Gaussian 09 GINC-KIMIK2026 CBGUSER 000241175 EM64L-G09RevD.01 19-Jan-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 218.1439999999999 0 1 AuxInfo=1/0/N:6,7,8,13,14,11,16,17,10,12,15,9,5,4,1,2,3/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s5;s9;s10;s11;s12;s12;s4;s13s15;s14s15;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9333.inp" -scrdir="/scratch/" chk=000241175.chk nprocshared=4 mem=7GB #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 000241175 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 9 4 4 15 6 7 8 9 18 19 20 21 22 23 24 25 26 10 11 27 12 28 13 14 16 29 17 30 16 17 31 32 1.2125 1.2205 1.2202 1.4789 1.5349 1.5339 1.5351 1.5488 1.0965 1.0972 1.0944 1.098 1.0973 1.0938 1.0968 1.0971 1.0946 1.4952 1.3381 1.0895 1.4734 1.1012 1.406 1.407 1.3939 1.0907 1.3931 1.0915 1.4034 1.4042 1.096 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 7 7 8 5 5 5 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 1 1 5 9 9 11 10 10 12 11 11 13 12 12 16 12 12 17 4 4 16 13 13 15 14 14 15 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 15 15 7 8 9 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 10 10 11 27 27 12 28 28 13 14 14 16 29 29 17 30 30 16 17 17 15 31 31 15 32 32 124.8126 117.5708 117.6165 109.9855 111.1455 108.6927 110.0662 108.7116 108.1753 111.5822 110.7118 112.5515 106.9238 107.8103 106.9808 111.3467 111.4617 111.7237 106.1946 107.9374 107.9263 111.5617 110.7566 112.5568 106.912 107.7495 107.0231 122.0294 120.9396 117.0307 120.7287 116.6068 122.6609 123.7897 120.7344 115.4725 120.7345 119.2484 120.0144 120.1953 119.9197 119.8832 120.1886 119.9928 119.8177 119.3905 119.4066 121.2029 119.1989 121.018 119.7831 119.1975 121.025 119.7774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 1 1 5 5 9 9 27 27 10 10 28 28 11 11 14 14 11 11 13 13 12 12 29 29 12 12 30 30 4 4 17 17 4 4 16 16 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 16 17 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 10 1 10 1 10 11 27 11 27 12 28 12 28 13 14 13 14 16 29 16 29 17 30 17 30 15 31 15 31 15 32 15 32 13 31 13 31 14 32 14 32 0.1609 -179.9 -179.8978 0.0413 -61.745 57.2179 176.894 176.1065 -64.9306 54.7455 57.164 176.1269 -64.197 176.7153 58.3299 -62.5104 -60.4985 -178.8839 60.2758 57.8179 -60.5676 178.5921 -177.2504 63.7853 -55.9794 60.648 -58.3164 -178.081 -57.998 -176.9624 63.273 -122.7571 57.4182 -3.0512 177.1241 116.4523 -63.3725 7.2242 -172.1084 -172.949 7.7183 -179.5076 -0.2131 -0.2164 179.0782 -49.5688 131.0322 131.1028 -48.2962 -179.5729 -0.0644 -0.1785 179.33 179.9157 -0.4413 0.5123 -179.8446 -0.2238 179.8348 -179.7325 0.3261 -0.4334 179.6819 179.923 0.0383 -179.7592 0.183 0.3029 -179.755 -179.9116 -0.0254 0.0264 179.9125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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= 8778 NPrTT= 44953 LenC2= 7462 LenP2D= 24420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.22D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00304 0.00313 0.00365 0.00510 0.00648 0.00864 0.01628 0.01735 0.01925 0.01946 0.02057 0.02062 0.02090 0.02101 0.02117 0.02125 0.02225 0.02939 0.03547 0.04727 0.05306 0.05320 0.05352 0.05514 0.05572 0.05649 0.05652 0.05861 0.09216 0.14869 0.15069 0.15765 0.15909 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16018 0.16026 0.16058 0.16075 0.16148 0.17645 0.20228 0.21998 0.22141 0.22738 0.23357 0.24124 0.24984 0.25001 0.25083 0.25775 0.26262 0.28040 0.28968 0.29069 0.29280 0.32594 0.33609 0.33773 0.33922 0.33993 0.34002 0.34021 0.34055 0.34107 0.34122 0.34147 0.34368 0.34422 0.34515 0.34659 0.34778 0.35067 0.36744 0.40999 0.41761 0.44568 0.45004 0.45805 0.47324 0.57799 0.73424 0.95211 0.98091 RFO step: Lambda=-2.51589290D-07. 1 2 0.00072648 0.00000046 0.00000025 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 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 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 2.39713 2.44246 2.44167 2.80020 2.94562 2.92117 2.94619 2.92719 2.08813 2.08942 2.08839 2.08533 2.08550 2.08926 2.08813 2.08944 2.08842 2.82898 2.58726 2.07086 2.77398 2.07894 2.69882 2.69617 2.65105 2.06798 2.65624 2.07068 2.67374 2.66795 2.06548 2.06528 2.16522 2.05848 2.05948 1.91306 1.91491 1.90459 1.91348 1.91571 1.90201 1.93863 1.90656 1.96519 1.88547 1.88726 1.87815 1.93958 1.93894 1.91835 1.87062 1.89776 1.89721 1.93812 1.90723 1.96464 1.88580 1.88703 1.87848 2.12476 2.10331 2.05512 2.10915 2.05544 2.11859 2.22278 2.02202 2.03838 2.14949 2.06856 2.06513 2.11325 2.09401 2.07593 2.11881 2.07768 2.08670 2.07678 2.07906 2.12734 2.07390 2.12834 2.08094 2.06795 2.12954 2.08570 0.00114 -3.14081 -3.13987 0.00137 -1.04142 1.03665 3.12220 3.13973 -1.06539 1.02016 1.05697 3.13504 -1.06260 3.13155 1.05045 -1.05004 -1.04873 -3.12983 1.05286 1.03996 -1.04114 3.14155 -3.14122 1.06337 -1.02271 1.04018 -1.03842 -3.12449 -1.05688 -3.13548 1.06163 -2.10507 1.03746 -0.00832 3.13421 2.08737 -1.05329 0.00550 -3.13793 -3.13702 0.00273 3.13818 -0.00187 -0.00151 -3.14156 0.00275 -3.13764 -3.14040 0.00239 -3.14065 0.00021 -0.00026 3.14060 3.14024 -0.00086 -0.00021 -3.14131 0.00050 -3.14130 -3.14037 0.00102 0.00041 -3.14106 3.14151 0.00003 3.14093 -0.00045 -0.00029 3.14151 -3.14139 0.00009 -0.00016 3.14132 0.00001 -0.00014 -0.00013 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00006 -0.00012 0.00003 -0.00001 0.00004 -0.00004 0.00002 0.00000 0.00003 0.00003 0.00001 0.00003 -0.00002 0.00002 0.00002 0.00015 -0.00009 -0.00006 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00009 -0.00006 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00004 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00025 -0.00025 -0.00009 -0.00004 -0.00005 -0.00010 0.00018 0.00003 0.00001 0.00002 0.00003 0.00004 0.00000 0.00003 0.00000 0.00003 0.00025 -0.00019 0.00005 -0.00001 0.00007 -0.00013 0.00006 0.00001 0.00006 -0.00002 0.00000 0.00005 0.00007 0.00004 0.00003 0.00024 -0.00011 -0.00012 0.00004 0.00011 -0.00003 -0.00001 -0.00009 -0.00002 0.00002 0.00009 0.00008 -0.00008 -0.00006 -0.00006 0.00004 0.00006 0.00005 -0.00008 -0.00003 -0.00005 -0.00002 0.00005 0.00009 -0.00005 -0.00005 -0.00003 -0.00001 0.00014 -0.00013 -0.00002 -0.00005 0.00007 -0.00006 0.00022 -0.00016 -0.00009 0.00004 0.00005 -0.00006 -0.00001 0.00007 -0.00005 0.00007 -0.00001 0.00006 0.00013 -0.00019 0.00015 -0.00009 -0.00005 0.00011 -0.00011 0.00000 0.00037 0.00045 -0.00028 -0.00020 -0.00007 -0.00010 -0.00006 -0.00015 -0.00018 -0.00014 -0.00017 -0.00021 -0.00017 -0.00027 -0.00024 -0.00025 -0.00012 -0.00009 -0.00010 -0.00020 -0.00017 -0.00018 -0.00035 -0.00031 -0.00037 -0.00046 -0.00043 -0.00048 -0.00034 -0.00030 -0.00035 0.00140 0.00067 0.00137 0.00065 0.00130 0.00057 0.00022 0.00015 0.00093 0.00087 0.00023 0.00024 0.00030 0.00031 -0.00084 -0.00096 -0.00085 -0.00097 0.00007 0.00033 0.00019 0.00045 -0.00009 -0.00005 -0.00021 -0.00017 -0.00005 0.00000 -0.00030 -0.00025 0.00008 0.00007 0.00004 0.00003 -0.00001 -0.00006 -0.00009 -0.00014 -0.00001 0.00000 0.00007 0.00008 0.00005 0.00000 0.00001 0.00019 0.00000 0.00004 0.00008 -0.00015 0.00000 -0.00001 0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00004 -0.00003 0.00001 0.00008 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00008 0.00002 -0.00002 -0.00013 0.00001 0.00001 0.00034 -0.00023 -0.00011 0.00002 -0.00003 0.00011 0.00007 0.00002 -0.00019 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00004 0.00008 -0.00007 -0.00009 0.00005 0.00000 0.00004 0.00005 0.00000 -0.00010 -0.00004 0.00007 0.00001 -0.00004 0.00021 -0.00016 0.00005 0.00001 -0.00006 0.00015 -0.00008 -0.00007 0.00011 -0.00019 0.00008 -0.00006 0.00012 -0.00005 0.00002 0.00001 -0.00003 -0.00012 -0.00015 0.00027 -0.00012 0.00001 0.00010 -0.00019 0.00014 0.00006 -0.00015 -0.00004 0.00015 0.00026 0.00080 0.00078 0.00079 0.00072 0.00070 0.00071 0.00091 0.00088 0.00090 0.00083 0.00077 0.00082 0.00085 0.00078 0.00084 0.00067 0.00060 0.00066 0.00032 0.00033 0.00038 0.00027 0.00028 0.00033 0.00032 0.00034 0.00039 -0.00008 -0.00031 0.00002 -0.00020 0.00001 -0.00022 -0.00022 -0.00015 0.00001 0.00007 0.00025 0.00021 0.00018 0.00015 -0.00033 -0.00052 -0.00030 -0.00048 0.00008 0.00019 0.00027 0.00038 -0.00006 0.00002 -0.00024 -0.00016 -0.00014 -0.00001 -0.00025 -0.00012 0.00008 0.00010 0.00000 0.00002 0.00009 -0.00005 -0.00002 -0.00015 -0.00005 -0.00007 0.00006 0.00004 -0.00009 -0.00025 -0.00024 0.00010 -0.00004 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00006 0.00006 0.00006 -0.00002 0.00005 0.00000 0.00006 0.00021 -0.00022 0.00007 0.00008 0.00009 -0.00010 0.00003 0.00000 0.00006 0.00005 0.00002 0.00004 -0.00006 0.00006 0.00005 0.00057 -0.00034 -0.00023 0.00006 0.00007 0.00009 0.00007 -0.00008 -0.00021 0.00001 0.00006 0.00005 -0.00008 -0.00003 -0.00002 0.00012 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 0.00004 0.00005 -0.00001 -0.00009 0.00002 -0.00002 -0.00005 0.00035 -0.00030 0.00003 -0.00004 0.00001 0.00009 0.00014 -0.00024 0.00002 -0.00015 0.00013 -0.00012 0.00011 0.00001 -0.00003 0.00007 -0.00004 -0.00006 -0.00002 0.00008 0.00003 -0.00008 0.00005 -0.00009 0.00003 0.00006 0.00022 0.00041 -0.00013 0.00005 0.00074 0.00068 0.00073 0.00057 0.00051 0.00057 0.00073 0.00068 0.00073 0.00056 0.00053 0.00057 0.00073 0.00070 0.00074 0.00046 0.00043 0.00047 -0.00003 0.00002 0.00002 -0.00020 -0.00014 -0.00014 -0.00002 0.00004 0.00004 0.00132 0.00036 0.00140 0.00044 0.00130 0.00035 0.00000 0.00000 0.00094 0.00094 0.00048 0.00045 0.00048 0.00045 -0.00117 -0.00148 -0.00114 -0.00146 0.00015 0.00052 0.00046 0.00083 -0.00015 -0.00003 -0.00045 -0.00032 -0.00019 -0.00001 -0.00055 -0.00036 0.00016 0.00017 0.00003 0.00004 0.00008 -0.00010 -0.00011 -0.00029 -0.00006 -0.00007 0.00013 0.00012 2.39704 2.44221 2.44143 2.80030 2.94558 2.92116 2.94617 2.92722 2.08816 2.08942 2.08845 2.08538 2.08556 2.08924 2.08818 2.08943 2.08848 2.82919 2.58704 2.07092 2.77406 2.07903 2.69873 2.69619 2.65106 2.06803 2.65630 2.07070 2.67377 2.66788 2.06554 2.06532 2.16579 2.05814 2.05925 1.91312 1.91498 1.90467 1.91355 1.91564 1.90180 1.93863 1.90662 1.96524 1.88539 1.88723 1.87814 1.93970 1.93893 1.91831 1.87058 1.89773 1.89721 1.93816 1.90729 1.96463 1.88571 1.88705 1.87846 2.12471 2.10365 2.05483 2.10918 2.05540 2.11861 2.22288 2.02216 2.03814 2.14951 2.06841 2.06527 2.11313 2.09412 2.07594 2.11878 2.07775 2.08666 2.07673 2.07904 2.12742 2.07393 2.12826 2.08100 2.06786 2.12957 2.08575 0.00136 -3.14040 -3.14000 0.00142 -1.04068 1.03733 3.12293 3.14030 -1.06487 1.02073 1.05770 3.13572 -1.06187 3.13211 1.05098 -1.04947 -1.04800 -3.12914 1.05360 1.04042 -1.04071 -3.14116 -3.14126 1.06339 -1.02269 1.03999 -1.03856 -3.12463 -1.05689 -3.13544 1.06167 -2.10375 1.03782 -0.00692 3.13466 2.08867 -1.05294 0.00549 -3.13793 -3.13609 0.00367 3.13866 -0.00141 -0.00104 -3.14111 0.00158 -3.13912 -3.14154 0.00094 -3.14050 0.00073 0.00021 3.14143 3.14009 -0.00089 -0.00066 3.14155 0.00031 -3.14131 -3.14092 0.00065 0.00057 -3.14089 3.14154 0.00008 3.14101 -0.00055 -0.00041 3.14121 -3.14145 0.00002 -0.00003 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000029 0.004459 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.190110e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 9 4 4 15 6 7 8 9 18 19 20 21 22 23 24 25 26 10 11 27 12 28 13 14 16 29 17 30 16 17 31 32 1.2685 1.2925 1.2921 1.4818 1.5588 1.5458 1.5591 1.549 1.105 1.1057 1.1051 1.1035 1.1036 1.1056 1.105 1.1057 1.1051 1.497 1.3691 1.0959 1.4679 1.1001 1.4282 1.4267 1.4029 1.0943 1.4056 1.0958 1.4149 1.4118 1.093 1.0929 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 6 6 6 7 7 8 5 5 5 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 1 1 5 9 9 11 10 10 12 11 11 13 12 12 16 12 12 17 4 4 16 13 13 15 14 14 15 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 15 15 7 8 9 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 10 10 11 27 27 12 28 28 13 14 14 16 29 29 17 30 30 16 17 17 15 31 31 15 32 32 124.0579 117.9424 117.9996 109.6102 109.7162 109.1247 109.6344 109.7622 108.9771 111.0751 109.2378 112.597 108.0295 108.1319 107.6101 111.1295 111.0928 109.9136 107.1787 108.7337 108.7024 111.046 109.2764 112.5658 108.0486 108.1186 107.6291 121.7396 120.5105 117.7498 120.8453 117.7681 121.3865 127.3561 115.8532 116.7906 123.1568 118.5198 118.3234 121.0802 119.9778 118.942 121.3987 119.0421 119.5592 118.991 119.1214 121.8876 118.8255 121.9451 119.2294 118.4846 122.0137 119.5017 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 1 1 5 5 9 9 27 27 10 10 28 28 11 11 14 14 11 11 13 13 12 12 29 29 12 12 30 30 4 4 17 17 4 4 16 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 16 17 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 10 1 10 1 10 11 27 11 27 12 28 12 28 13 14 13 14 16 29 16 29 17 30 17 30 15 31 15 31 15 32 15 32 13 31 13 31 14 32 14 0.0651 -179.9552 -179.9014 0.0783 -59.6689 59.3958 178.889 179.8932 -61.0421 58.4511 60.5598 179.6244 -60.8824 179.4247 60.1862 -60.1631 -60.0877 -179.3262 60.3245 59.5853 -59.6532 -180.0025 -179.9788 60.9263 -58.5969 59.598 -59.4969 -179.0201 -60.5548 -179.6496 60.8272 -120.6116 59.4421 -0.4765 179.5773 119.5974 -60.3489 0.3149 -179.7903 -179.7382 0.1566 179.8044 -0.107 -0.0867 -179.9981 0.1577 -179.7735 -179.9317 0.1372 -179.946 0.012 -0.0147 179.9433 179.9224 -0.0492 -0.0121 180.0163 0.0287 -179.9834 -179.9297 0.0582 0.0237 -179.9695 179.9951 0.002 179.9623 -0.0259 -0.0168 179.995 -179.9882 0.0051 -0.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:6,7,8,13,14,11,16,17,10,12,15,9,5,4,1,2,3/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s5;s9;s10;s11;s12;s12;s4;s13s15;s14s15;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.193054 0.000000 9.149250 2.163136 0.000000 8.542045 1.220520 1.220241 0.000000 2.420987 9.506702 9.865244 9.079657 0.000000 3.462793 9.236056 9.922284 8.996394 1.534893 0.000000 2.718211 10.939013 11.214433 10.469364 1.533931 2.513611 0.000000 3.413591 9.551968 9.839417 9.109716 1.535107 2.532272 2.515026 0.000000 1.212532 8.598831 8.753431 8.047685 1.548842 2.505718 2.505235 2.497750 0.000000 2.360080 7.118868 7.328192 6.584924 2.596029 3.033493 3.892366 3.080379 1.495175 0.000000 2.807883 6.397992 6.392424 5.737811 3.832375 4.238946 4.964494 4.354085 2.463900 1.338132 0.000000 4.279793 4.949040 4.949841 4.264544 5.073519 5.268383 6.334503 5.389936 3.851499 2.480798 1.473366 0.000000 5.173564 4.128608 4.724394 3.764009 5.492990 5.302357 6.865923 5.814331 4.532719 3.094321 2.503008 1.406006 0.000000 5.084106 4.724133 4.129361 3.764032 6.163720 6.551092 7.348794 6.331550 4.853773 3.602184 2.485233 1.407042 2.436348 0.000000 7.063655 2.312497 2.312819 1.478883 7.659297 7.640664 9.022114 7.757291 6.582805 5.132463 4.258937 2.785663 2.412658 2.412699 0.000000 6.526871 2.736153 3.574782 2.488718 6.831591 6.591347 8.235077 7.029480 5.902082 4.438986 3.779716 2.427140 1.393854 2.810907 1.403396 0.000000 6.455171 3.575585 2.737697 2.489630 7.381588 7.634130 8.641565 7.461109 6.151538 4.806432 3.767346 2.427297 2.810917 1.393091 1.404224 2.446073 0.000000 3.441378 9.354244 10.077933 9.132422 2.190058 1.096501 2.791052 3.494641 2.738102 3.317423 4.305477 5.367952 5.374554 6.686792 7.768778 6.683369 7.781118 0.000000 4.371216 10.071309 10.850474 9.898003 2.179702 1.097243 2.741932 2.827039 3.473291 4.071058 5.313433 6.303402 6.257257 7.583542 8.582737 7.492275 8.632996 1.762588 0.000000 3.925851 8.311126 9.115655 8.144465 2.200474 1.094411 3.486300 2.773606 2.809017 2.759630 3.930933 4.704092 4.529496 6.025340 6.847658 5.737001 6.981136 1.770351 1.761559 0.000000 2.624941 11.288428 11.360044 10.713814 2.187422 3.480664 1.098028 2.779549 2.739916 4.176391 5.123712 6.532749 7.255872 7.380164 9.255592 8.613553 8.716959 3.786816 3.773222 4.351027 0.000000 2.700296 11.115678 11.425110 10.660715 2.188329 2.761971 1.097327 3.482623 2.763814 4.166908 5.076393 6.480946 6.991333 7.531281 9.202532 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6.415743 5.447929 3.895871 2.543271 1.467929 0.000000 5.282019 4.177076 4.804699 3.777509 5.530898 5.576060 6.963041 5.590128 4.575546 3.081642 2.547088 1.428156 0.000000 5.085194 4.800032 4.181710 3.776150 6.358192 6.715001 7.491649 6.726690 4.967353 3.790012 2.488050 1.426749 2.451271 0.000000 7.122899 2.379319 2.379683 1.481803 7.828779 7.913046 9.179735 7.929494 6.686840 5.258914 4.289442 2.822368 2.425690 2.421134 0.000000 6.631314 2.774853 3.654151 2.495984 6.921829 6.896015 8.364302 6.912306 5.973386 4.482081 3.826257 2.465011 1.402876 2.829813 1.414882 0.000000 6.478378 3.652308 2.777008 2.495033 7.607944 7.856046 8.816240 7.870544 6.284882 5.003722 3.791745 2.470031 2.837231 1.405623 1.411816 2.470941 0.000000 3.497019 9.856328 10.373172 9.480761 2.211208 1.104989 2.791462 3.521976 2.791214 3.428231 4.510742 5.613004 5.894210 6.774005 8.100551 7.192995 7.938850 0.000000 4.431270 10.426630 11.219492 10.209458 2.188140 1.105672 2.761359 2.785307 3.492102 4.108199 5.420756 6.462139 6.487878 7.773610 8.863699 7.771999 8.884957 1.788797 0.000000 3.967938 8.663978 9.477907 8.452905 2.230436 1.105127 3.520404 2.815122 2.816767 2.794514 4.029202 4.864830 4.773029 6.209850 7.130055 6.026005 7.229486 1.789516 1.784143 0.000000 2.703640 11.403482 11.596184 10.841400 2.199341 3.510418 1.103506 2.792260 2.784446 4.209145 5.166363 6.586146 7.249311 7.562342 9.371653 8.643380 8.913270 3.808721 3.781884 4.390509 0.000000 2.710066 11.390988 11.583120 10.828984 2.198949 2.791892 1.103600 3.510767 2.784478 4.204863 5.160990 6.578149 7.240364 7.553349 9.360365 8.632886 8.902619 2.591201 3.123138 3.821527 1.776242 0.000000 3.863204 11.864566 12.330445 11.453285 2.185427 2.774601 1.105589 2.776604 3.495687 4.769973 5.969225 7.306168 7.713450 8.454655 10.011295 9.100523 9.745023 3.134015 2.538120 3.793512 1.795473 1.795198 0.000000 3.481510 9.889253 10.405894 9.512699 2.211107 3.521690 2.791186 1.104989 2.788120 3.438000 4.522307 5.632681 5.918432 6.795073 8.129566 7.221265 7.964783 4.386035 3.799976 3.838917 2.590701 3.808019 3.135618 0.000000 4.425008 10.442613 11.235398 10.224850 2.188916 2.785007 2.763532 1.105683 3.490949 4.112162 5.425601 6.470852 6.498909 7.783239 8.877410 7.785277 8.897113 3.800509 2.563056 3.149112 3.124668 3.784191 2.542049 1.789022 0.000000 3.958055 8.684183 9.496746 8.471880 2.230329 2.815893 3.520702 1.105143 2.813241 2.799245 4.034247 4.875681 4.788484 6.220785 7.147225 6.043860 7.243764 3.839172 3.151660 2.630200 3.821421 4.390271 3.795578 1.789377 1.784381 0.000000 3.359305 6.950750 7.592451 6.609867 2.758154 2.892675 4.263702 2.903326 2.229488 1.095850 2.153640 2.839976 2.833890 4.240369 5.220644 4.196818 5.261411 3.452201 3.787068 2.267628 4.684809 4.679186 4.916630 3.468561 3.794295 2.280335 0.000000 2.453031 7.176516 6.835221 6.315892 4.168522 4.834033 5.036710 4.836779 2.633018 2.097233 1.100130 2.195651 3.503807 2.658918 4.860948 4.660447 4.063295 4.832910 5.907405 4.717759 5.036332 5.032731 6.076532 4.838342 5.909724 4.718438 3.092246 0.000000 5.183957 4.823594 5.768033 4.650514 4.944728 4.863138 6.451278 4.877041 4.261112 2.803143 2.791985 2.190662 1.094327 3.448109 3.415267 2.156724 3.931528 5.311220 5.679078 3.969767 6.826769 6.818676 7.087568 5.334442 5.689706 3.986227 2.188831 3.874420 0.000000 4.803781 5.772150 4.841640 4.659013 6.460366 6.952881 7.413468 6.962318 4.964024 4.048892 2.680187 2.180407 3.443379 1.095755 3.416969 3.925550 2.167050 6.915782 8.039224 6.606755 7.389154 7.381119 8.442061 6.933080 8.047200 6.614744 4.729275 2.379835 4.354522 0.000000 7.457233 2.424820 3.971585 2.688671 7.454135 7.299410 8.952407 7.316649 6.677327 5.183401 4.730174 3.466290 2.187541 3.922355 2.169531 1.093007 3.448688 7.665790 8.077483 6.337604 9.290102 9.279356 9.597668 7.695474 8.091661 6.357056 4.696333 5.642680 2.510946 5.018106 0.000000 7.213202 3.976000 2.433139 2.693118 8.542672 8.834629 9.678642 8.849263 7.157096 5.958422 4.677719 3.470248 3.929749 2.190650 2.169635 3.451029 1.092897 8.859284 9.883401 8.251406 9.722529 9.711447 10.645270 8.885609 9.895919 8.265510 6.298815 4.760970 5.023948 2.525691 4.333163 0.000000 1.4908737 0.1481875 0.1390232 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= 193 193 193 193 193 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 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= 8778 NPrTT= 44953 LenC2= 7403 LenP2D= 24168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -783.220680993870 -782.673411005281 0.547269988589 -781.047621758200 1.625789247081 -783.522121324249 -2.474499566049 -783.642214148634 -0.120092824385 -783.678796790654 -0.036582642020 -783.686757380378 -0.007960589724 -783.687155363324 -0.000397982946 -783.687528205607 -0.000372842283 -783.687579195478 -0.000050989871 -783.687588848528 -0.000009653050 -783.687592662079 -0.000003813551 -783.687596955096 -0.000004293017 -783.687611404346 -0.000014449250 -783.687611350349 0.000000053997 -783.687611619163 -0.000000268814 -783.687611633970 -0.000000014806 -783.687611669800 -0.000000035831 -783.687611677256 -0.000000007455 -783.687611677544 -0.000000000288 -783.687611677575 -0.000000000031 -783.687611677561 0.000000000013 -783.687611678 22 7.810320106842e+02 -4.042144662254e+03 1.370262156460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60149543e+00 -5.19069570e-01 -1.27680224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017388585 0.072436062 0.021287342 0.026440549 -0.085771584 0.035171935 0.056235231 0.066089871 -0.042393304 -0.067385815 0.016041709 0.006126289 -0.001607500 0.006328847 0.002571288 -0.000442053 -0.005416443 0.003004362 -0.002408414 0.005269236 0.000975315 -0.000512307 -0.002274930 -0.006307424 0.011928987 -0.062749435 -0.018036320 -0.020678708 -0.012255888 -0.002931141 0.021830111 0.013385485 0.005358259 -0.013031522 0.003881015 0.001591688 -0.002396222 -0.006896194 0.000670598 0.000672033 0.007016413 0.000206225 -0.009828062 0.002421648 0.000674385 0.008811997 -0.012211083 0.003427031 0.012510857 0.006853373 -0.006145401 0.000155749 0.002456456 0.005552770 -0.004680944 -0.003221267 -0.002242032 0.006388606 -0.003368091 -0.001075992 0.000198397 0.003019501 -0.002808205 0.000455912 0.000825029 0.004716378 -0.003873902 -0.006724564 -0.002096238 -0.000354402 0.005106530 -0.002782380 -0.004538389 -0.004237121 0.000459280 0.006205793 -0.002981736 -0.001622541 0.005253451 -0.003415802 -0.000998401 -0.005470076 -0.000478153 -0.003498833 -0.001826154 -0.000828831 0.001617200 -0.001199857 0.001884449 -0.000531774 0.000695125 0.001814440 -0.000732541 -0.000159888 -0.001998940 0.000792182 0.085771584 0.019534758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -783.712244778721 -783.712340223632 -0.000095444911 -783.712337419602 0.000002804030 -783.712341237882 -0.000003818280 -783.712333641638 0.000007596244 -783.712331155703 0.000002485935 -783.712333881429 -0.000002725727 -783.712333873972 0.000000007457 -783.712333950565 -0.000000076593 -783.712333961035 -0.000000010470 -783.712333961547 -0.000000000512 -783.712333961566 -0.000000000019 -783.712333961581 -0.000000000015 -783.712333962 13 7.799374250667e+02 -4.007034552015e+03 1.353421267493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.00396 0.02183 0.99948 1.10124 0.74799 -0.39799 0.01624 -0.12459 -0.88543 -0.14048 0.14149 -0.00659 -0.23304 -0.00785 0.22922 -0.38267 -0.01527 -0.02170 -0.23148 2.04864 0.47802 0.61810 1.36395 -2.22271 -0.02343 0.31450 -0.72431 0.43266 -0.00172 0.26706 -0.00460 0.06764 0.08687 -1.12505 -0.25741 -0.97340 -0.53155 -0.16520 0.55756 0.02417 0.29049 -0.83477 -0.62834 -2.16825 0.89746 -0.42398 -0.55601 -0.00556 -0.09964 -0.40333 -0.00261 0.73819 -0.00007 0.61236 -1.68325 -1.95302 -0.00241 -0.19897 1.44394 0.75540 -1.28408 0.27976 -2.73975 0.88466 -0.11202 0.06913 0.16942 -0.07537 0.05338 0.08096 0.14491 -0.06827 -0.02069 -0.00032 0.02287 -0.00859 0.00197 -0.00178 0.05174 -0.06601 -0.06371 0.02063 0.00226 0.00116 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 O 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13255 0.85915 0.97737 0.86582 1.33984 1.06828 0.95462 0.44085 0.21822 0.35411 1.13277 0.85882 0.99164 0.93089 1.33838 0.90745 1.03883 0.43431 0.20323 0.37083 1.13277 0.85882 0.99170 0.93140 1.17735 1.06849 1.03857 0.34703 0.28938 0.37020 1.15967 0.83047 0.89480 0.64516 1.00250 0.94403 0.96179 0.17120 0.05025 0.31273 1.17438 0.81394 0.72492 0.51740 0.86246 0.85951 0.84716 0.04581 0.00547 -0.00611 1.17427 0.81429 0.72507 0.70556 0.92227 0.89263 0.88405 0.20992 0.20200 0.16770 1.17425 0.81428 0.72453 0.70612 0.86069 0.91403 0.93140 0.15538 0.17325 0.24967 1.17427 0.81429 0.72508 0.70560 0.92231 0.90265 0.87386 0.21031 0.21637 0.15311 1.17467 0.81374 0.78957 0.38832 0.92682 0.86341 0.65555 0.05079 0.00486 0.18638 1.17439 0.81387 0.75528 0.53836 0.91290 0.93867 0.75491 0.02728 0.09409 0.24916 1.17443 0.81386 0.75788 0.58681 0.91636 0.96960 0.70770 -0.00499 0.18015 0.21215 1.17440 0.81389 0.76159 0.43288 0.92003 0.91991 0.75040 -0.12565 -0.36867 0.20679 1.17437 0.81399 0.75125 0.57632 0.93073 0.92882 0.75371 0.10012 0.09376 0.23351 1.17440 0.81400 0.75364 0.57358 0.91922 0.94161 0.74670 0.06215 0.14528 0.23867 1.17441 0.81397 0.76961 0.37100 0.77962 0.95137 0.83693 -0.07576 -0.21812 0.22126 1.17438 0.81400 0.75411 0.57075 0.92145 0.95368 0.73971 0.08300 0.14417 0.21454 1.17438 0.81400 0.75351 0.58310 0.94930 0.92779 0.73801 0.12681 0.09704 0.21075 0.50998 0.25941 0.50898 0.26974 0.51314 0.27788 0.50933 0.26193 0.50935 0.26245 0.51079 0.28779 0.50998 0.25921 0.50895 0.26971 0.51311 0.27735 0.51674 0.26313 0.50808 0.21391 0.51594 0.24563 0.51319 0.23489 0.50619 0.20570 0.50607 0.20394 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.210804 -0.207138 -0.205695 0.027404 0.155053 -0.697768 -0.703585 -0.697839 0.145894 -0.258918 -0.313950 0.514413 -0.356574 -0.369253 0.375705 -0.369780 -0.374685 0.230612 0.221281 0.208974 0.228739 0.228201 0.201422 0.230818 0.221334 0.209542 0.220128 0.278013 0.238435 0.251923 0.288110 0.289988 0.00000 -1.72253138e+00 -6.84403811e-01 -5.90572649e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3782 -1.7396 -0.1501 4.7136 -134.5215 -99.3726 -101.4205 16.8034 0.7481 0.3532 -22.7500 12.3990 10.3510 16.8034 0.7481 0.3532 -210.6331 13.0739 7.2952 29.7134 -14.1662 -0.8115 15.5509 4.8715 2.4135 0.3092 -9938.5913 -811.2161 -283.9322 230.1778 -36.4922 3.5766 -13.9607 -45.8884 -20.0939 -1664.8905 -1425.2273 -194.6384 -11.8791 -8.9445 -41.5955 0 -783.712334 6.066E-9 5.115E-5 -16.9140536,9.2183331,7.6957205,12.4929268,0.5562195,0.2625979 C01 [X(C13H15N1O3)] -1.7225314 -0.6844038 -0.0590573 @ -0.000051621 -0.000000573 0.000033411 -0.000135793 0.000101243 -0.000013280 -0.000149234 -0.000041385 -0.000027700 0.000281664 -0.000055993 0.000057337 -0.000003840 -0.000018268 0.000097804 -0.000029264 0.000000310 -0.000025752 0.000013101 -0.000012981 -0.000015015 0.000011915 0.000011175 0.000005275 -0.000003480 0.000074114 -0.000152365 0.000116007 0.000041107 0.000016070 -0.000094144 -0.000126751 -0.000007753 0.000048231 -0.000061311 0.000010246 -0.000031545 0.000027772 0.000023541 -0.000045213 0.000019513 -0.000039241 -0.000018457 0.000041258 -0.000011850 -0.000006516 0.000009784 0.000010665 0.000049142 -0.000017606 -0.000004704 -0.000007458 0.000006682 0.000012928 0.000003433 0.000000327 0.000014974 0.000015613 -0.000007171 0.000012439 -0.000012362 0.000011622 -0.000014914 -0.000000332 0.000018544 0.000013549 0.000010316 0.000003804 0.000003287 -0.000008640 0.000001907 -0.000013472 0.000000897 0.000001594 0.000001145 0.000022553 -0.000014262 0.000009204 0.000008134 -0.000030573 0.000014781 0.000014522 0.000038020 0.000023693 -0.000014107 -0.000022197 -0.000024347 0.000004429 0.000012809 -0.000010712 -0.000000261 -0.000022729 0.000003119 0.000012311 0.000010216 -0.000002365 218.1439999999999 AuxInfo=1/0/N:6,7,8,13,14,11,16,17,10,12,15,9,5,4,1,2,3/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s5;s9;s10;s11;s12;s12;s4;s13s15;s14s15;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000241175 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:6,7,8,13,14,11,16,17,10,12,15,9,5,4,1,2,3/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s5;s9;s10;s11;s12;s12;s4;s13s15;s14s15;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10083.inp" -scrdir="/scratch/" chk=000241175-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241175 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000280 0.000053 0.029257 0.010558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.901270e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.9635235998 200 468 200 62 62 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 0 218.1439999999999 AuxInfo=1/0/N:6,7,8,13,14,11,16,17,10,12,15,9,5,4,1,2,3/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s5;s9;s10;s11;s12;s12;s4;s13s15;s14s15;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.327432 0.000000 9.229807 2.282654 0.000000 8.602764 1.292492 1.292079 0.000000 2.464921 9.690460 10.156615 9.268157 0.000000 3.519558 9.593069 10.253976 9.291057 1.558754 0.000000 2.764684 11.139095 11.458666 10.642522 1.545819 2.537057 0.000000 3.510682 9.611850 10.272400 9.309156 1.559058 2.549525 2.537683 0.000000 1.268505 8.736452 8.938204 8.160398 1.549001 2.532041 2.531440 2.529965 0.000000 2.403838 7.250557 7.561334 6.719341 2.607668 3.088647 3.923263 3.094415 1.497033 0.000000 2.844231 6.486871 6.470311 5.771173 3.874467 4.361570 5.024704 4.367963 2.493463 1.369119 0.000000 4.308698 5.038952 5.043401 4.304166 5.150926 5.436824 6.415744 5.447930 3.895871 2.543272 1.467930 0.000000 5.282019 4.177076 4.804699 3.777509 5.530898 5.576060 6.963041 5.590128 4.575545 3.081642 2.547088 1.428156 0.000000 5.085194 4.800032 4.181710 3.776150 6.358193 6.715001 7.491650 6.726691 4.967353 3.790013 2.488050 1.426749 2.451271 0.000000 7.122899 2.379319 2.379684 1.481803 7.828778 7.913045 9.179734 7.929494 6.686839 5.258914 4.289442 2.822367 2.425690 2.421133 0.000000 6.631314 2.774852 3.654151 2.495984 6.921829 6.896015 8.364302 6.912306 5.973386 4.482082 3.826258 2.465011 1.402876 2.829813 1.414882 0.000000 6.478378 3.652309 2.777009 2.495033 7.607944 7.856046 8.816240 7.870544 6.284882 5.003723 3.791745 2.470031 2.837231 1.405623 1.411816 2.470941 0.000000 3.497018 9.856328 10.373173 9.480761 2.211207 1.104989 2.791462 3.521976 2.791214 3.428231 4.510742 5.613005 5.894210 6.774005 8.100551 7.192995 7.938850 0.000000 4.431269 10.426630 11.219493 10.209458 2.188139 1.105672 2.761359 2.785306 3.492102 4.108199 5.420756 6.462139 6.487878 7.773610 8.863698 7.771999 8.884956 1.788797 0.000000 3.967938 8.663978 9.477907 8.452906 2.230435 1.105127 3.520404 2.815122 2.816767 2.794514 4.029202 4.864831 4.773029 6.209850 7.130055 6.026006 7.229486 1.789516 1.784142 0.000000 2.703640 11.403481 11.596185 10.841399 2.199341 3.510418 1.103506 2.792259 2.784446 4.209145 5.166362 6.586146 7.249311 7.562343 9.371653 8.643380 8.913270 3.808720 3.781883 4.390509 0.000000 2.710065 11.390988 11.583120 10.828983 2.198949 2.791892 1.103601 3.510767 2.784478 4.204863 5.160989 6.578149 7.240364 7.553349 9.360365 8.632886 8.902619 2.591200 3.123137 3.821526 1.776242 0.000000 3.863203 11.864566 12.330445 11.453285 2.185427 2.774601 1.105588 2.776604 3.495687 4.769973 5.969224 7.306168 7.713450 8.454655 10.011295 9.100523 9.745023 3.134014 2.538120 3.793512 1.795473 1.795197 0.000000 3.481509 9.889253 10.405894 9.512698 2.211108 3.521690 2.791186 1.104989 2.788119 3.438000 4.522306 5.632681 5.918431 6.795073 8.129565 7.221265 7.964783 4.386035 3.799976 3.838917 2.590700 3.808020 3.135619 0.000000 4.425007 10.442612 11.235398 10.224849 2.188916 2.785007 2.763532 1.105683 3.490948 4.112162 5.425601 6.470852 6.498909 7.783239 8.877410 7.785277 8.897112 3.800509 2.563056 3.149112 3.124668 3.784191 2.542049 1.789022 0.000000 3.958055 8.684182 9.496746 8.471880 2.230330 2.815893 3.520702 1.105143 2.813241 2.799245 4.034247 4.875681 4.788484 6.220785 7.147224 6.043860 7.243764 3.839172 3.151660 2.630201 3.821421 4.390271 3.795579 1.789377 1.784381 0.000000 3.359305 6.950751 7.592452 6.609867 2.758153 2.892675 4.263701 2.903326 2.229488 1.095850 2.153640 2.839977 2.833890 4.240370 5.220644 4.196819 5.261412 3.452201 3.787068 2.267628 4.684808 4.679186 4.916629 3.468560 3.794294 2.280334 0.000000 2.453032 7.176515 6.835221 6.315892 4.168522 4.834033 5.036710 4.836779 2.633018 2.097233 1.100130 2.195651 3.503807 2.658918 4.860947 4.660447 4.063294 4.832910 5.907405 4.717759 5.036332 5.032732 6.076532 4.838341 5.909724 4.718438 3.092246 0.000000 5.183957 4.823594 5.768034 4.650513 4.944727 4.863137 6.451278 4.877042 4.261112 2.803143 2.791985 2.190662 1.094327 3.448109 3.415266 2.156724 3.931528 5.311219 5.679078 3.969768 6.826769 6.818675 7.087568 5.334442 5.689706 3.986226 2.188832 3.874419 0.000000 4.803781 5.772150 4.841641 4.659013 6.460366 6.952880 7.413468 6.962318 4.964024 4.048892 2.680187 2.180406 3.443379 1.095755 3.416970 3.925551 2.167049 6.915782 8.039223 6.606755 7.389154 7.381119 8.442061 6.933080 8.047199 6.614744 4.729275 2.379834 4.354522 0.000000 7.457233 2.424820 3.971586 2.688670 7.454134 7.299409 8.952407 7.316649 6.677327 5.183401 4.730174 3.466289 2.187541 3.922354 2.169530 1.093006 3.448688 7.665790 8.077483 6.337604 9.290102 9.279356 9.597667 7.695474 8.091661 6.357055 4.696333 5.642679 2.510946 5.018106 0.000000 7.213202 3.976001 2.433139 2.693119 8.542672 8.834630 9.678642 8.849263 7.157096 5.958423 4.677719 3.470248 3.929750 2.190650 2.169636 3.451029 1.092897 8.859284 9.883402 8.251407 9.722529 9.711447 10.645269 8.885609 9.895919 8.265510 6.298816 4.760969 5.023948 2.525691 4.333163 0.000000 C13H15NO3 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 0 218.1439999999999 AuxInfo=1/0/N:6,7,8,13,14,11,16,17,10,12,15,9,5,4,1,2,3/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:32O1O1O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s5;s9;s10;s11;s12;s12;s4;s13s15;s14s15;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4908737 0.1481874 0.1390232 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= 8778 NPrTT= 44953 LenC2= 7403 LenP2D= 24168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -783.233159270358 -783.279411499405 -0.046252229047 -781.018507546322 2.260903953083 -783.503301224884 -2.484793678563 -783.541370273203 -0.038069048319 -783.578542583560 -0.037172310357 -783.692612933270 -0.114070349709 -783.705112094189 -0.012499160920 -783.710060131053 -0.004948036864 -783.712330997529 -0.002270866476 -783.712405950317 -0.000074952788 -783.712423426779 -0.000017476462 -783.712340364630 0.000083062149 -783.712293593153 0.000046771476 -783.712343339720 -0.000049746567 -783.712346712900 -0.000003373179 -783.712346756292 -0.000000043392 -783.712346777555 -0.000000021264 -783.712346811040 -0.000000033485 -783.712346812202 -0.000000001161 -783.712346812508 -0.000000000306 -783.712346812503 0.000000000005 -783.712346813 22 7.799373163654e+02 -4.007034210939e+03 1.353421024162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084782. 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= 20100 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= 8.64D-15 1.01D-09 XBig12= 1.26D+03 3.19D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.64D-15 1.01D-09 XBig12= 6.04D+02 5.31D+00. 96 vectors produced by pass 2 Test12= 8.64D-15 1.01D-09 XBig12= 1.37D+00 1.16D-01. 96 vectors produced by pass 3 Test12= 8.64D-15 1.01D-09 XBig12= 1.07D-03 4.81D-03. 64 vectors produced by pass 4 Test12= 8.64D-15 1.01D-09 XBig12= 1.53D-07 4.38D-05. 14 vectors produced by pass 5 Test12= 8.64D-15 1.01D-09 XBig12= 2.89D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 8.64D-15 1.01D-09 XBig12= 7.87D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.046 3.552 158.032 0.178 -0.140 86.117 629.757 10.148 392.619 0.698 -0.637 130.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1744.500S 2018-01-19T16:32:45.000+01:00 -18.80617 -18.80616 -18.76194 -14.21700 -9.99497 -9.98798 -9.96141 -9.95065 -9.95019 -9.94800 -9.94689 -9.94496 -9.93451 -9.93358 -9.90218 -9.90215 -9.88527 -1.11497 -0.95970 -0.95568 -0.83166 -0.77369 -0.75494 -0.72434 -0.72009 -0.66211 -0.63352 -0.62345 -0.59889 -0.59257 -0.55586 -0.53016 -0.50385 -0.48533 -0.47468 -0.46408 -0.45511 -0.43620 -0.43273 -0.42362 -0.41562 -0.40754 -0.40563 -0.38194 -0.37589 -0.37342 -0.36627 -0.35654 -0.34395 -0.33832 -0.33526 -0.32831 -0.31936 -0.30418 -0.29771 -0.29705 -0.27637 -0.26722 -0.26278 -0.24425 -0.24069 -0.20987 -0.15224 -0.11437 -0.07707 -0.04781 0.00735 0.04421 0.05574 0.07663 0.08370 0.09598 0.09809 0.10368 0.10454 0.11424 0.12983 0.13281 0.13644 0.14463 0.14727 0.15503 0.15616 0.15906 0.16510 0.16637 0.17702 0.18289 0.19371 0.20656 0.21750 0.22469 0.22621 0.23629 0.24679 0.25326 0.26559 0.26587 0.27439 0.27755 0.28549 0.29034 0.29303 0.30645 0.30771 0.31262 0.31887 0.32921 0.32964 0.33820 0.35409 0.35433 0.35545 0.36114 0.36845 0.37845 0.37876 0.38598 0.38683 0.39730 0.41345 0.43798 0.44540 0.45138 0.46097 0.46200 0.48924 0.50304 0.50889 0.51868 0.52115 0.53914 0.55006 0.55393 0.55882 0.56665 0.60191 0.62801 0.63130 0.64872 0.66916 0.67574 0.69233 0.70114 0.72829 0.74700 0.76720 0.80807 0.82471 0.84447 0.85753 0.86687 0.88108 0.89826 0.91850 0.93552 0.94483 0.96098 0.97355 1.01557 1.02550 1.03813 1.05679 1.07633 1.08908 1.10988 1.12322 1.13385 1.13750 1.16326 1.18550 1.19816 1.24464 1.27778 1.30614 1.31350 1.34300 1.36348 1.41897 1.48246 1.53472 1.66835 1.73501 22.26273 22.43806 22.48938 22.53497 22.55216 22.57535 22.61045 22.62884 22.63651 22.68335 22.69251 22.73004 22.75804 31.33613 41.44231 41.53334 41.54719 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.210786 -0.207134 -0.205694 0.027407 0.155158 -0.697759 -0.703577 -0.697855 0.145775 -0.258957 -0.313940 0.514364 -0.356533 -0.369291 0.375739 -0.369811 -0.374679 0.230612 0.221276 0.208974 0.228743 0.228186 0.201415 0.230817 0.221340 0.209530 0.220164 0.278024 0.238431 0.251940 0.288123 0.289998 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 O O O N C C C C C C C C C C C C C -0.210786 -0.207134 -0.205694 0.027407 0.155158 -0.036896 -0.045233 -0.036168 0.145775 -0.038793 -0.035916 0.514364 -0.118101 -0.117351 0.375739 -0.081688 -0.084681 0.00000 1.73168051e+00 -6.63396437e-01 6.77977866e-04 3.29046136e+02 3.55246823e+00 1.58031878e+02 1.78154584e-01 -1.40481024e-01 8.61173760e+01 -0.0011 -0.0009 -0.0008 4.2881 5.1994 11.3087 25.4061 34.7077 56.5744 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 25.3227 34.5588 56.5715 58.4046 67.4088 108.1377 161.5322 164.5984 165.2818 188.7406 226.0198 233.2934 248.7636 278.4522 310.4822 321.6529 341.4000 367.7329 372.7739 411.2391 432.7187 490.3195 491.7948 525.5409 560.2585 626.2379 632.5923 660.2560 698.0943 747.4259 752.0517 789.2843 832.6182 845.3996 857.9231 895.0939 901.4770 927.4000 935.8220 947.5665 989.4172 997.0649 1002.9748 1007.7113 1007.9072 1021.3603 1075.9199 1094.5001 1111.4032 1183.5765 1199.1674 1213.5835 1218.6212 1223.3996 1253.4208 1293.6151 1311.8994 1321.7267 1362.8835 1375.6413 1380.6163 1402.8560 1404.6141 1421.7308 1454.9964 1461.5218 1463.5380 1475.4556 1481.3904 1482.4483 1492.5780 1547.5825 1585.5792 1606.5830 1642.3542 2977.0901 2978.6872 2989.3305 3072.0757 3074.9598 3078.5967 3081.8752 3087.5324 3097.2144 3098.8971 3136.6755 3144.4953 3155.0047 3183.8658 3186.2279 4.5452 3.5162 5.1688 7.2809 6.7042 3.2580 1.9092 5.1801 1.6064 6.3137 1.1307 1.1157 3.6168 2.1494 3.1555 4.0669 3.2639 2.3132 4.7888 2.8519 4.1051 3.0216 5.7247 4.5051 3.8247 6.9079 6.8299 4.5083 3.8565 7.1230 4.6580 5.6320 3.4312 1.2734 1.6475 3.5128 1.9034 1.6986 1.5856 1.2074 1.3126 1.3674 3.0255 1.3940 1.5764 1.2627 2.4797 3.1169 1.3430 1.4585 2.8460 2.1305 3.0060 2.5241 2.5417 1.6749 1.7625 1.4930 7.3005 1.1782 1.1981 6.4878 1.2349 3.7093 1.0487 1.0516 1.0491 1.0504 1.0552 2.4257 1.0849 8.8252 7.4641 6.1382 5.8705 1.0345 1.0349 1.0362 1.0997 1.0992 1.1009 1.0999 1.0994 1.0993 1.0897 1.0902 1.0908 1.0891 1.0947 1.0959 0.0017 0.0025 0.0097 0.0146 0.0179 0.0224 0.0294 0.0827 0.0259 0.1325 0.0340 0.0358 0.1319 0.0982 0.1792 0.2479 0.2241 0.1843 0.3921 0.2842 0.4529 0.4280 0.8158 0.7331 0.7073 1.5962 1.6103 1.1579 1.1073 2.3445 1.5522 2.0672 1.4015 0.5362 0.7144 1.6582 0.9114 0.8607 0.8181 0.6387 0.7571 0.8009 1.7932 0.8340 0.9436 0.7761 1.6913 2.1999 0.9774 1.2038 2.4113 1.8487 2.6301 2.2259 2.3527 1.6514 1.7872 1.5367 7.9895 1.3137 1.3455 7.5228 1.4355 4.4175 1.3080 1.3234 1.3240 1.3473 1.3644 3.1409 1.4240 12.4533 11.0561 9.3347 9.3295 5.4020 5.4098 5.4558 6.1148 6.1233 6.1474 6.1553 6.1750 6.2130 6.1657 6.3198 6.3547 6.3875 6.5382 6.5553 0.1274 0.3734 1.7326 5.3123 0.0591 0.1753 0.2286 2.9198 0.4970 0.2086 0.0601 0.3650 0.5413 0.6047 4.2292 0.8818 5.4504 0.0394 8.4445 0.0143 0.2838 10.2480 3.4313 3.9811 3.7122 0.5462 0.2977 16.1410 11.2533 39.6996 0.9337 17.8114 4.6441 0.2525 59.3494 16.4698 0.4826 2.7781 5.9313 0.0561 17.5383 0.1346 0.2465 14.9030 71.2836 24.2767 194.9656 51.9653 16.1923 98.1029 6.0726 270.6413 33.6875 153.0863 6.5539 13.9039 58.6385 18.4558 120.9560 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