Gaussian 09 GINC-KIMIK2034 CBGUSER 000095546 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1479999999999 0 1 AuxInfo=1/0/N:17,15,16,12,13,10,11,8,9,6,5,4,7,14,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4;s5s8;s5s9;s6;s6;s2s3s7;s12;s13;s15s16;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3313.inp" -scrdir="/scratch/" chk=000095546.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095546 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 15 15 16 16 17 7 28 14 29 14 7 8 9 6 10 11 12 13 14 18 10 19 11 20 21 22 15 23 16 24 17 25 17 26 27 1.4255 0.9719 1.3587 0.981 1.2242 1.4914 1.395 1.3949 1.4467 1.3951 1.3949 1.3948 1.395 1.526 1.096 1.3949 1.0867 1.3949 1.0867 1.0875 1.0875 1.395 1.0874 1.3949 1.0876 1.395 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 7 7 8 6 6 10 5 5 12 1 1 1 4 4 14 4 4 10 4 4 11 5 5 8 5 5 9 6 6 15 6 6 16 2 2 3 12 12 17 13 13 17 15 15 16 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 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 28 29 8 9 9 10 11 11 12 13 13 4 14 18 14 18 18 10 19 19 11 20 20 8 21 21 9 22 22 15 23 23 16 24 24 3 7 7 17 25 25 17 26 26 16 27 27 108.8568 111.8701 120.001 120.0047 119.9943 120.0078 120.0172 119.975 120.0219 119.9777 120.0003 110.0411 108.4392 106.1551 113.4299 111.5953 106.8528 119.9958 120.8415 119.1627 120.0026 121.0976 118.8993 120.0178 120.9281 119.0541 120.0144 120.9295 119.056 119.9952 120.9532 119.0516 120.0055 120.9554 119.0391 122.5637 112.8759 124.5446 120.0036 120.0066 119.9898 119.9975 120.0094 119.993 119.9978 120.0 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 29 29 8 8 8 9 9 9 7 7 9 9 7 7 8 8 10 10 11 11 6 6 11 11 6 6 10 10 5 5 13 13 5 5 12 12 1 1 4 4 18 18 4 4 19 19 4 4 20 20 6 6 23 23 6 6 24 24 12 12 25 25 13 13 26 26 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 14 18 3 7 1 14 18 1 14 18 10 19 10 19 11 20 11 20 12 13 12 13 8 21 8 21 9 22 9 22 15 23 15 23 16 24 16 24 2 3 2 3 2 3 5 21 5 21 5 22 5 22 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 59.2263 -65.3697 -179.8733 0.5927 179.2079 117.9564 -120.3738 0.3804 -62.002 59.6678 -179.578 -179.9584 0.0457 -0.0001 -179.9959 179.9733 -0.2909 0.015 179.7508 -90.1024 89.9913 89.9247 -89.9816 -179.9613 0.017 0.0116 179.9899 179.9762 0.0359 0.0033 -179.937 -179.9019 0.0649 0.0043 179.9712 179.911 -0.0636 0.0047 -179.9698 -174.076 4.507 63.3634 -118.0535 -60.0308 118.5523 -0.0132 -179.9919 179.9827 0.004 -0.0166 179.9248 -179.7582 0.1832 -0.0138 179.9924 -179.9812 0.0249 -0.0043 -179.9953 179.9707 -0.0203 0.0141 -179.9959 -179.992 -0.0021 -0.0051 -179.995 179.9859 -0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7024 LenP2D= 23489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.85D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00240 0.00703 0.00847 0.01680 0.01939 0.01943 0.02041 0.02148 0.02154 0.02156 0.02156 0.02156 0.02157 0.02158 0.02158 0.02160 0.02161 0.02171 0.02177 0.02192 0.02248 0.02290 0.04338 0.06110 0.06251 0.08064 0.14336 0.15203 0.15414 0.15969 0.15987 0.15996 0.15999 0.16000 0.16007 0.16025 0.16096 0.18152 0.19800 0.21815 0.21991 0.22010 0.22157 0.23086 0.23543 0.24716 0.24953 0.25095 0.25837 0.28158 0.30753 0.33963 0.34362 0.35098 0.35105 0.35116 0.35181 0.35240 0.35262 0.35271 0.35286 0.35386 0.37528 0.39412 0.40413 0.42156 0.42283 0.42658 0.43000 0.46340 0.46437 0.46473 0.46477 0.46501 0.46717 0.47144 0.49396 0.50381 0.51693 0.86294 RFO step: Lambda=-1.40114251D-09. 1 2 0.00052145 0.00000013 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.74655 1.88374 2.62157 1.88212 2.36647 2.91331 2.67781 2.67039 2.81861 2.68895 2.68560 2.68862 2.68860 2.90391 2.08742 2.66192 2.07055 2.66480 2.06716 2.07048 2.07062 2.66657 2.07109 2.66661 2.07121 2.67272 2.07081 2.67265 2.07089 2.07037 1.88198 1.92255 2.11043 2.09460 2.07797 2.11384 2.11510 2.05424 2.11164 2.11104 2.06050 1.96859 1.89180 1.87255 1.92333 1.91179 1.89374 2.10083 2.09195 2.09040 2.10061 2.07558 2.10687 2.11566 2.08601 2.08100 2.11700 2.08649 2.07943 2.11189 2.08664 2.08418 2.11207 2.08630 2.08435 2.15586 1.97035 2.15697 2.09952 2.08893 2.09469 2.09934 2.08927 2.09453 2.08305 2.10007 2.10007 1.72345 -0.41115 -2.45294 0.04319 -3.09534 2.99559 -1.17081 0.91135 -0.12496 1.99183 -2.20919 -3.12721 0.01119 -0.00647 3.13193 3.13282 0.00810 0.01188 -3.11284 -2.56249 0.57938 0.57541 -2.56591 -3.13945 0.03696 0.00572 -3.10106 -3.13826 0.02833 -0.00024 -3.11684 -3.13979 0.03527 0.00154 -3.10659 3.14127 0.03260 -0.00006 -3.10873 -2.79120 0.35346 1.33004 -1.80850 -0.76308 2.38158 -0.00239 3.10449 -3.14078 -0.03391 -0.00861 3.10809 3.11580 -0.05068 -0.00169 -3.13245 3.10649 -0.02427 -0.00128 -3.13249 3.10743 -0.02378 0.00033 -3.14076 3.13105 -0.01004 0.00114 -3.14095 3.13232 -0.00977 -0.00001 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 0.00000 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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0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00027 -0.00026 0.00003 0.00002 0.00060 0.00059 0.00063 0.00065 0.00065 0.00069 0.00006 0.00007 0.00001 0.00001 -0.00004 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00013 0.00014 0.00012 0.00011 0.00009 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00032 -0.00032 -0.00003 -0.00002 0.00005 0.00009 0.00009 0.00013 0.00016 0.00016 0.00009 0.00007 0.00002 0.00000 -0.00011 -0.00013 -0.00003 -0.00006 0.00003 0.00000 0.00005 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00005 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00011 0.00012 0.00008 0.00009 0.00010 0.00011 0.00001 0.00000 0.00003 0.00001 0.00003 -0.00002 0.00006 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00005 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00059 -0.00059 0.00000 0.00000 0.00065 0.00068 0.00072 0.00078 0.00081 0.00085 0.00015 0.00014 0.00002 0.00001 -0.00015 -0.00018 -0.00002 -0.00006 0.00002 -0.00001 0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00005 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00026 0.00025 0.00022 0.00021 0.00020 0.00020 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 2.74654 1.88373 2.62162 1.88213 2.36645 2.91335 2.67780 2.67039 2.81860 2.68893 2.68561 2.68862 2.68860 2.90389 2.08740 2.66192 2.07055 2.66479 2.06716 2.07048 2.07062 2.66657 2.07109 2.66660 2.07121 2.67272 2.07081 2.67265 2.07089 2.07036 1.88198 1.92252 2.11044 2.09458 2.07797 2.11384 2.11511 2.05423 2.11165 2.11104 2.06050 1.96860 1.89179 1.87251 1.92338 1.91176 1.89377 2.10082 2.09197 2.09039 2.10060 2.07557 2.10689 2.11567 2.08602 2.08098 2.11701 2.08649 2.07942 2.11189 2.08665 2.08417 2.11208 2.08631 2.08434 2.15585 1.97039 2.15694 2.09952 2.08893 2.09469 2.09934 2.08927 2.09453 2.08305 2.10007 2.10007 1.72292 -0.41174 -2.45352 0.04320 -3.09534 2.99624 -1.17014 0.91207 -0.12418 1.99263 -2.20834 -3.12706 0.01133 -0.00645 3.13194 3.13267 0.00791 0.01186 -3.11290 -2.56246 0.57937 0.57546 -2.56590 -3.13944 0.03696 0.00570 -3.10108 -3.13827 0.02835 -0.00023 -3.11679 -3.13981 0.03526 0.00155 -3.10656 3.14128 0.03261 -0.00008 -3.10876 -2.79094 0.35371 1.33025 -1.80828 -0.76287 2.38178 -0.00239 3.10449 -3.14078 -0.03390 -0.00861 3.10805 3.11584 -0.05068 -0.00169 -3.13244 3.10647 -0.02428 -0.00126 -3.13249 3.10745 -0.02377 0.00032 -3.14076 3.13103 -0.01005 0.00114 -3.14096 3.13233 -0.00977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.002633 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.019221e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 15 15 16 16 17 7 28 14 29 14 7 8 9 6 10 11 12 13 14 18 10 19 11 20 21 22 15 23 16 24 17 25 17 26 27 1.4534 0.9968 1.3873 0.996 1.2523 1.5417 1.417 1.4131 1.4915 1.4229 1.4212 1.4228 1.4227 1.5367 1.1046 1.4086 1.0957 1.4102 1.0939 1.0956 1.0957 1.4111 1.096 1.4111 1.096 1.4143 1.0958 1.4143 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 7 7 8 6 6 10 5 5 12 1 1 1 4 4 14 4 4 10 4 4 11 5 5 8 5 5 9 6 6 15 6 6 16 2 2 3 12 12 17 13 13 17 15 15 16 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 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 28 29 8 9 9 10 11 11 12 13 13 4 14 18 14 18 18 10 19 19 11 20 20 8 21 21 9 22 22 15 23 23 16 24 24 3 7 7 17 25 25 17 26 26 16 27 27 107.8295 110.1539 120.9188 120.0116 119.0589 121.1138 121.1864 117.6994 120.9882 120.9537 118.0581 112.792 108.3921 107.2895 110.1989 109.5375 108.5035 120.3685 119.8601 119.7711 120.356 118.9222 120.7146 121.2185 119.5194 119.2324 121.2952 119.5469 119.1427 121.0023 119.5557 119.4146 121.0128 119.5364 119.4242 123.5218 112.8928 123.5851 120.2935 119.6867 120.017 120.2832 119.7066 120.0075 119.35 120.3251 120.3249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 29 29 8 8 8 9 9 9 7 7 9 9 7 7 8 8 10 10 11 11 6 6 11 11 6 6 10 10 5 5 13 13 5 5 12 12 1 1 4 4 18 18 4 4 19 19 4 4 20 20 6 6 23 23 6 6 24 24 12 12 25 25 13 13 26 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 7 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 14 18 3 7 1 14 18 1 14 18 10 19 10 19 11 20 11 20 12 13 12 13 8 21 8 21 9 22 9 22 15 23 15 23 16 24 16 24 2 3 2 3 2 3 5 21 5 21 5 22 5 22 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 98.7462 -23.557 -140.5428 2.4749 -177.35 171.6345 -67.0828 52.2166 -7.1594 114.1233 -126.5773 -179.1758 0.6409 -0.3705 179.4461 179.4971 0.4638 0.6808 -178.3525 -146.8196 33.196 32.9686 -147.0158 -179.8772 2.1176 0.3275 -177.6778 -179.8089 1.6229 -0.0137 -178.5819 -179.8966 2.0207 0.0882 -177.9944 179.9815 1.8678 -0.0034 -178.1171 -159.9238 20.2515 76.2055 -103.6192 -43.721 136.4542 -0.1368 177.8741 -179.9536 -1.9427 -0.4936 178.0803 178.5222 -2.9039 -0.0968 -179.476 177.9885 -1.3907 -0.0733 -179.4784 178.0425 -1.3627 0.0187 -179.9525 179.3958 -0.5754 0.0655 -179.9634 179.4688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,12,13,10,11,8,9,6,5,4,7,14,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4;s5s8;s5s9;s6;s6;s2s3s7;s12;s13;s15s16;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610821 0.000000 2.694629 2.266087 0.000000 2.390216 2.985104 3.478657 0.000000 4.954129 5.168171 5.963778 2.790217 0.000000 6.359124 6.485773 7.339085 4.236947 1.446730 0.000000 1.425450 2.405493 2.438415 1.491367 4.281585 5.728314 0.000000 3.455133 3.687980 4.698882 1.394992 2.416396 3.739899 2.500137 0.000000 2.983685 3.622139 3.722256 1.394941 2.416263 3.739871 2.500141 2.416083 0.000000 4.620664 4.743353 5.814622 2.416069 1.395060 2.461295 3.781891 1.394903 2.789706 0.000000 4.279763 4.692236 5.058248 2.416120 1.394940 2.461307 3.781950 2.789831 1.394917 2.415907 0.000000 6.942982 7.628184 8.270751 5.080760 2.461253 1.394808 6.538913 4.569407 4.568334 3.316884 3.315558 0.000000 7.342053 6.830228 7.928424 5.079441 2.460832 1.394957 6.537716 4.567736 4.567765 3.315539 3.315502 2.416012 0.000000 2.395093 1.358657 1.224217 2.522407 5.085256 6.488251 1.525959 3.598065 3.086626 4.763693 4.390205 7.470179 7.067659 0.000000 8.333069 8.882639 9.588926 6.444104 3.739721 2.415972 7.913949 5.886467 5.884821 4.569575 4.567560 1.394983 2.789685 8.795762 0.000000 8.668333 8.207495 9.295235 6.443015 3.739445 2.416127 7.912899 5.885091 5.884378 4.568530 4.567553 2.789918 1.394868 8.456522 2.416037 0.000000 9.105374 9.137189 10.047192 7.026789 4.236572 2.789844 8.518156 6.444198 6.442805 5.080915 5.079168 2.416208 2.415951 9.231483 1.394964 1.394866 0.000000 2.025443 2.642178 3.093369 2.151389 4.794508 6.215771 1.095972 2.599148 3.417557 3.991635 4.566986 7.009233 7.010230 2.121183 8.374481 8.375228 8.979936 0.000000 3.710802 3.824240 5.006950 2.163636 3.395438 4.605282 2.721535 1.086718 3.406503 2.145705 3.876464 5.370745 5.368701 3.847280 6.640542 6.638782 7.191004 2.355926 0.000000 2.895654 3.711193 3.225354 2.166261 3.393460 4.602561 2.726021 3.408164 1.086702 3.876258 2.142862 5.367152 5.364993 2.951887 6.635447 6.633718 7.185394 3.791510 4.316486 0.000000 5.506847 5.502137 6.760417 3.395124 2.165224 2.696559 4.644098 2.145145 3.877060 1.087460 3.407649 3.388405 3.386762 5.651927 4.459892 4.458548 4.908040 4.656921 2.452561 4.963666 0.000000 4.990535 5.422863 5.568244 3.395204 2.165173 2.696675 4.644179 3.877234 2.145218 3.407723 1.087509 3.386477 3.386475 5.082593 4.456517 4.456604 4.904887 5.521426 4.963908 2.448256 4.317096 0.000000 6.491562 7.688009 8.117352 4.908009 2.697016 2.165232 6.281559 4.459886 4.458474 3.388686 3.387068 1.087426 3.407823 7.359392 2.145160 3.877236 3.395176 6.737351 5.224857 5.221847 3.538487 3.536319 0.000000 7.233742 6.203845 7.482028 4.905537 2.696365 2.165507 6.279285 4.456811 4.457406 3.386348 3.386971 3.407947 1.087566 6.610803 3.877142 2.145039 3.394988 6.739158 5.221083 5.217843 3.535711 3.536325 4.317458 0.000000 8.927434 9.780939 10.367373 7.201341 4.613300 3.400175 8.636237 6.650436 6.648371 5.379672 5.377263 2.154224 3.875700 9.604615 1.086015 3.400124 2.154028 9.083742 7.365734 7.360353 5.232506 5.228507 2.466170 4.963147 0.000000 9.478231 8.668654 9.880196 7.199632 4.612956 3.400455 8.634541 6.648317 6.647686 5.378160 5.377273 3.876064 2.154259 9.046517 3.400283 1.086146 2.154083 9.084992 7.362966 7.357575 5.230555 5.228644 4.963372 2.466029 4.297042 0.000000 10.180898 10.189422 11.112409 8.112883 5.322666 3.875938 9.604249 7.513931 7.512262 6.141432 6.139403 3.400425 3.400205 10.306208 2.154202 2.154137 1.086094 10.059873 8.233764 8.227524 5.903030 5.899333 4.289399 4.289220 2.480851 2.480907 0.000000 0.971879 3.879742 2.636721 2.560404 4.849689 6.200572 1.967731 3.810164 2.659893 4.795483 3.944119 6.757606 7.178193 2.601922 8.121805 8.474938 8.890667 2.840847 4.293545 2.274589 5.775113 4.478622 6.315934 7.096791 8.706056 9.285429 9.952775 0.000000 4.338348 0.981004 2.386114 3.882592 5.928676 7.189115 3.276429 4.630728 4.329302 5.610666 5.364462 8.379867 7.415465 1.949692 9.595213 8.765500 9.765971 3.542328 4.786135 4.252925 6.368483 5.976913 8.494885 6.703775 10.522058 9.144353 10.797835 4.507749 0.000000 1.4725565 0.1936938 0.1868176 -9.92175 -9.91618 -9.91465 -9.91234 -9.91144 -9.91117 -9.90948 -9.90567 -9.90557 -9.90467 -9.90460 -9.90450 -1.04690 -0.96666 -0.94951 -0.80997 -0.78707 -0.73505 -0.69429 -0.69212 -0.68381 -0.65162 -0.59032 -0.57049 -0.56024 -0.55301 -0.53029 -0.49430 -0.48612 -0.46918 -0.44750 -0.42894 -0.42007 -0.41427 -0.41121 -0.40584 -0.39315 -0.38844 -0.38017 -0.37698 -0.35109 -0.34464 -0.33594 -0.33254 -0.31535 -0.30847 -0.30017 -0.29163 -0.28903 -0.25365 -0.24164 -0.23459 -0.23201 -0.22835 -0.22124 -0.05822 -0.05253 -0.04097 -0.03659 -0.03058 0.03118 0.04749 0.08047 0.08781 0.09449 0.10085 0.11694 0.12809 0.13518 0.14148 0.14351 0.15192 0.15341 0.15482 0.16641 0.16882 0.18496 0.19735 0.20670 0.21139 0.21547 0.21969 0.24333 0.24789 0.25459 0.26728 0.27284 0.28544 0.28830 0.29934 0.30277 0.31195 0.31452 0.32589 0.33083 0.34330 0.35001 0.35804 0.36308 0.36555 0.37696 0.38425 0.38632 0.39285 0.39458 0.40495 0.40996 0.41274 0.42462 0.42955 0.43228 0.43863 0.44980 0.47540 0.47746 0.48138 0.48628 0.50587 0.51194 0.52821 0.55523 0.57047 0.58435 0.59240 0.60644 0.62531 0.63168 0.63855 0.64128 0.65534 0.65918 0.67135 0.67649 0.70239 0.70670 0.74056 0.74649 0.75950 0.76137 0.78600 0.82442 0.83239 0.85058 0.89017 0.90113 0.91017 0.91887 0.92530 0.95429 0.95734 0.98061 0.98595 1.00769 1.02817 1.03834 1.05161 1.07692 1.10398 1.10839 1.16189 1.18601 1.19707 1.20847 1.25594 1.31155 1.32058 1.37778 1.48635 1.51096 1.58996 1.68906 1.71203 22.26104 22.40169 22.44545 22.53084 22.55528 22.57250 22.58271 22.63369 22.66473 22.68045 22.70649 22.72607 22.80298 22.80872 41.45280 41.50083 41.53338 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 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2.3210 -10.4682 -5.4667 1.0591 -135.8496 -34.0197 -5.6881 -3.9471 -53.6955 -30.5187 16.5833 11.4922 6.8328 2.8656 -6401.9942 -566.6078 -399.2088 -246.5834 -251.9851 -131.5360 9.8139 4.3803 -4.5605 -1010.5137 -1209.3804 -188.7950 37.4123 17.3889 32.5898 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,12,13,10,11,8,9,6,5,4,7,14,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4;s5s8;s5s9;s6;s6;s2s3s7;s12;s13;s15s16;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643104 0.000000 2.741542 2.326274 0.000000 2.495017 3.106432 3.394055 0.000000 5.137848 5.414070 5.865574 2.862537 0.000000 6.588061 6.785957 7.267623 4.354080 1.491543 0.000000 1.453410 2.438137 2.461428 1.541657 4.404101 5.895634 0.000000 3.810656 3.131521 4.195135 1.417034 2.467124 3.834952 2.574813 0.000000 2.818432 4.388819 4.105257 1.413109 2.467836 3.836245 2.559858 2.439271 0.000000 4.940626 4.412151 5.369962 2.451627 1.422929 2.538276 3.869736 1.408625 2.815618 0.000000 4.225588 5.374955 5.298184 2.449389 1.421160 2.537653 3.860471 2.814146 1.410151 2.434009 0.000000 7.200806 7.948404 8.222999 5.230992 2.536554 1.422754 6.736167 4.955105 4.423940 3.770499 3.039581 0.000000 7.607970 7.182136 7.894704 5.229969 2.536116 1.422747 6.742064 4.422154 4.956239 3.039495 3.769953 2.439814 0.000000 2.425527 1.387274 1.252281 2.524692 5.151865 6.598606 1.536685 3.167691 3.569700 4.464934 4.756848 7.607812 7.219749 0.000000 8.608144 9.229121 9.549564 6.611398 3.834428 2.466488 8.128575 6.235054 5.821764 4.956220 4.425049 1.411091 2.819158 8.951152 0.000000 8.951934 8.577604 9.268592 6.610653 3.834235 2.466624 8.133521 5.820053 6.236414 4.425007 4.955943 2.819386 1.411107 8.623722 2.441619 0.000000 9.402407 9.514908 10.025358 7.211427 4.348892 2.857349 8.752976 6.606653 6.608171 5.228195 5.228028 2.450507 2.450365 9.408957 1.414342 1.414307 0.000000 2.070471 2.585621 3.228942 2.176208 4.883031 6.347997 1.104613 2.824191 3.309443 4.165363 4.509686 7.185235 7.166052 2.158467 8.565152 8.548888 9.178634 0.000000 4.189957 2.587899 4.227282 2.180498 3.455016 4.709040 2.779777 1.095689 3.434076 2.171977 3.909816 5.895630 5.086682 3.076030 7.114395 6.459142 7.363157 2.734250 0.000000 2.401113 4.841859 4.063684 2.165327 3.459892 4.717901 2.739389 3.426513 1.093895 3.909281 2.181945 5.096121 5.905924 3.770957 6.470008 7.126152 7.375049 3.554759 4.332648 0.000000 5.917433 4.881445 6.152953 3.438205 2.182086 2.752900 4.739438 2.166121 3.910716 1.095649 3.431008 4.058038 2.772456 5.198642 5.030238 4.063498 5.040172 4.895821 2.487954 5.004096 0.000000 4.830966 6.361629 6.017439 3.435083 2.180856 2.753023 4.725652 3.909575 2.166578 3.431728 1.095725 2.770238 4.060640 5.626967 4.062323 5.032756 5.040974 5.422213 5.005256 2.502989 4.344619 0.000000 6.732419 7.975429 8.068588 5.041398 2.750880 2.182589 6.460007 5.028417 4.059945 4.056925 2.770942 1.095973 3.436308 7.481798 2.170577 3.914954 3.438542 6.903513 6.032475 4.558939 4.553905 2.285725 0.000000 7.482674 6.552126 7.444158 5.039047 2.749809 2.182426 6.470570 4.057385 5.029010 2.769848 4.056105 3.436264 1.096036 6.753972 3.914819 2.170746 3.438569 6.877291 4.550830 6.042028 2.290608 4.557728 4.347877 0.000000 9.197666 10.121527 10.326888 7.367913 4.708596 3.454460 8.847916 7.113837 6.461444 5.895740 5.090862 2.173396 3.914937 9.758092 1.095825 3.436907 2.179877 9.278508 8.027521 6.985870 6.032528 4.557216 2.492174 5.010638 0.000000 9.763419 9.044005 9.857118 7.366854 4.708439 3.454736 8.856153 6.459754 7.115273 5.090750 5.895617 3.915215 2.173662 9.216847 3.436895 1.095870 2.179780 9.254035 6.975407 8.039928 4.559610 6.036113 5.010818 2.492730 4.346094 0.000000 10.487673 10.579275 11.096134 8.307017 5.444482 3.952939 9.848564 7.686065 7.687608 6.298827 6.298714 3.444125 3.444022 10.493267 2.182985 2.182951 1.095590 10.267908 8.416206 8.428676 6.047223 6.048094 4.342938 4.343050 2.515725 2.515552 0.000000 0.996833 3.716473 2.183514 2.980055 5.525779 6.950446 1.998321 4.291478 3.181316 5.388402 4.555755 7.589660 7.918128 2.350139 8.976379 9.256310 9.735529 2.813125 4.674529 2.652278 6.376584 5.078486 7.157373 7.752625 9.577757 10.038149 10.813411 0.000000 4.370489 0.995976 2.424834 3.951946 6.095186 7.406845 3.308059 3.932518 5.147061 5.103966 6.085368 8.619723 7.683689 1.966876 9.859905 9.052578 10.060090 3.537670 3.375894 5.564122 5.496939 7.037645 8.709197 6.968948 10.783348 9.438251 11.104331 4.256214 0.000000 1.4081777 0.1894125 0.1748645 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6985 LenP2D= 23212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.96D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.052081902308 -765.055019697086 -0.002937794778 -765.261042571457 -0.206022874371 -765.204410967024 0.056631604433 -765.355719450063 -0.151308483039 -765.366628165555 -0.010908715492 -765.367011188057 -0.000383022502 -765.367110797556 -0.000099609499 -765.367112896731 -0.000002099174 -765.367204644968 -0.000091748237 -765.367204881659 -0.000000236691 -765.367204889782 -0.000000008123 -765.367205090935 -0.000000201153 -765.367205102044 -0.000000011109 -765.367205103496 -0.000000001453 -765.367205103570 -0.000000000073 -765.367205103550 0.000000000019 -765.367205103578 -0.000000000028 -765.367205104 18 7.627908300532e+02 -3.962650136459e+03 1.346362028613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01579614e+00 -7.90478387e-01 -1.60531816e-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 8 8 8 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 0.014157653 0.023587154 -0.009864073 -0.014675495 -0.011790523 -0.022549476 0.022866786 0.002213199 0.033509089 0.003635931 -0.008427866 -0.011064763 0.006376885 0.000566227 -0.001352034 -0.007588140 -0.000978623 0.000701145 0.007283942 -0.003581399 -0.001846653 -0.001427666 0.000663763 -0.007340513 -0.001035100 -0.000168532 0.008551562 0.002813825 0.001692354 -0.011600463 0.006651409 0.000462157 0.012050305 -0.003985775 0.012523829 0.001325645 -0.001661419 -0.013113972 -0.000857946 -0.009256942 0.006030919 -0.011277452 -0.006703817 0.008577339 0.001141094 -0.005173725 -0.009813093 -0.000315402 -0.013660035 -0.001230054 0.001070383 -0.000975755 0.001390381 -0.004959068 0.004771099 0.000517526 -0.004746023 0.005216450 -0.001324753 0.006339089 -0.005491575 -0.000165482 -0.002617933 -0.004919954 -0.000753411 0.003443294 0.004898908 0.003924908 -0.000134665 0.005513648 -0.002821789 -0.000680857 -0.003840715 0.005486999 0.000723913 -0.002777844 -0.006050267 -0.000235847 -0.006764530 -0.000643331 0.000505313 -0.000724467 0.001163771 0.017097534 0.006476416 -0.007937431 0.004984802 0.033509089 0.008371239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.390944099254 -765.390955121271 -0.000011022018 -765.390954883903 0.000000237369 -765.390955251029 -0.000000367126 -765.390955251326 -0.000000000297 -765.390955259951 -0.000000008625 -765.390955260101 -0.000000000150 -765.390955260140 -0.000000000039 -765.390955260111 0.000000000030 -765.390955260 9 7.616367178342e+02 -3.925054449806e+03 1.328271889715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838715 -18.794904 -18.772329 -10.061421 -9.986201 -9.925360 -9.921522 -9.920605 -9.911659 -9.910608 -9.909773 -9.909574 -9.909431 -9.909064 -9.908659 -9.908311 -9.908018 -1.046075 -0.970163 -0.943095 -0.793966 -0.774712 -0.725382 -0.688626 -0.682489 -0.674893 -0.647157 -0.587065 -0.563615 -0.555462 -0.536505 -0.520885 -0.496996 -0.482249 -0.457995 -0.451295 -0.428547 -0.427260 -0.416020 -0.400601 -0.395386 -0.387641 -0.381356 -0.375048 -0.372263 -0.364341 -0.339830 -0.332326 -0.320308 -0.314410 -0.304722 -0.302128 -0.297589 -0.293892 -0.269378 -0.248462 -0.237280 -0.231885 -0.229025 -0.204381 -0.078844 -0.061389 -0.045334 -0.038402 -0.011985 0.015019 0.043822 0.078516 0.088785 0.095788 0.106996 0.114806 0.120626 0.129385 0.130860 0.138988 0.141433 0.158030 0.163321 0.172729 0.179274 0.181896 0.194876 0.206109 0.208438 0.214199 0.215521 0.222378 0.245840 0.252773 0.257705 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15.954806 15.954416 15.954179 15.954299 15.954257 15.955736 15.955469 15.954277 15.956312 15.954373 15.954648 15.954685 2.508099 2.737505 2.647813 1.494028 1.509129 1.637871 1.653855 1.595133 1.630186 1.747124 1.837037 1.408685 1.665056 1.516631 1.464006 1.652670 1.019066 1.308086 1.894767 1.461891 1.821595 1.522337 1.494661 1.332198 1.466343 1.211117 1.417825 1.374049 2.128894 1.039668 1.541989 1.059442 1.469591 1.879713 1.913110 2.070976 1.558370 2.198308 1.373021 2.260292 1.144841 1.144378 1.283269 2.095192 1.673564 1.350632 1.403993 1.548734 1.621845 1.821426 1.574063 1.249639 1.154036 1.550551 2.462363 1.718595 1.179929 1.347360 1.237797 1.241845 1.892259 1.451868 1.425546 1.329513 1.518006 1.532422 1.332903 1.210485 0.996478 0.952461 1.474332 1.532721 1.992186 1.238719 1.308441 1.369122 1.595779 1.563780 1.888178 1.632158 1.505450 1.861441 1.554517 1.636819 1.427170 1.608963 1.514461 1.572276 1.666714 1.800766 1.664456 1.963651 2.169485 1.705246 1.768977 1.754417 2.170812 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83871 -18.79490 -18.77233 -10.06142 -9.98620 -9.92536 -9.92152 -9.92060 -9.91166 -9.91061 -9.90977 -9.90957 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3.566E-6 2.1678419,0.3484492,-2.5162911,-6.3158959,-5.5894069,6.5692544 C01 [X(C14H12O3)] -0.3482048 -0.8290046 -0.4525432 @ -0.000000897 -0.000003899 -0.000004151 0.000001653 -0.000007928 -0.000011287 -0.000000895 0.000006819 0.000000472 -0.000010804 -0.000001280 0.000003054 -0.000002976 -0.000003272 -0.000005659 0.000002316 -0.000003943 0.000000653 0.000011995 0.000001515 0.000006378 0.000007112 0.000003222 0.000002583 -0.000005931 0.000001699 -0.000000318 -0.000004408 0.000001824 0.000003549 0.000006641 0.000003981 -0.000001460 -0.000002563 -0.000000589 -0.000000084 -0.000000394 0.000001097 0.000001158 -0.000001578 0.000011371 0.000004642 0.000001253 -0.000001446 -0.000000482 0.000000545 -0.000001206 0.000000988 0.000000775 -0.000002181 -0.000000582 -0.000003084 0.000000649 0.000000788 -0.000000834 -0.000001899 -0.000000750 0.000001845 0.000000454 0.000000693 0.000002063 -0.000000911 -0.000000260 0.000000697 -0.000001174 -0.000000855 -0.000002352 -0.000000438 -0.000000788 0.000000010 -0.000000800 -0.000000039 -0.000000463 -0.000001455 -0.000001082 0.000000943 -0.000001596 0.000000801 0.000000507 -0.000002118 -0.000000046 -0.000002364 0.000002283 -0.000000344 0.000001188 0.000001222 0.000002430 216.1479999999999 AuxInfo=1/0/N:17,15,16,12,13,10,11,8,9,6,5,4,7,14,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4;s5s8;s5s9;s6;s6;s2s3s7;s12;s13;s15s16;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000095546 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,15,16,12,13,10,11,8,9,6,5,4,7,14,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4;s5s8;s5s9;s6;s6;s2s3s7;s12;s13;s15s16;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4793.inp" -scrdir="/scratch/" chk=000095546-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 000095546 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000115 0.000032 0.070896 0.017994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.957856e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.7549040620 194 456 194 60 60 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 29 29 29 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,12,13,10,11,8,9,6,5,4,7,14,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4;s5s8;s5s9;s6;s6;s2s3s7;s12;s13;s15s16;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643104 0.000000 2.741542 2.326274 0.000000 2.495016 3.106432 3.394055 0.000000 5.137848 5.414069 5.865574 2.862538 0.000000 6.588061 6.785957 7.267623 4.354081 1.491543 0.000000 1.453410 2.438136 2.461428 1.541657 4.404101 5.895635 0.000000 3.810656 3.131521 4.195135 1.417034 2.467124 3.834952 2.574814 0.000000 2.818432 4.388819 4.105257 1.413109 2.467837 3.836246 2.559858 2.439272 0.000000 4.940626 4.412151 5.369962 2.451627 1.422929 2.538276 3.869736 1.408625 2.815618 0.000000 4.225588 5.374955 5.298184 2.449389 1.421160 2.537653 3.860472 2.814147 1.410151 2.434009 0.000000 7.200806 7.948404 8.222999 5.230992 2.536553 1.422754 6.736167 4.955105 4.423940 3.770498 3.039580 0.000000 7.607970 7.182136 7.894704 5.229970 2.536115 1.422747 6.742064 4.422153 4.956239 3.039495 3.769953 2.439814 0.000000 2.425527 1.387274 1.252281 2.524692 5.151865 6.598606 1.536685 3.167691 3.569700 4.464934 4.756848 7.607812 7.219749 0.000000 8.608144 9.229121 9.549564 6.611399 3.834428 2.466488 8.128576 6.235054 5.821764 4.956220 4.425049 1.411091 2.819158 8.951153 0.000000 8.951933 8.577604 9.268591 6.610653 3.834234 2.466623 8.133520 5.820052 6.236414 4.425007 4.955942 2.819385 1.411107 8.623722 2.441619 0.000000 9.402408 9.514908 10.025358 7.211428 4.348892 2.857349 8.752976 6.606653 6.608172 5.228195 5.228028 2.450507 2.450365 9.408958 1.414342 1.414307 0.000000 2.070471 2.585621 3.228942 2.176208 4.883031 6.347998 1.104613 2.824192 3.309443 4.165363 4.509686 7.185235 7.166052 2.158467 8.565152 8.548888 9.178634 0.000000 4.189957 2.587899 4.227282 2.180498 3.455016 4.709040 2.779777 1.095688 3.434076 2.171977 3.909815 5.895629 5.086682 3.076030 7.114395 6.459142 7.363157 2.734250 0.000000 2.401114 4.841859 4.063684 2.165327 3.459893 4.717902 2.739389 3.426513 1.093894 3.909281 2.181946 5.096121 5.905924 3.770957 6.470008 7.126151 7.375049 3.554759 4.332648 0.000000 5.917432 4.881445 6.152953 3.438205 2.182086 2.752900 4.739438 2.166120 3.910716 1.095648 3.431008 4.058038 2.772457 5.198642 5.030238 4.063499 5.040173 4.895820 2.487953 5.004096 0.000000 4.830966 6.361629 6.017439 3.435083 2.180856 2.753024 4.725652 3.909575 2.166578 3.431728 1.095725 2.770238 4.060640 5.626967 4.062323 5.032755 5.040974 5.422213 5.005256 2.502989 4.344619 0.000000 6.732419 7.975429 8.068589 5.041398 2.750881 2.182590 6.460008 5.028417 4.059946 4.056925 2.770942 1.095973 3.436308 7.481798 2.170576 3.914954 3.438542 6.903513 6.032475 4.558940 4.553905 2.285725 0.000000 7.482673 6.552125 7.444157 5.039046 2.749808 2.182425 6.470570 4.057384 5.029009 2.769848 4.056104 3.436264 1.096036 6.753971 3.914819 2.170747 3.438569 6.877291 4.550829 6.042027 2.290609 4.557727 4.347877 0.000000 9.197666 10.121527 10.326888 7.367913 4.708596 3.454460 8.847916 7.113836 6.461444 5.895739 5.090862 2.173396 3.914937 9.758092 1.095825 3.436907 2.179877 9.278508 8.027521 6.985870 6.032528 4.557216 2.492174 5.010638 0.000000 9.763419 9.044005 9.857118 7.366855 4.708439 3.454735 8.856153 6.459754 7.115272 5.090749 5.895617 3.915214 2.173661 9.216847 3.436895 1.095870 2.179780 9.254035 6.975406 8.039928 4.559610 6.036112 5.010818 2.492730 4.346094 0.000000 10.487672 10.579275 11.096134 8.307017 5.444481 3.952938 9.848564 7.686065 7.687608 6.298827 6.298713 3.444125 3.444022 10.493267 2.182984 2.182951 1.095590 10.267908 8.416206 8.428675 6.047223 6.048093 4.342937 4.343050 2.515725 2.515552 0.000000 0.996833 3.716473 2.183515 2.980055 5.525780 6.950447 1.998321 4.291478 3.181316 5.388403 4.555756 7.589660 7.918129 2.350139 8.976380 9.256310 9.735530 2.813125 4.674529 2.652278 6.376584 5.078486 7.157373 7.752625 9.577757 10.038149 10.813411 0.000000 4.370488 0.995976 2.424833 3.951946 6.095186 7.406845 3.308059 3.932519 5.147060 5.103967 6.085368 8.619722 7.683689 1.966876 9.859905 9.052578 10.060090 3.537670 3.375895 5.564122 5.496939 7.037644 8.709197 6.968948 10.783348 9.438251 11.104331 4.256214 0.000000 C14H12O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,12,13,10,11,8,9,6,5,4,7,14,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s4;s4;s4;s5s8;s5s9;s6;s6;s2s3s7;s12;s13;s15s16;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4081779 0.1894125 0.1748645 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= 8001 NPrTT= 41434 LenC2= 6985 LenP2D= 23212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.96D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.096830913578 -765.072137729572 0.024693184007 -765.278883023558 -0.206745293987 -765.235730447556 0.043152576003 -765.374335953117 -0.138605505561 -765.390413644976 -0.016077691859 -765.390801285123 -0.000387640147 -765.390946328445 -0.000145043322 -765.390948754697 -0.000002426252 -765.390965727476 -0.000016972779 -765.390965415398 0.000000312078 -765.390965981156 -0.000000565758 -765.390966053072 -0.000000071917 -765.390966063751 -0.000000010678 -765.390966064605 -0.000000000854 -765.390966064672 -0.000000000067 -765.390966064681 -0.000000000010 -765.390966065 17 7.616366298867e+02 -3.925054302357e+03 1.328271802344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614113. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 5.42D+02 1.33D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 9.04D+01 2.25D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 3.99D-01 7.29D-02. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 2.27D-04 1.10D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 5.90D-08 3.27D-05. 11 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 6.48D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 1.36D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.810 2.299 152.991 4.394 -6.660 86.048 429.848 10.342 329.500 10.094 -30.382 157.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1595.900S 2017-06-20T18:58:14.000+02:00 -18.83872 -18.79492 -18.77232 -10.06143 -9.98620 -9.92536 -9.92152 -9.92061 -9.91166 -9.91061 -9.90978 -9.90958 -9.90943 -9.90907 -9.90866 -9.90832 -9.90802 -1.04608 -0.97017 -0.94309 -0.79397 -0.77471 -0.72538 -0.68863 -0.68249 -0.67489 -0.64716 -0.58706 -0.56361 -0.55546 -0.53651 -0.52089 -0.49700 -0.48225 -0.45800 -0.45130 -0.42855 -0.42726 -0.41602 -0.40060 -0.39539 -0.38764 -0.38136 -0.37505 -0.37226 -0.36434 -0.33983 -0.33233 -0.32031 -0.31441 -0.30473 -0.30213 -0.29759 -0.29389 -0.26938 -0.24846 -0.23727 -0.23188 -0.22903 -0.20438 -0.07885 -0.06139 -0.04534 -0.03840 -0.01199 0.01502 0.04382 0.07851 0.08878 0.09578 0.10700 0.11481 0.12063 0.12938 0.13086 0.13899 0.14143 0.15803 0.16332 0.17274 0.17929 0.18190 0.19487 0.20611 0.20841 0.21420 0.21549 0.22234 0.24583 0.25276 0.25770 0.26493 0.27851 0.28898 0.30314 0.30465 0.31463 0.32191 0.32734 0.32979 0.34244 0.34500 0.35128 0.36015 0.36899 0.37237 0.38177 0.38502 0.38860 0.39265 0.39476 0.40274 0.40562 0.41980 0.42579 0.42894 0.43488 0.44294 0.45859 0.46231 0.46572 0.47952 0.49266 0.49715 0.52168 0.52496 0.53412 0.55561 0.57032 0.59616 0.60759 0.61359 0.62188 0.63400 0.63635 0.64738 0.65844 0.66919 0.70245 0.71280 0.74893 0.75921 0.77030 0.77810 0.78683 0.80610 0.84225 0.85959 0.88596 0.89638 0.91543 0.92442 0.93031 0.93660 0.95853 0.96934 0.99403 1.00549 1.03569 1.03847 1.05917 1.06833 1.08665 1.12802 1.16855 1.19531 1.21040 1.24234 1.25718 1.27639 1.31317 1.36909 1.47037 1.48128 1.57293 1.65245 1.70789 22.25750 22.38626 22.44523 22.53847 22.55228 22.57345 22.57573 22.61735 22.64097 22.67657 22.70922 22.72541 22.77005 22.79326 41.42536 41.49139 41.51457 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 O O O 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 -0.447464 -0.401227 -0.235795 0.371776 0.352504 0.340022 -0.276478 -0.371197 -0.394855 -0.394635 -0.389968 -0.394982 -0.394614 0.163105 -0.234918 -0.235165 -0.241236 0.272258 0.254340 0.265598 0.239540 0.239702 0.239132 0.237478 0.226286 0.225653 0.230111 0.365766 0.389266 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 C C C C C C C C C C C C C C -0.081698 -0.011961 -0.235795 0.371776 0.352504 0.340022 -0.004221 -0.116857 -0.129257 -0.155095 -0.150266 -0.155850 -0.157137 0.163105 -0.008631 -0.009512 -0.011125 0.00000 3.36484339e-01 9.45888136e-01 7.40393566e-02 2.57809624e+02 2.29885660e+00 1.52991005e+02 4.39440283e+00 -6.65978706e+00 8.60480294e+01 -1.7248 -0.0001 0.0005 0.0007 3.7067 4.8315 22.0825 41.9097 63.5857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0432 41.9037 63.5828 72.1086 86.6679 125.8343 174.4120 215.8919 268.4743 284.4075 323.7237 376.0341 380.3583 404.9985 408.2930 414.1755 469.6334 490.5437 543.5741 563.2356 604.1280 614.0211 628.5946 638.7194 672.4874 702.6125 718.3681 746.1214 766.4675 814.1883 850.4602 851.1075 859.2807 877.3297 921.4436 965.2845 974.6466 982.6852 988.7626 994.3036 996.1609 1011.9901 1020.1067 1041.4696 1068.3197 1085.7721 1124.7110 1172.6348 1173.8796 1191.5382 1208.4763 1213.5921 1260.0235 1289.9435 1299.8747 1306.3264 1316.4061 1356.3024 1374.4281 1387.4700 1410.7839 1438.6890 1475.9231 1513.5087 1569.5043 1589.4736 1613.3091 1619.2966 1646.4103 3034.2652 3122.6120 3126.7010 3131.0592 3136.6728 3140.9031 3148.8566 3153.1888 3165.0302 3168.3685 3472.5398 3508.3348 4.8710 7.2144 5.7562 4.8130 5.6813 5.6110 5.4847 6.9735 5.7024 5.6048 5.1794 2.0948 2.1035 3.1771 3.5051 2.5159 4.0100 3.5116 2.4294 2.6850 3.3294 6.2519 3.0407 5.9867 3.5664 1.7415 3.6640 4.3502 1.8865 2.6116 1.3426 1.3008 2.7350 2.4545 1.4539 1.3745 1.4471 1.4317 4.4853 1.3158 6.2601 5.0461 2.9276 1.9023 2.2971 1.6198 1.3787 1.8993 1.0965 1.1476 1.2417 1.3517 1.4353 2.9575 1.7542 1.3935 1.3679 2.4295 6.2012 1.6771 3.7453 2.3909 2.1417 2.7752 6.1166 6.5932 6.0143 6.2732 8.7009 1.0843 1.0844 1.0874 1.0871 1.0889 1.0915 1.0963 1.0960 1.1015 1.0948 1.0651 1.0641 0.0014 0.0075 0.0137 0.0147 0.0251 0.0523 0.0983 0.1915 0.2422 0.2671 0.3198 0.1745 0.1793 0.3070 0.3443 0.2543 0.5211 0.4979 0.4229 0.5019 0.7159 1.3888 0.7079 1.4390 0.9503 0.5065 1.1140 1.4269 0.6530 1.0200 0.5722 0.5552 1.1898 1.1131 0.7273 0.7546 0.8099 0.8146 2.5836 0.7664 3.6601 3.0448 1.7950 1.2157 1.5446 1.1251 1.0275 1.5387 0.8903 0.9599 1.0684 1.1729 1.3426 2.8995 1.7463 1.4011 1.3967 2.6332 6.9019 1.9022 4.3920 2.9157 2.7488 3.7456 8.8774 9.8141 9.2230 9.6916 13.8961 5.8819 6.2301 6.2632 6.2794 6.3121 6.3445 6.4043 6.4205 6.5011 6.4754 7.5675 7.7167 0.7807 0.3922 0.9397 0.4091 1.2335 0.2830 4.7356 3.4145 5.9853 0.8142 3.9770 89.6631 60.9846 2.5573 1.3438 22.1980 6.2113 12.8110 17.5380 33.0762 53.6090 1.3942 39.9583 6.7712 103.3584 46.4598 1.0148 11.3439 91.5439 11.5307 1.5826 1.1940 13.9128 37.3770 2.5432 1.0440 0.3787 2.0939 0.5702 0.2873 15.0626 135.8445 46.6995 4.9504 139.8865 8.9056 6.2099 20.6301 2.0630 1.4222 8.9172 9.6833 25.1648 1.1758 50.7817 8.7335 0.6548 5.1239 3.1101 31.7100 7.8030 3.4053 56.7600 10.2304 2.9126 0.7550 6.5070 4.4922 234.9512 9.9106 7.9548 1.1686 8.4447 12.2972 8.8704 35.5594 15.7548 25.1721 4.4475 43.1400 30.9183 8 8 8 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 -0.01 0.02 -0.18 0.09 0.02 0.24 0.00 -0.15 0.02 -0.01 0.03 -0.05 -0.01 0.01 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