062240 1.767923 1.750327 0.000000 5.656325 7.414553 3.385380 5.125606 2.184689 6.822635 4.590461 7.758178 2.785401 1.096459 6.459461 7.499461 9.114757 2.737461 8.662621 10.093428 9.892291 3.594462 7.386596 3.560388 3.223926 3.764445 2.527712 0.000000 4.752373 7.105417 2.689822 4.836949 2.184608 6.060354 3.978333 6.775921 3.478338 1.097118 6.020866 6.306713 8.171046 2.736258 7.374747 9.020989 8.671090 3.593214 6.704933 2.482139 3.817522 4.355532 3.738509 1.767176 0.000000 4.759680 7.110462 2.688249 4.826745 2.182555 6.049808 3.975597 7.067197 2.764685 1.096434 6.017235 6.921418 8.405018 3.424611 8.150192 9.442690 9.330274 4.539859 6.439034 2.494283 2.631807 3.812693 3.023419 1.772441 1.766805 0.000000 2.412974 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,9,10,14,17,15,16,12,13,8,6,11,7,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:32OO1NN2CCC3C3CCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s1;s1s3s4;s6;s5;s5;s2s4s6;s8;s8;s5;s12;s13;s15s16;s14;s6;s3;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.606620 0.000000 2.320134 4.717901 0.000000 2.354524 2.394655 2.420997 0.000000 3.762273 5.457333 1.500922 3.069164 0.000000 1.494597 2.507273 3.563823 2.434930 4.847784 0.000000 1.418393 3.419976 1.353993 1.331959 2.540966 2.308671 0.000000 2.488061 3.171506 4.558043 3.532876 5.825627 1.512802 3.412683 0.000000 4.420512 5.292511 2.510606 3.120299 1.552747 5.233901 3.089348 6.429128 0.000000 4.708433 6.925249 2.441577 4.533036 1.553442 6.005010 3.757207 6.943043 2.550984 0.000000 2.401167 1.248111 3.539203 1.419960 4.436917 1.583137 2.207850 2.596659 4.485695 5.840717 0.000000 2.899285 4.066793 4.537327 3.933723 5.697844 2.554282 3.647874 1.416525 6.575733 6.715872 3.391376 0.000000 3.744996 3.601425 5.910372 4.660687 7.180373 2.525209 4.709260 1.416199 7.664341 8.321505 3.460197 2.447222 0.000000 4.341432 5.564287 2.445016 3.352003 1.488142 5.236663 3.124361 5.926396 2.496180 2.484448 4.668928 5.533113 7.288096 0.000000 4.287221 5.087123 5.869791 5.256435 6.964340 3.845798 5.041146 2.450734 7.900229 7.931539 4.629129 1.411510 2.822784 6.635734 0.000000 4.901151 4.720409 6.986089 5.818830 8.220779 3.828245 5.855312 2.452881 8.825668 9.330358 4.678273 2.825971 1.412374 8.154674 2.445047 0.000000 5.122702 5.365841 6.973173 6.072382 8.131626 4.347760 5.996474 2.836086 8.933770 9.162842 5.164056 2.451092 2.449221 7.875463 1.414611 1.413685 0.000000 5.125495 5.967516 3.531745 4.033816 2.719530 5.855979 3.998704 6.306236 3.571343 3.542629 5.211848 5.719117 7.626053 1.231590 6.633245 8.330353 7.898039 0.000000 2.108802 2.859080 4.191420 3.138607 5.505935 1.103612 3.014420 2.175830 5.720361 6.581564 2.205210 3.432182 2.679376 6.094471 4.603255 4.076236 4.864504 6.815217 0.000000 2.403282 5.433492 1.022947 3.283617 2.172933 3.852165 2.024341 4.712266 3.336495 2.494090 4.202155 4.592985 6.062107 3.086177 5.867415 7.078329 6.999557 4.110095 4.407925 0.000000 4.504245 5.617943 2.761404 3.554751 2.188020 5.368678 3.358325 6.695666 1.104629 2.762538 4.785346 6.994916 7.878001 3.448643 8.371638 9.122051 9.343967 4.597068 5.659884 3.409071 0.000000 4.206815 4.365926 2.768108 2.418424 2.192953 4.722687 2.839607 5.918922 1.100727 3.510294 3.717159 6.178684 7.066825 2.765243 7.489867 8.235847 8.425633 3.662851 5.217870 3.742571 1.799242 0.000000 5.478812 6.140587 3.459082 4.055272 2.182253 6.277571 4.121494 7.419410 1.103233 2.803428 5.431649 7.479892 8.662063 2.728845 8.757014 9.784220 9.831080 3.603186 6.797053 4.219359 1.797114 1.796169 0.000000 5.719291 7.619913 3.408902 5.242289 2.184526 6.947263 4.653886 7.884329 2.790061 1.101455 6.617118 7.618363 9.265552 2.736659 8.801376 10.259821 10.057339 3.599328 7.547120 3.577950 3.103049 3.807654 2.590059 0.000000 4.756116 7.320858 2.701136 4.961454 2.210247 6.133979 4.022891 6.878531 3.522989 1.105262 6.175977 6.464992 8.279607 2.742581 7.576613 9.174408 8.868911 3.599933 6.778201 2.420948 3.787150 4.371250 3.814216 1.783647 0.000000 4.768942 7.156830 2.690269 4.826321 2.193417 6.102033 3.965863 7.169815 2.782434 1.104903 6.054302 7.108698 8.496333 3.443646 8.383294 9.589160 9.543171 4.577837 6.507174 2.583892 2.534931 3.782502 3.152166 1.790615 1.804309 0.000000 2.577676 4.318535 3.735095 3.559995 4.813410 2.770130 3.079441 2.179269 5.842763 5.756965 3.435087 1.095175 3.439968 4.586149 2.177030 3.921127 3.442872 4.777430 3.768393 3.760108 6.321465 5.569624 6.698333 6.636631 5.446311 6.226697 0.000000 4.080394 3.496346 6.279474 4.869574 7.553064 2.722467 5.022389 2.179880 7.849230 8.719559 3.547285 3.441056 1.096297 7.805974 3.919063 2.177289 3.441517 8.242062 2.459082 6.479124 7.953191 7.199354 8.869975 9.665564 8.786923 8.789866 4.346389 0.000000 4.933410 5.931490 6.207022 5.848072 7.181376 4.725959 5.562095 3.441679 8.252044 8.043193 5.420631 2.174215 3.918527 6.691164 1.095748 3.438864 2.179592 6.540336 5.559233 6.146350 8.800513 7.921779 9.032344 8.857254 7.571075 8.589334 2.503219 5.014809 0.000000 5.860883 5.362979 8.000869 6.726370 9.244329 4.698798 6.832567 3.443164 9.776110 10.372413 5.492863 3.921479 2.175031 9.202126 3.439649 1.095518 2.179925 9.375066 4.770338 8.100915 10.037127 9.141547 10.742225 11.306411 10.240910 10.595828 5.016638 2.502652 4.346779 0.000000 6.188124 6.351690 7.980431 7.113848 9.102818 5.443277 7.046673 3.931706 9.949084 10.102951 6.219000 3.443778 3.442466 8.759032 2.181727 2.180729 1.095621 8.684489 5.940029 7.977676 10.393539 9.444157 10.818016 10.977811 9.750095 10.521174 4.347699 4.346777 2.512884 2.513682 0.000000 5.926572 6.468466 4.538227 4.793233 3.794100 6.525056 4.878860 6.790393 4.567772 4.547900 5.838812 6.072944 8.048305 2.306061 6.805210 8.610210 8.059986 1.074711 7.538377 5.081712 5.622806 4.561231 4.500019 4.507077 4.507379 5.609325 5.175352 8.729947 6.589455 9.636271 8.749544 0.000000 0.8633910 0.2197320 0.2031163 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8264 LenP2D= 26995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.05D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.319677973860 -800.209637214204 0.110040759656 -800.536576626828 -0.326939412624 -800.571782905755 -0.035206278927 -800.691812766079 -0.120029860324 -800.699513938701 -0.007701172622 -800.701810262874 -0.002296324173 -800.702044681327 -0.000234418453 -800.702083614096 -0.000038932769 -800.702086644540 -0.000003030445 -800.702039230370 0.000047414170 -800.702039304810 -0.000000074440 -800.702039539437 -0.000000234626 -800.702039648979 -0.000000109542 -800.702039683705 -0.000000034726 -800.702039684730 -0.000000001025 -800.702039684752 -0.000000000021 -800.702039684826 -0.000000000074 -800.702039685 18 7.982294238167e+02 -4.381715307924e+03 1.525183391050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.87837858e-01 1.33688784e+00 -1.60663088e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 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 0.004240803 0.023915573 -0.045604581 0.021773218 -0.029529270 0.029673953 0.006759309 0.006487712 -0.011042262 -0.032516292 -0.012604356 0.033490986 -0.012530104 -0.006066318 0.012369920 0.016363757 -0.000737468 -0.010692861 -0.019900664 0.020753041 -0.019947961 0.005150629 0.000898499 -0.004382435 -0.013501355 -0.014700913 0.003976800 -0.003240000 0.007899485 -0.005214596 0.002290897 -0.012928302 0.010462463 -0.006479088 0.009819749 0.003345933 0.002373101 -0.010018653 -0.002052979 -0.008802010 -0.015563071 -0.047113477 -0.000427917 0.007646019 0.002030603 0.008181812 -0.005033504 0.001569405 0.011043350 0.007715771 0.003237682 0.004432997 0.019902506 0.050235323 0.003747370 -0.005097570 -0.002785499 0.004765388 0.001702810 -0.003330925 0.000355821 0.000611519 -0.006675608 0.006999464 0.001818979 0.002415587 -0.005250360 0.002305508 0.001377145 -0.001515758 -0.001540318 0.002835132 0.002254238 0.005673568 0.001525995 -0.000807216 -0.004776288 -0.005428592 -0.006202079 -0.000892985 -0.002797507 -0.000836774 -0.006103256 -0.001028457 -0.000982391 0.006290867 0.000941628 0.005550209 -0.003056362 0.000551834 0.005506492 0.003667840 0.001509526 0.001203152 0.001539187 0.006547823 0.050235323 0.013274786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.724795633909 -800.724987257864 -0.000191623955 -800.724987194978 0.000000062886 -800.725048396039 -0.000061201061 -800.725046281258 0.000002114781 -800.725048940431 -0.000002659174 -800.725048888966 0.000000051465 -800.725048958772 -0.000000069806 -800.725048959741 -0.000000000969 -800.725048960045 -0.000000000304 -800.725048960104 -0.000000000059 -800.725048960121 -0.000000000017 -800.725048960 12 7.967849609000e+02 -4.319499677996e+03 1.494989964604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 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 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85922 0.95250 0.91937 0.98243 1.22679 1.19243 0.20621 0.41947 0.39678 1.13255 0.85913 0.98147 0.84244 1.24482 1.02648 1.09782 0.38563 0.28780 0.32204 1.15911 0.83113 0.82014 0.73866 0.97368 1.09198 1.05512 0.11323 0.32298 0.27759 1.15978 0.83027 0.88564 0.76302 1.00282 0.93256 0.99404 0.15074 0.16086 0.21654 1.17443 0.81397 0.74141 0.51129 0.78014 0.91925 0.84245 0.01411 0.02942 0.01925 1.17444 0.81384 0.74132 0.68847 0.81371 0.85097 0.89400 0.04943 0.13820 0.17677 1.17452 0.81418 0.80294 0.19392 0.82048 0.84440 0.83304 0.01495 0.11492 0.14888 1.17438 0.81399 0.75730 0.37710 0.89393 0.89583 0.80453 -0.18803 -0.17512 0.13562 1.17423 0.81430 0.72535 0.71478 0.93294 0.84405 0.93866 0.21576 0.11770 0.21351 1.17425 0.81426 0.72528 0.72133 0.90425 0.90849 0.89848 0.20633 0.18519 0.19578 1.17461 0.81397 0.79371 0.32740 0.84502 0.80112 0.81879 0.13044 0.12160 0.14783 1.17438 0.81403 0.75162 0.55625 0.93961 0.89657 0.77816 0.16443 0.07774 0.20876 1.17439 0.81406 0.75255 0.55645 0.90618 0.91743 0.78889 0.04963 0.19906 0.24091 1.17455 0.81390 0.75913 0.25427 0.80358 0.82401 0.91012 0.16199 0.09899 -0.06877 1.17442 0.81414 0.75590 0.52285 0.90903 0.91683 0.77782 -0.03988 0.16314 0.22829 1.17442 0.81415 0.75604 0.52317 0.93232 0.89655 0.77463 0.13408 0.01569 0.20222 1.17442 0.81417 0.75600 0.53430 0.92453 0.89863 0.77788 0.08249 0.05429 0.22222 1.17454 0.81406 0.74186 0.57107 0.77565 0.83896 0.93458 0.23973 0.23329 0.18680 0.51049 0.22497 0.48821 0.17578 0.50934 0.27916 0.50311 0.20000 0.50908 0.26995 0.50818 0.24632 0.50923 0.26424 0.50867 0.26315 0.51502 0.24632 0.51511 0.24784 0.51587 0.25840 0.51578 0.25598 0.51570 0.25450 0.49856 0.21715 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 O O N N 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 -0.287638 -0.180187 -0.383610 -0.096259 0.154260 -0.341148 0.237766 0.510464 -0.691293 -0.733622 0.025507 -0.361530 -0.399530 0.268223 -0.222543 -0.223259 -0.238948 -0.510536 0.264539 0.336004 0.211499 0.296888 0.220971 0.245498 0.226525 0.228182 0.238668 0.237043 0.225729 0.228249 0.229801 0.284289 0.00000 -9.32759326e-01 1.53039224e+00 -1.34051646e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3708 3.8899 -3.4073 5.6887 -83.3870 -107.8157 -105.1480 -1.7567 4.6354 11.0575 15.3966 -9.0321 -6.3645 -1.7567 4.6354 11.0575 27.0574 32.6893 23.6710 9.7957 5.5126 -7.3523 -19.9802 17.6744 -6.9675 16.7807 -5193.4458 -1146.9724 -584.6247 30.9855 75.9564 61.9713 24.3719 -77.6807 0.9222 -1108.9137 -1077.6913 -266.7793 38.8883 -23.6344 -39.1978 0 -800.725049 4.557E-9 9.492E-6 11.4469894,-6.7151644,-4.731825,-1.3060934,3.4462923,8.2210146 C01 [X(C14H14N2O2)] -0.9327593 1.5303922 -1.3405165 @ -0.000018195 0.000006347 -0.000006174 0.000006528 -0.000006466 0.000003235 -0.000001848 0.000006499 -0.000002477 0.000002598 -0.000005974 0.000019076 0.000012309 -0.000001001 0.000001127 -0.000005756 -0.000042679 0.000036363 -0.000001400 0.000002654 -0.000017503 0.000011885 0.000025123 -0.000019360 -0.000007653 -0.000009929 0.000014721 -0.000004803 -0.000005488 -0.000005050 0.000005761 0.000024367 -0.000027096 -0.000006018 -0.000003297 0.000003124 -0.000006146 -0.000004027 0.000003357 -0.000002874 0.000006230 0.000011372 0.000004423 -0.000005168 0.000010602 -0.000000382 0.000003569 0.000007066 -0.000002025 0.000005460 -0.000011260 -0.000000518 -0.000004065 -0.000007795 0.000002366 0.000006519 0.000003984 -0.000003190 -0.000001119 0.000000691 0.000002642 -0.000003092 -0.000000804 0.000001794 0.000001366 -0.000005461 0.000004487 0.000003011 -0.000005548 0.000002021 -0.000001406 0.000001279 0.000000113 -0.000003365 0.000000734 0.000000306 -0.000001478 0.000002308 0.000005513 -0.000001659 -0.000001307 0.000001720 0.000003623 0.000000816 -0.000000468 0.000000068 -0.000004419 -0.000001174 0.000003953 -0.000000848 -0.000001323 0.000001773 -0.000002415 -0.000000692 -0.000000347 -0.000002336 228.16199999999986 AuxInfo=1/0/N:18,9,10,14,17,15,16,12,13,8,6,11,7,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:32OO1NN2CCC3C3CCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s1;s1s3s4;s6;s5;s5;s2s4s6;s8;s8;s5;s12;s13;s15s16;s14;s6;s3;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000118015 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,9,10,14,17,15,16,12,13,8,6,11,7,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:32OO1NN2CCC3C3CCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s1;s1s3s4;s6;s5;s5;s2s4s6;s8;s8;s5;s12;s13;s15s16;s14;s6;s3;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1804.inp" -scrdir="/scratch/" chk=000118015-Freq.chk nprocshared=8 mem=21GB #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 000118015 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000152 0.000039 0.121128 0.030452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.103127e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1226.9997173463 208 488 208 64 64 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 32 32 32 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 0 228.16199999999986 AuxInfo=1/0/N:18,9,10,14,17,15,16,12,13,8,6,11,7,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:32OO1NN2CCC3C3CCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s1;s1s3s4;s6;s5;s5;s2s4s6;s8;s8;s5;s12;s13;s15s16;s14;s6;s3;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.606620 0.000000 2.320134 4.717901 0.000000 2.354525 2.394655 2.420998 0.000000 3.762273 5.457332 1.500922 3.069164 0.000000 1.494597 2.507273 3.563823 2.434931 4.847784 0.000000 1.418394 3.419975 1.353994 1.331959 2.540966 2.308671 0.000000 2.488061 3.171506 4.558043 3.532877 5.825627 1.512802 3.412683 0.000000 4.420512 5.292510 2.510606 3.120299 1.552747 5.233902 3.089349 6.429129 0.000000 4.708433 6.925248 2.441576 4.533036 1.553442 6.005010 3.757207 6.943043 2.550984 0.000000 2.401168 1.248110 3.539203 1.419960 4.436917 1.583138 2.207850 2.596659 4.485695 5.840716 0.000000 2.899284 4.066793 4.537326 3.933723 5.697843 2.554281 3.647873 1.416525 6.575733 6.715872 3.391377 0.000000 3.744996 3.601425 5.910372 4.660687 7.180372 2.525208 4.709260 1.416199 7.664341 8.321505 3.460197 2.447223 0.000000 4.341432 5.564287 2.445015 3.352003 1.488141 5.236663 3.124361 5.926396 2.496179 2.484447 4.668928 5.533113 7.288096 0.000000 4.287221 5.087124 5.869791 5.256436 6.964339 3.845797 5.041145 2.450733 7.900229 7.931538 4.629129 1.411511 2.822785 6.635734 0.000000 4.901150 4.720409 6.986089 5.818831 8.220779 3.828244 5.855312 2.452881 8.825669 9.330358 4.678273 2.825971 1.412374 8.154674 2.445047 0.000000 5.122702 5.365841 6.973173 6.072383 8.131625 4.347759 5.996473 2.836085 8.933770 9.162842 5.164056 2.451092 2.449221 7.875463 1.414611 1.413685 0.000000 5.125495 5.967515 3.531744 4.033815 2.719529 5.855978 3.998703 6.306236 3.571343 3.542629 5.211847 5.719117 7.626053 1.231590 6.633244 8.330352 7.898038 0.000000 2.108802 2.859079 4.191420 3.138608 5.505934 1.103612 3.014419 2.175831 5.720362 6.581563 2.205210 3.432181 2.679376 6.094471 4.603255 4.076236 4.864504 6.815216 0.000000 2.403282 5.433491 1.022947 3.283617 2.172933 3.852165 2.024340 4.712266 3.336495 2.494091 4.202155 4.592984 6.062107 3.086176 5.867414 7.078329 6.999556 4.110094 4.407925 0.000000 4.504244 5.617942 2.761404 3.554751 2.188020 5.368678 3.358325 6.695666 1.104629 2.762537 4.785346 6.994915 7.878001 3.448642 8.371638 9.122051 9.343966 4.597068 5.659883 3.409071 0.000000 4.206815 4.365926 2.768109 2.418423 2.192954 4.722688 2.839608 5.918923 1.100728 3.510293 3.717159 6.178684 7.066825 2.765243 7.489868 8.235847 8.425634 3.662851 5.217870 3.742571 1.799242 0.000000 5.478812 6.140587 3.459083 4.055271 2.182253 6.277571 4.121494 7.419411 1.103232 2.803428 5.431649 7.479892 8.662063 2.728844 8.757014 9.784220 9.831080 3.603186 6.797053 4.219359 1.797114 1.796169 0.000000 5.719291 7.619912 3.408901 5.242289 2.184526 6.947262 4.653886 7.884329 2.790060 1.101455 6.617117 7.618363 9.265551 2.736658 8.801376 10.259821 10.057339 3.599328 7.547120 3.577950 3.103048 3.807654 2.590058 0.000000 4.756116 7.320858 2.701136 4.961454 2.210248 6.133979 4.022891 6.878531 3.522989 1.105263 6.175978 6.464992 8.279607 2.742581 7.576614 9.174408 8.868911 3.599933 6.778201 2.420948 3.787150 4.371251 3.814215 1.783647 0.000000 4.768942 7.156829 2.690269 4.826320 2.193417 6.102033 3.965863 7.169816 2.782433 1.104903 6.054302 7.108698 8.496333 3.443646 8.383294 9.589160 9.543171 4.577837 6.507174 2.583892 2.534931 3.782502 3.152166 1.790615 1.804309 0.000000 2.577676 4.318535 3.735095 3.559996 4.813410 2.770130 3.079440 2.179269 5.842763 5.756965 3.435088 1.095175 3.439968 4.586149 2.177030 3.921127 3.442872 4.777430 3.768393 3.760108 6.321465 5.569625 6.698334 6.636630 5.446311 6.226697 0.000000 4.080393 3.496346 6.279474 4.869574 7.553063 2.722466 5.022388 2.179879 7.849230 8.719558 3.547285 3.441056 1.096297 7.805974 3.919063 2.177289 3.441518 8.242062 2.459081 6.479123 7.953190 7.199354 8.869975 9.665563 8.786923 8.789866 4.346389 0.000000 4.933410 5.931490 6.207022 5.848072 7.181375 4.725958 5.562095 3.441678 8.252044 8.043193 5.420631 2.174215 3.918526 6.691164 1.095748 3.438864 2.179592 6.540336 5.559232 6.146350 8.800512 7.921779 9.032344 8.857253 7.571075 8.589334 2.503219 5.014808 0.000000 5.860883 5.362979 8.000869 6.726371 9.244329 4.698798 6.832567 3.443165 9.776111 10.372413 5.492864 3.921479 2.175032 9.202126 3.439650 1.095518 2.179925 9.375066 4.770338 8.100915 10.037127 9.141548 10.742226 11.306411 10.240911 10.595828 5.016638 2.502653 4.346779 0.000000 6.188124 6.351690 7.980430 7.113848 9.102817 5.443276 7.046672 3.931705 9.949084 10.102951 6.219000 3.443778 3.442466 8.759032 2.181727 2.180729 1.095620 8.684489 5.940029 7.977675 10.393538 9.444157 10.818016 10.977811 9.750095 10.521174 4.347699 4.346777 2.512884 2.513682 0.000000 5.926573 6.468466 4.538227 4.793233 3.794100 6.525057 4.878860 6.790394 4.567772 4.547899 5.838812 6.072945 8.048305 2.306061 6.805210 8.610211 8.059987 1.074712 7.538377 5.081712 5.622806 4.561231 4.500019 4.507077 4.507379 5.609325 5.175352 8.729947 6.589455 9.636272 8.749544 0.000000 C14H14N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,9,10,14,17,15,16,12,13,8,6,11,7,5,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.2,17.1/rA:32OO1NN2CCC3C3CCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s1;s1s3s4;s6;s5;s5;s2s4s6;s8;s8;s5;s12;s13;s15s16;s14;s6;s3;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8633911 0.2197320 0.2031163 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= 9316 NPrTT= 48006 LenC2= 8264 LenP2D= 26995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.05D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.358071434873 -800.184335125353 0.173736309519 -800.558613639918 -0.374278514564 -800.571625038638 -0.013011398721 -800.709426327816 -0.137801289178 -800.721372507598 -0.011946179782 -800.724506175692 -0.003133668094 -800.724896310881 -0.000390135189 -800.724947362736 -0.000051051855 -800.724954038375 -0.000006675640 -800.724990293914 -0.000036255538 -800.724989522650 0.000000771264 -800.724990764249 -0.000001241599 -800.724990809707 -0.000000045458 -800.724990882714 -0.000000073007 -800.724990887580 -0.000000004866 -800.724990887801 -0.000000000221 -800.724990887842 -0.000000000041 -800.724990887827 0.000000000015 -800.724990888 19 7.967852508454e+02 -4.319500140458e+03 1.494990181378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 2818572288 MDV= 2582182911 LenX= 2582182911 LenY= 2582139206 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811845. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 3.38D+02 6.17D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.21D+02 1.78D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 7.60D-01 9.42D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 2.72D-04 1.12D-03. 71 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 6.25D-08 2.65D-05. 11 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 5.09D-12 2.28D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.06D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.810 -6.945 158.321 11.317 7.499 122.668 351.114 -29.819 313.748 41.756 7.570 250.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1573.800S 2017-08-25T20:37:24.000+02:00 -18.82417 -18.74862 -14.06127 -14.00076 -10.04628 -10.00466 -10.00354 -9.97981 -9.92617 -9.92254 -9.91857 -9.91536 -9.91094 -9.91067 -9.91035 -9.91013 -9.90956 -9.89684 -1.02555 -0.95135 -0.90005 -0.84443 -0.78490 -0.76066 -0.71208 -0.67963 -0.67891 -0.65073 -0.64502 -0.59406 -0.57972 -0.55322 -0.53956 -0.53525 -0.49563 -0.48784 -0.47522 -0.46238 -0.45130 -0.43042 -0.42283 -0.40453 -0.39202 -0.38909 -0.38088 -0.37710 -0.37567 -0.36691 -0.35230 -0.35013 -0.34834 -0.33844 -0.32832 -0.32340 -0.31304 -0.30515 -0.26779 -0.25243 -0.25082 -0.24515 -0.23107 -0.22910 -0.22772 -0.20275 -0.06879 -0.04653 -0.04139 -0.01427 -0.00219 0.01320 0.03828 0.04320 0.07727 0.08963 0.09126 0.09244 0.10284 0.10588 0.10877 0.11816 0.12814 0.12983 0.14026 0.14958 0.15002 0.15306 0.16201 0.16550 0.17043 0.17764 0.17858 0.18619 0.19359 0.20358 0.20616 0.21820 0.22647 0.23640 0.25116 0.25328 0.26462 0.27314 0.27458 0.27562 0.28788 0.29753 0.30368 0.31241 0.31808 0.32126 0.32963 0.33664 0.33818 0.34385 0.34680 0.35987 0.36310 0.36842 0.37812 0.38225 0.38968 0.39731 0.40059 0.41343 0.41793 0.42232 0.43120 0.44593 0.44829 0.45477 0.46053 0.47415 0.48632 0.49473 0.52252 0.53379 0.54492 0.55449 0.56740 0.57860 0.60028 0.60592 0.62120 0.63289 0.66011 0.67448 0.69826 0.71207 0.71634 0.72698 0.74569 0.77186 0.77511 0.80390 0.80967 0.83714 0.85743 0.86628 0.87967 0.89938 0.90892 0.91766 0.93752 0.94607 0.94903 0.95605 0.98144 0.99950 1.03597 1.03946 1.04986 1.06739 1.08528 1.09658 1.12476 1.13543 1.16243 1.17314 1.21389 1.24183 1.26226 1.27503 1.30316 1.33052 1.33692 1.42819 1.48121 1.50734 1.68165 1.75581 22.29365 22.37335 22.40079 22.46864 22.52955 22.55255 22.56168 22.60284 22.61185 22.63591 22.65585 22.67927 22.75418 22.77306 31.49652 31.52525 41.51998 41.54293 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 O O N N 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 -0.287793 -0.180181 -0.383789 -0.096393 0.154252 -0.340931 0.238174 0.510463 -0.691280 -0.733514 0.025478 -0.361432 -0.399576 0.268307 -0.222530 -0.223252 -0.238922 -0.510679 0.264475 0.336008 0.211502 0.296913 0.220956 0.245463 0.226498 0.228153 0.238568 0.237006 0.225712 0.228236 0.229792 0.284318 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 O O N N C C C C C C C C C C C C C C -0.287793 -0.180181 -0.047780 -0.096393 0.154252 -0.076457 0.238174 0.510463 0.038090 -0.033400 0.025478 -0.122864 -0.162569 0.268307 0.003182 0.004984 -0.009131 -0.226362 0.00000 -9.82734958e-01 1.27609407e+00 -1.55391845e+00 2.20809998e+02 -6.94479475e+00 1.58320726e+02 1.13167809e+01 7.49921284e+00 1.22667934e+02 -15.3636 -7.7706 -6.8280 0.0006 0.0007 0.0008 2.1836 24.7332 36.0982 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3571 24.6574 36.0752 67.7404 88.5427 119.5489 157.8578 162.8947 182.1803 223.0394 228.9492 232.4465 264.3175 273.7548 299.4323 355.1703 390.6078 401.2130 430.3496 454.9069 500.7567 524.1797 526.8367 570.5884 586.4010 613.5502 641.5403 641.7657 670.9226 671.9980 689.1376 700.6441 722.3537 735.4224 758.3559 832.1608 840.0998 848.7522 908.8602 912.2726 930.5170 937.3309 945.2747 969.4216 974.8706 989.4883 995.9152 1019.1131 1027.4582 1084.9852 1104.1130 1161.5884 1173.5926 1178.3127 1188.0514 1192.5187 1212.0288 1214.4707 1234.6157 1281.5798 1331.5815 1379.2092 1387.2055 1396.2783 1440.2174 1455.4507 1463.1186 1476.1129 1484.2654 1484.6155 1497.6085 1595.9567 1600.4739 1614.5812 1701.2769 2139.0864 2989.1964 2996.3320 3050.9941 3085.8815 3097.8739 3114.7207 3121.6451 3125.6750 3131.4450 3143.5130 3153.8112 3167.5528 3427.4287 3538.3283 3.7998 5.5588 4.3668 5.5831 6.6653 5.4272 5.4161 3.1739 4.0173 1.0669 4.4760 4.3839 3.0350 1.3609 3.3172 2.7273 3.9126 2.8133 4.5940 4.7073 4.2240 1.2451 4.8736 5.6041 5.6673 6.4700 1.8625 2.5172 1.3692 4.5825 9.2637 1.8725 3.2115 6.3111 2.4231 4.1481 4.2677 1.2779 2.6469 2.4008 2.2407 2.8426 1.9437 2.8361 1.3965 5.9332 1.3336 1.3367 2.1297 1.6049 5.4113 3.3013 1.0612 1.6555 1.1257 2.1171 2.2266 2.3740 2.9639 1.7571 1.2849 1.1874 7.5563 1.2000 2.1795 1.0558 1.0807 1.0534 2.1617 1.4076 1.1538 6.1864 11.5482 6.1960 12.0694 6.0028 1.0361 1.0355 1.0857 1.1012 1.1003 1.0989 1.1012 1.0850 1.0879 1.0922 1.0963 1.1016 1.1602 1.0769 0.0004 0.0020 0.0033 0.0151 0.0308 0.0457 0.0795 0.0496 0.0786 0.0313 0.1382 0.1396 0.1249 0.0601 0.1752 0.2027 0.3517 0.2668 0.5013 0.5739 0.6241 0.2016 0.7970 1.0750 1.1482 1.4350 0.4517 0.6108 0.3631 1.2192 2.5921 0.5416 0.9873 2.0111 0.8210 1.6924 1.7746 0.5424 1.2882 1.1772 1.1431 1.4714 1.0233 1.5703 0.7820 3.4226 0.7793 0.8180 1.3246 1.1131 3.8867 2.6245 0.8612 1.3543 0.9361 1.7739 1.9272 2.0630 2.6618 1.7004 1.3423 1.3308 8.5673 1.3784 2.6635 1.3177 1.3631 1.3524 2.8058 1.8279 1.5247 9.2839 17.4285 9.5166 20.5820 16.1829 5.4544 5.4774 5.9543 6.1786 6.2215 6.2812 6.3227 6.2453 6.2853 6.3591 6.4247 6.5123 8.0303 7.9437 0.5004 0.8157 0.6233 1.1200 3.1521 2.3018 0.8788 1.4341 0.3027 0.0660 0.1071 5.5912 0.5990 0.3960 0.0820 2.9974 0.1850 0.6334 1.2153 1.9039 11.1899 94.3270 4.8200 12.0861 20.6655 0.4704 44.2061 25.2084 46.6573 32.4175 28.6789 33.3598 39.9700 16.1359 18.5576 25.8901 12.9869 0.4281 12.2290 7.0063 2.9842 91.5876 25.2749 10.9829 0.2104 1.2735 0.0429 3.6632 2.9029 7.4208 334.9678 69.1439 0.5917 27.5159 3.5902 19.6794 30.6328 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