Gaussian 09 GINC-KIMIK2159 CBGUSER 000008804 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.12409999999988 0 1 AuxInfo=1/0/N:13,14,16,17,10,9,11,15,18,12,6,7,8,2,3,1,4,5/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:29O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s7;s1s6s7;s11;s11;s8;s13s15;s14s15;s2s3s10;s9;s9;s10;s10;s6;s7;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19013.inp" -scrdir="/scratch/" chk=000008804.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008804 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 17 12 18 29 18 8 8 9 12 23 11 12 24 15 10 19 20 18 21 22 13 14 16 25 17 26 16 17 27 28 1.2287 1.359 0.981 1.223 1.2549 1.2549 1.4381 1.4022 1.0152 1.4145 1.3977 1.0168 1.4197 1.5231 1.0952 1.0952 1.5134 1.0967 1.095 1.3852 1.3854 1.3948 1.0865 1.395 1.0799 1.395 1.3949 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 9 12 11 11 12 4 4 5 6 6 6 10 10 19 9 9 9 18 18 21 7 7 13 1 1 6 11 11 16 11 11 17 8 8 16 13 13 15 14 14 15 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 12 23 23 12 24 24 5 15 15 10 19 20 19 20 20 18 21 22 21 22 22 13 14 14 6 7 7 16 25 25 17 26 26 16 17 17 15 27 27 15 28 28 3 10 10 111.8633 123.3004 118.174 118.5233 127.8608 115.5591 116.58 122.0102 118.9952 118.9945 112.0738 107.0389 109.2259 110.6431 109.7546 107.9839 112.9741 109.1438 110.119 108.3863 107.7825 108.3162 119.3026 119.3135 121.3838 122.8953 126.5941 110.5106 119.3114 121.2572 119.4314 119.311 125.0944 115.5946 120.0037 119.9978 119.9985 120.0027 117.9748 122.0224 119.9926 118.056 121.9514 123.0451 111.3637 125.5903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 12 12 12 23 23 23 9 9 23 23 12 12 24 24 11 11 24 24 4 4 5 5 6 6 6 19 19 19 20 20 20 9 9 21 21 22 22 7 7 14 14 7 7 13 13 11 11 25 25 11 11 26 26 8 8 17 17 8 8 16 16 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 9 9 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 3 10 10 19 20 10 19 20 1 7 1 7 13 14 13 14 1 6 1 6 16 17 16 17 18 21 22 18 21 22 18 21 22 2 3 2 3 2 3 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 28 -0.1471 -179.8069 90.0012 -148.5202 -31.8485 -89.4337 32.0448 148.7165 -0.0111 179.9995 179.422 -0.5673 -179.9526 -0.0056 0.035 179.982 0.0138 -179.9973 -179.9737 0.0151 -0.0035 -179.9336 179.9802 0.05 60.812 -59.8398 -178.6193 -58.5725 -179.2242 61.9962 -177.6413 61.707 -57.0726 -152.541 27.8097 -31.4587 148.8919 85.567 -94.0824 179.9589 -0.03 0.0131 -179.9758 -179.9529 0.045 -0.0071 179.9908 -0.0142 -179.9957 179.9749 -0.0066 0.0022 179.9886 -179.9959 -0.0095 -179.9206 0.0601 0.0095 179.9903 179.9266 -0.0592 -0.0035 -179.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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= 8515 NPrTT= 44367 LenC2= 7019 LenP2D= 22956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.37D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00184 0.00353 0.00782 0.01375 0.01434 0.01496 0.01608 0.01686 0.01937 0.02042 0.02154 0.02155 0.02156 0.02184 0.02208 0.02223 0.02228 0.02263 0.03781 0.04439 0.04653 0.05071 0.05385 0.05805 0.09132 0.09663 0.09848 0.12701 0.13239 0.13749 0.15876 0.15991 0.16001 0.16006 0.16064 0.16191 0.21226 0.21974 0.22389 0.22609 0.23010 0.23758 0.24140 0.24667 0.24802 0.25005 0.25008 0.25325 0.27311 0.28102 0.30649 0.34004 0.34082 0.34212 0.34315 0.35151 0.35190 0.35234 0.35643 0.37828 0.38932 0.40301 0.40843 0.42543 0.43245 0.44737 0.45016 0.45566 0.46204 0.46469 0.46984 0.47846 0.49030 0.51119 0.54129 0.57629 0.76476 0.81451 0.87738 0.92475 RFO step: Lambda=-1.02570702D-07. 1 2 0.00067592 0.00000055 0.00000167 0.00000162 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 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 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 2.39484 2.63082 1.88292 2.37580 2.44864 2.44619 2.77158 2.62360 1.93630 2.66268 2.67812 1.93299 2.78107 2.91999 2.09110 2.08362 2.86673 2.09282 2.08758 2.69819 2.69531 2.64737 2.07322 2.65323 2.06133 2.67270 2.67148 2.06520 2.06597 1.91898 2.11779 2.01397 2.14951 2.23136 2.01239 2.03934 2.15879 2.06105 2.06335 1.96392 1.91304 1.86814 1.91454 1.91433 1.88796 1.96287 1.92237 1.93427 1.88249 1.89963 1.85852 2.04544 2.15263 2.08512 2.15262 2.16175 1.96881 2.10850 2.09042 2.08426 2.08851 2.07894 2.11574 2.08041 2.08777 2.11500 2.07544 2.12368 2.08407 2.09381 2.11048 2.07890 2.12635 1.95185 2.20492 -0.02118 3.10852 2.02644 -2.12139 -0.07773 -1.05081 1.08455 3.12821 -0.00855 3.13026 3.06359 -0.08077 3.14119 -0.00004 0.01437 -3.12686 -0.01754 3.12685 3.10909 -0.02971 -0.00092 3.14058 3.14048 -0.00121 1.01485 -1.08550 -3.13757 -1.11966 3.06317 1.01110 3.09224 0.99189 -1.06018 2.85577 -0.29836 -1.30420 1.82485 0.70550 -2.44863 3.14138 -0.00021 -0.00057 3.14103 -3.14055 0.00372 0.00141 -3.13750 -0.00066 3.14122 3.14093 -0.00037 -0.00103 -3.14109 3.13782 -0.00224 -3.14063 0.00068 0.00106 -3.14082 3.14148 -0.00161 -0.00021 3.13988 -0.00007 -0.00012 0.00000 0.00008 -0.00004 -0.00001 -0.00011 -0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00011 0.00002 0.00007 0.00004 0.00006 -0.00008 0.00010 -0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00012 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00011 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00009 0.00005 0.00003 -0.00011 -0.00007 0.00000 -0.00011 -0.00009 -0.00007 -0.00001 0.00010 0.00020 0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00003 0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00015 -0.00014 0.00002 0.00003 -0.00022 -0.00026 -0.00021 0.00071 0.00067 0.00072 0.00003 0.00013 -0.00097 -0.00087 -0.00026 -0.00026 0.00006 0.00006 -0.00002 -0.00012 -0.00034 -0.00044 -0.00004 -0.00004 0.00009 0.00009 0.00009 0.00025 0.00010 0.00004 0.00020 0.00005 0.00014 0.00030 0.00015 -0.00148 -0.00147 -0.00168 -0.00167 -0.00139 -0.00138 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00016 0.00000 0.00006 -0.00006 -0.00004 -0.00021 -0.00009 -0.00005 0.00000 0.00005 0.00001 -0.00005 0.00019 0.00000 -0.00005 -0.00002 -0.00007 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00008 0.00001 0.00000 0.00004 0.00001 0.00004 -0.00005 -0.00007 0.00005 0.00002 -0.00001 0.00003 0.00004 -0.00009 0.00000 0.00004 0.00001 -0.00017 -0.00005 0.00011 0.00001 0.00010 0.00000 -0.00002 0.00002 0.00017 -0.00001 -0.00016 -0.00001 -0.00009 0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00005 -0.00003 -0.00008 0.00013 -0.00005 -0.00011 -0.00011 0.00004 -0.00006 0.00002 -0.00094 -0.00103 -0.00095 0.00003 0.00023 0.00108 0.00128 -0.00049 -0.00061 -0.00033 -0.00046 0.00060 0.00040 0.00044 0.00024 0.00015 0.00017 0.00010 0.00012 0.00041 0.00038 0.00039 0.00044 0.00041 0.00042 0.00045 0.00042 0.00043 -0.00045 -0.00045 -0.00058 -0.00058 -0.00040 -0.00040 -0.00011 -0.00011 0.00001 0.00001 0.00007 0.00010 -0.00006 -0.00003 0.00004 -0.00001 0.00005 0.00000 0.00004 0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00006 -0.00001 0.00000 0.00002 0.00001 0.00004 -0.00012 -0.00027 0.00001 0.00012 -0.00002 0.00002 -0.00029 0.00000 -0.00006 -0.00002 0.00008 -0.00001 -0.00001 0.00031 0.00000 -0.00004 -0.00001 -0.00009 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00006 0.00001 0.00005 -0.00006 -0.00001 0.00006 -0.00005 -0.00005 0.00003 0.00001 0.00008 0.00009 0.00007 -0.00020 -0.00007 0.00004 -0.00010 -0.00026 -0.00012 0.00010 0.00011 0.00031 0.00001 0.00001 -0.00002 0.00017 0.00002 -0.00019 0.00002 -0.00007 0.00005 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00009 0.00028 -0.00019 -0.00009 -0.00007 -0.00019 -0.00032 -0.00019 -0.00023 -0.00036 -0.00023 0.00006 0.00037 0.00011 0.00041 -0.00074 -0.00087 -0.00027 -0.00040 0.00058 0.00027 0.00010 -0.00021 0.00011 0.00013 0.00019 0.00021 0.00051 0.00063 0.00049 0.00048 0.00060 0.00046 0.00059 0.00072 0.00058 -0.00194 -0.00192 -0.00226 -0.00225 -0.00180 -0.00178 -0.00010 -0.00011 0.00002 0.00001 0.00007 0.00013 -0.00006 0.00000 0.00003 -0.00001 0.00004 0.00000 0.00004 0.00002 -0.00002 -0.00004 -0.00004 0.00000 -0.00005 -0.00001 0.00001 0.00003 0.00002 0.00004 2.39471 2.63055 1.88293 2.37592 2.44862 2.44621 2.77129 2.62360 1.93624 2.66267 2.67820 1.93299 2.78106 2.92030 2.09110 2.08358 2.86672 2.09273 2.08756 2.69819 2.69530 2.64738 2.07322 2.65323 2.06131 2.67270 2.67145 2.06518 2.06595 1.91904 2.11780 2.01403 2.14945 2.23135 2.01245 2.03929 2.15874 2.06109 2.06336 1.96399 1.91313 1.86821 1.91434 1.91425 1.88800 1.96277 1.92211 1.93415 1.88259 1.89974 1.85882 2.04545 2.15264 2.08510 2.15279 2.16177 1.96862 2.10852 2.09035 2.08431 2.08853 2.07894 2.11571 2.08040 2.08776 2.11503 2.07541 2.12370 2.08408 2.09379 2.11051 2.07889 2.12626 1.95213 2.20473 -0.02127 3.10845 2.02625 -2.12171 -0.07792 -1.05104 1.08419 3.12798 -0.00849 3.13063 3.06370 -0.08036 3.14045 -0.00091 0.01410 -3.12726 -0.01695 3.12712 3.10919 -0.02991 -0.00080 3.14071 3.14067 -0.00101 1.01536 -1.08487 -3.13708 -1.11918 3.06377 1.01157 3.09284 0.99261 -1.05960 2.85384 -0.30028 -1.30647 1.82260 0.70371 -2.45041 3.14128 -0.00033 -0.00054 3.14104 -3.14048 0.00386 0.00135 -3.13750 -0.00062 3.14121 3.14098 -0.00037 -0.00099 -3.14108 3.13780 -0.00229 -3.14068 0.00068 0.00100 -3.14083 3.14149 -0.00159 -0.00019 3.13992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000021 0.003065 0.000676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.358727e-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 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 17 12 18 29 18 8 8 9 12 23 11 12 24 15 10 19 20 18 21 22 13 14 16 25 17 26 16 17 27 28 1.2673 1.3922 0.9964 1.2572 1.2958 1.2945 1.4667 1.3883 1.0246 1.409 1.4172 1.0229 1.4717 1.5452 1.1066 1.1026 1.517 1.1075 1.1047 1.4278 1.4263 1.4009 1.0971 1.404 1.0908 1.4143 1.4137 1.0929 1.0933 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 18 9 9 12 11 11 12 4 4 5 6 6 6 10 10 19 9 9 9 18 18 21 7 7 13 1 1 6 11 11 16 11 11 17 8 8 16 13 13 15 14 14 15 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 12 23 23 12 24 24 5 15 15 10 19 20 19 20 20 18 21 22 21 22 22 13 14 14 6 7 7 16 25 25 17 26 26 16 17 17 15 27 27 15 28 28 3 10 10 109.9492 121.3405 115.3922 123.158 127.8475 115.3017 116.8458 123.6894 118.0896 118.2211 112.5242 109.609 107.0365 109.6948 109.6828 108.1721 112.4643 110.1437 110.8254 107.8589 108.8408 106.4852 117.1952 123.3363 119.4685 123.336 123.8591 112.8047 120.8082 119.7724 119.4194 119.6626 119.1145 121.2227 119.1989 119.6205 121.1805 118.9138 121.6777 119.4085 119.9664 120.9216 119.112 121.8311 111.8325 126.3324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 29 29 12 12 12 23 23 23 9 9 23 23 12 12 24 24 11 11 24 24 4 4 5 5 6 6 6 19 19 19 20 20 20 9 9 21 21 22 22 7 7 14 14 7 7 13 13 11 11 25 25 11 11 26 26 8 8 17 17 8 8 16 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 18 18 9 9 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 3 10 10 19 20 10 19 20 1 7 1 7 13 14 13 14 1 6 1 6 16 17 16 17 18 21 22 18 21 22 18 21 22 2 3 2 3 2 3 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 -1.2136 178.1051 116.1065 -121.5465 -4.4535 -60.2068 62.1403 179.2332 -0.4902 179.3508 175.531 -4.6281 179.977 -0.0021 0.8233 -179.1558 -1.0047 179.1553 178.1378 -1.7022 -0.0524 179.9421 179.936 -0.0694 58.1467 -62.1945 -179.7694 -64.152 175.5068 57.9319 177.1725 56.8313 -60.7436 163.6237 -17.0948 -74.7254 104.5561 40.4223 -140.2962 179.9876 -0.0122 -0.0324 179.9677 -179.9404 0.2134 0.0809 -179.7653 -0.0376 179.9789 179.9623 -0.0213 -0.059 -179.9714 179.7838 -0.1286 -179.9451 0.0389 0.0605 -179.9556 179.9935 -0.0925 -0.0121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.12409999999988 AuxInfo=1/0/N:13,14,16,17,10,9,11,15,18,12,6,7,8,2,3,1,4,5/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:29O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s7;s1s6s7;s11;s11;s8;s13s15;s14s15;s2s3s10;s9;s9;s10;s10;s6;s7;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152022 0.000000 5.185469 2.270515 0.000000 7.543703 11.022566 11.073031 0.000000 6.845914 10.830917 11.125490 2.195240 0.000000 2.312412 3.997541 3.191643 8.596160 8.419439 0.000000 2.347493 5.446461 5.013252 6.309170 6.309232 2.300691 0.000000 6.546000 10.301725 10.445082 1.254936 1.254876 7.831030 5.604698 0.000000 2.864128 3.673269 2.904899 9.895314 9.534544 1.438077 3.673653 9.055046 0.000000 3.533034 2.373953 2.437249 10.516825 10.099774 2.456420 4.461314 9.661828 1.523060 0.000000 3.001111 6.560623 6.356161 4.922458 4.922464 3.675176 1.414465 4.190234 4.985519 5.702220 0.000000 1.228673 4.754500 4.429556 7.405536 7.070952 1.402218 1.397698 6.556137 2.499702 3.331035 2.526067 0.000000 4.368717 7.391662 7.068022 4.121913 4.721587 4.687978 2.416061 3.714061 6.085746 6.794870 1.385198 3.747894 0.000000 2.834757 7.072633 7.157957 4.721635 4.121883 4.320704 2.416348 3.714058 5.415034 6.058550 1.385375 2.952409 2.415941 0.000000 5.239252 8.990294 9.049502 2.306032 2.305973 6.417938 4.184968 1.419731 7.661643 8.295061 2.770503 5.162175 2.416061 2.416049 0.000000 5.323946 8.580991 8.415479 2.727831 3.569945 5.990618 3.690609 2.437662 7.351825 8.025953 2.399192 4.921738 1.394839 2.789713 1.394950 0.000000 4.158755 8.307831 8.491285 3.569944 2.727661 5.707932 3.690962 2.437577 6.807151 7.413032 2.399463 4.346797 2.789862 1.394983 1.394935 2.416093 0.000000 4.556498 1.359025 1.222972 10.812115 10.656986 2.991812 4.814520 10.086153 2.531654 1.513358 6.089471 4.029420 6.961051 6.692379 8.711909 8.244522 8.019071 0.000000 3.821337 4.096975 2.737018 10.583267 10.350507 2.047070 4.304374 9.806056 1.095188 2.166857 5.673715 3.310321 6.655860 6.240175 8.399446 7.974084 7.630697 2.784208 0.000000 2.569784 4.485677 3.961878 9.935935 9.366151 2.074812 3.969320 9.007887 1.095218 2.155646 5.131123 2.642263 6.350348 5.312706 7.657379 7.521000 6.668197 3.470391 1.771895 0.000000 3.078616 2.445562 3.233362 9.975679 9.425636 2.708060 4.263388 9.068828 2.148941 1.096683 5.331251 3.124281 6.487188 5.507864 7.751022 7.615455 6.800657 2.130719 3.065067 2.489774 0.000000 4.296614 2.823806 2.962256 11.515386 10.994387 3.395128 5.479091 10.619621 2.160080 1.094967 6.706813 4.267922 7.841195 6.969663 9.266895 9.057962 8.315042 2.121641 2.518498 2.473811 1.776631 0.000000 3.197644 4.095332 2.883713 8.641805 8.720470 1.015232 2.413077 8.003696 2.115992 2.994513 3.820110 2.087216 4.574284 4.735806 6.585275 5.948347 6.073600 3.049897 2.306264 2.939698 3.395254 3.943838 0.000000 3.205808 5.378084 4.644136 6.654028 6.950153 2.378544 1.016841 6.112565 3.815384 4.608849 2.067789 2.063827 2.547751 3.305321 4.713749 3.936717 4.464692 4.681586 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0.000000 5.947369 0.981020 2.393986 11.361475 11.326373 4.620284 5.939115 10.726080 4.428206 3.249641 7.034821 5.423134 7.721315 7.663949 9.429251 8.912932 8.863359 1.949954 4.716354 5.327307 3.401780 3.680588 4.524890 5.732040 7.522382 7.477912 9.552354 9.470191 0.000000 1.2415667 0.1308621 0.1274479 -14.20417 -14.06419 -14.04121 -10.05631 -10.05178 -9.98355 -9.96312 -9.95459 -9.93723 -9.93442 -9.93076 -9.92837 -9.91812 -1.13385 -1.05648 -1.00325 -0.97070 -0.96303 -0.90359 -0.86997 -0.82352 -0.75851 -0.73350 -0.71426 -0.67136 -0.63548 -0.60288 -0.58477 -0.55874 -0.55063 -0.53593 -0.51722 -0.48238 -0.48035 -0.47072 -0.46398 -0.45142 -0.43763 -0.42949 -0.42434 -0.42331 -0.41761 -0.40509 -0.38929 -0.38623 -0.37444 -0.36881 -0.36120 -0.35109 -0.34002 -0.33809 -0.30269 -0.30114 -0.26251 -0.25489 -0.25367 -0.25080 -0.24304 -0.23993 -0.22401 -0.22141 -0.12109 -0.06298 -0.06136 -0.03880 0.00409 0.00760 0.02526 0.06738 0.07459 0.08630 0.09614 0.10331 0.10846 0.12538 0.13428 0.13917 0.14532 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0.19511 1.17425 0.81399 0.76778 0.29947 0.80405 0.95156 0.87996 -0.05045 -0.18368 0.14904 1.17436 0.81404 0.75624 0.54291 0.93382 0.92243 0.77166 0.11444 0.14417 0.18818 1.17437 0.81397 0.75538 0.56863 0.92943 0.92340 0.77234 0.11334 0.14306 0.20710 1.17462 0.81400 0.81312 0.20417 0.73428 0.91824 0.80060 0.16720 0.13056 0.05587 0.51580 0.24319 0.51209 0.22286 0.50809 0.21696 0.50962 0.23452 0.49982 0.19446 0.50205 0.20249 0.51792 0.24237 0.50802 0.17005 0.51067 0.20066 0.51060 0.19906 0.47787 0.14194 -7.9500 -2.7144 1.6315 8.5576 -136.8910 -100.2143 -101.7105 -0.9730 9.1099 1.7318 -23.9524 12.7243 11.2281 -0.9730 9.1099 1.7318 -318.3899 -19.9042 -0.3319 -7.1904 23.1453 -4.3196 -4.3588 -14.4521 -5.9465 -27.0867 -10422.7127 -695.1702 -467.2996 -64.5268 467.6062 43.1086 14.3168 -17.7014 24.1464 -1557.2082 -1507.5365 -161.9426 198.5892 77.2257 52.1599 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 0 242.12409999999988 AuxInfo=1/0/N:13,14,16,17,10,9,11,15,18,12,6,7,8,2,3,1,4,5/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:29O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s7;s1s6s7;s11;s11;s8;s13s15;s14s15;s2s3s10;s9;s9;s10;s10;s6;s7;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.166424 0.000000 5.093016 2.316242 0.000000 7.681619 12.436274 10.753256 0.000000 6.994900 12.424876 10.970419 2.283739 0.000000 2.338235 4.360892 2.843578 8.720941 8.577418 0.000000 2.369764 6.328263 4.613026 6.393602 6.423445 2.336919 0.000000 6.677164 11.779960 10.197016 1.295767 1.294470 7.963930 5.694943 0.000000 2.854237 3.760536 2.904435 10.027956 9.682504 1.466654 3.720385 9.186739 0.000000 3.922880 2.410457 2.478275 10.908716 10.606815 2.504989 4.662873 10.097461 1.545190 0.000000 2.988471 7.641481 5.983446 5.030008 5.030334 3.697980 1.409032 4.287734 5.004773 5.945246 0.000000 1.267292 5.556526 4.134761 7.544569 7.241170 1.388350 1.417199 6.700553 2.489331 3.558799 2.538551 0.000000 4.395768 8.430865 6.613142 4.173534 4.799642 4.729123 2.421355 3.768153 6.139424 7.003531 1.427821 3.781415 0.000000 2.894737 8.401273 6.975863 4.814276 4.187645 4.424318 2.495708 3.782534 5.495569 6.471652 1.426296 3.063255 2.465091 0.000000 5.310961 10.345949 8.742635 2.375003 2.375540 6.496564 4.223457 1.471680 7.738479 8.657628 2.816054 5.249415 2.424646 2.439806 0.000000 5.385532 9.764685 8.000148 2.773276 3.651775 6.052319 3.716796 2.489381 7.423381 8.296857 2.459720 4.987964 1.400930 2.847248 1.414333 0.000000 4.245190 9.738201 8.300839 3.654867 2.783926 5.814344 3.759050 2.494182 6.898636 7.851677 2.446980 4.463573 2.823641 1.404028 1.413689 2.463576 0.000000 4.962262 1.392172 1.257218 11.261707 11.254033 3.002392 5.031671 10.594924 2.545644 1.517011 6.383831 4.257764 7.202756 7.177962 9.141615 8.558486 8.536285 0.000000 3.626724 3.999002 3.018851 10.638643 10.356991 2.113027 4.332432 9.832529 1.106565 2.182790 5.640562 3.215630 6.701830 6.193989 8.382875 8.007912 7.586743 2.831263 0.000000 2.351024 4.570328 3.980963 9.936588 9.344438 2.077112 3.914541 8.988535 1.102605 2.179685 5.014828 2.516751 6.296616 5.214721 7.586447 7.474217 6.586826 3.490209 1.789205 0.000000 3.746614 2.775101 3.072686 10.530934 10.156391 2.791864 4.566917 9.694770 2.189232 1.107473 5.716431 3.514476 6.793789 6.136770 8.294906 8.013506 7.462842 2.135011 3.100636 2.501660 0.000000 4.623385 2.534813 3.256595 11.889062 11.468942 3.456595 5.662943 11.028700 2.195838 1.104702 6.920330 4.459802 8.036677 7.335969 9.601169 9.312068 8.713693 2.145712 2.519788 2.535560 1.772343 0.000000 3.265715 4.104174 2.176430 8.845338 8.959200 1.024644 2.539474 8.218717 2.118917 2.796591 3.944638 2.129214 4.711733 4.926637 6.749728 6.097987 6.262690 2.736518 2.495626 2.981363 3.171397 3.808035 0.000000 3.247091 6.081187 4.145895 6.688268 7.032018 2.445178 1.022897 6.163495 3.911633 4.738684 2.064864 2.089034 2.522531 3.375778 4.718818 3.920966 4.511820 4.793161 4.398367 4.361758 4.752139 5.789994 2.212626 0.000000 4.909596 8.130422 6.182138 4.829074 5.769992 4.710723 2.633806 4.649285 6.173283 6.957891 2.190427 4.048657 1.097099 3.459119 3.419890 2.162437 3.920737 6.927056 6.652971 6.515892 6.834469 8.027042 4.456538 2.283258 0.000000 2.166471 8.067596 6.840885 5.788734 4.857442 4.142337 2.740562 4.670787 4.975689 5.969038 2.176732 2.761104 3.448970 1.090807 3.437100 3.937897 2.179205 6.872035 5.706080 4.510451 5.620966 6.728417 4.838648 3.745040 4.354290 0.000000 6.429604 10.470366 8.638251 2.429055 3.975342 6.909317 4.602857 2.689562 8.322120 9.155624 3.460204 5.941722 2.182875 3.939781 2.170858 1.092859 3.445278 9.289930 8.868263 8.450121 8.888738 10.198275 6.837350 4.627288 2.513858 5.030524 0.000000 4.697610 10.431184 9.127380 3.978820 2.439829 6.544046 4.665871 2.692554 7.490446 8.441495 3.446498 5.160292 3.916544 2.178084 2.167394 3.443652 1.093262 9.258136 8.195448 7.037453 8.005922 9.226177 7.097985 5.495766 5.013631 2.531260 4.330927 0.000000 6.874859 0.996400 2.398911 12.739182 12.892984 4.906605 6.741241 12.169713 4.495795 3.281722 8.054653 6.133922 8.704701 8.934581 10.742153 10.047937 10.246779 1.969141 4.643297 5.398793 3.645794 3.491231 4.458057 6.353966 8.286806 8.700125 10.672096 11.003656 0.000000 1.4305277 0.1209522 0.1147871 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= 190 190 190 191 191 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 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= 8515 NPrTT= 44367 LenC2= 6893 LenP2D= 22554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.71D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -926.358726188960 -926.386039518279 -0.027313329319 -923.927428790774 2.458610727504 -926.574341574044 -2.646912783270 -926.774061175495 -0.199719601451 -926.426245919035 0.347815256459 -926.809233336521 -0.382987417485 -926.855308024440 -0.046074687919 -926.861188174561 -0.005880150121 -926.864849399069 -0.003661224508 -926.864881738850 -0.000032339781 -926.864886939690 -0.000005200840 -926.864870411476 0.000016528214 -926.864850898485 0.000019512991 -926.864872806125 -0.000021907640 -926.864873821605 -0.000001015480 -926.864874096375 -0.000000274771 -926.864874124889 -0.000000028514 -926.864874131346 -0.000000006457 -926.864874132284 -0.000000000938 -926.864874132399 -0.000000000115 -926.864874132405 -0.000000000005 -926.864874132 22 9.239931459373e+02 -4.635070951432e+03 1.551467715403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214524024. IVT= 144656 IEndB= 144656 NGot= 2818572288 MDV= 2608230877 LenX= 2608230877 LenY= 2608189632 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.12776615e+00 -1.06792181e+00 6.41899892e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007598053 0.043875246 -0.018996919 0.002285628 0.005740257 -0.026612085 -0.008661192 -0.032366561 0.034710821 0.025800209 -0.045742117 0.013398367 0.013609201 0.046630917 -0.021551982 0.020325947 -0.007564812 0.002144180 0.015178031 -0.011337123 0.001600228 -0.002205154 -0.000172832 0.000555314 -0.007692139 0.002785092 0.006024993 0.002337938 -0.000265075 -0.008149825 -0.046567848 0.009152098 0.005410857 -0.025658678 -0.034608718 0.018402762 0.014685184 -0.015391198 0.003317381 0.024584151 0.023984774 -0.014489063 -0.016491605 -0.000399860 0.003391384 -0.002673020 -0.018534970 0.008015547 -0.005255053 0.011292100 -0.003554485 0.009798255 0.032658512 -0.004772296 -0.005994626 0.000280618 0.003723333 0.001688434 0.005060739 -0.000913907 -0.000068008 0.003335131 -0.004391188 -0.005878845 0.005543181 -0.001905589 -0.004671569 -0.004191197 0.001934066 -0.000061721 -0.004112590 0.001837772 -0.002885767 -0.004839201 0.002565033 -0.011750281 0.000235401 0.002276466 0.006980191 -0.000287569 -0.001265301 0.006329098 0.000847215 -0.001601601 -0.004684815 -0.011607459 -0.001104264 0.046630917 0.015629464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -926.886287155786 -926.887080077213 -0.000792921427 -926.887081202419 -0.000001125206 -926.887080329492 0.000000872927 -926.887082600251 -0.000002270759 -926.887134826476 -0.000052226225 -926.887133369755 0.000001456722 -926.887135088176 -0.000001718421 -926.887135066039 0.000000022137 -926.887135186189 -0.000000120151 -926.887135192141 -0.000000005952 -926.887135192323 -0.000000000182 -926.887135192386 -0.000000000063 -926.887135192400 -0.000000000014 -926.887135192 14 9.227897721841e+02 -4.583852336373e+03 1.526726188836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214524024. IVT= 144656 IEndB= 144656 NGot= 2818572288 MDV= 2608230877 LenX= 2608230877 LenY= 2608189632 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843023 -18.801951 -18.785570 -18.785318 -18.751107 -14.197242 -14.066005 -14.042657 -10.073215 -10.051844 -9.986100 -9.964557 -9.961941 -9.947673 -9.936380 -9.935242 -9.932163 -9.921804 -1.093594 -1.050996 -0.982457 -0.969800 -0.937857 -0.891282 -0.864035 -0.807048 -0.748886 -0.729006 -0.705103 -0.664832 -0.630474 -0.595250 -0.577836 -0.564240 -0.544012 -0.530138 -0.509425 -0.481236 -0.477387 -0.466093 -0.454900 -0.445431 -0.441649 -0.425786 -0.419961 -0.416146 -0.410658 -0.401314 -0.392356 -0.383202 -0.378468 -0.367574 -0.361934 -0.353087 -0.348002 -0.328614 -0.309274 -0.296560 -0.269448 -0.257693 -0.249582 -0.244674 -0.237406 -0.233955 -0.224682 -0.216552 -0.124924 -0.085239 -0.060630 -0.045600 -0.001184 0.011518 0.019678 0.063720 0.068532 0.082284 0.088156 0.090810 0.094587 0.106247 0.125311 0.133215 0.143603 0.144147 0.148430 0.159190 0.162238 0.166655 0.169882 0.172606 0.180366 0.191185 0.208180 0.221662 0.232443 0.243936 0.250551 0.257555 0.258688 0.278108 0.288997 0.295046 0.303585 0.312509 0.313923 0.319820 0.329106 0.335247 0.338623 0.345046 0.357097 0.358333 0.364721 0.375957 0.378549 0.383813 0.393276 0.403031 0.412850 0.418360 0.429433 0.447131 0.455463 0.468407 0.469290 0.479221 0.495117 0.523145 0.531228 0.544527 0.545673 0.570926 0.580961 0.596012 0.600717 0.610805 0.624991 0.628688 0.639298 0.665362 0.675559 0.680698 0.686096 0.698528 0.711422 0.744999 0.765262 0.778457 0.788656 0.803906 0.807884 0.829434 0.842891 0.863119 0.870575 0.882760 0.893999 0.906409 0.927210 0.950863 0.964365 0.968753 0.984253 1.018846 1.039294 1.062547 1.074291 1.111786 1.128677 1.143996 1.161847 1.204134 1.264304 1.296323 1.340591 1.363478 1.399569 1.437537 1.471010 1.531693 1.553248 1.655802 1.694512 1.757955 22.250660 22.333774 22.374338 22.520970 22.530330 22.551568 22.600283 22.606628 22.692857 22.750415 31.356708 31.450916 31.497630 41.417790 41.461994 41.493873 41.534353 41.569411 29.115914 29.117282 29.116950 29.117056 29.117673 22.046917 22.044838 22.045689 15.958468 15.960128 15.957196 15.954539 15.958858 15.955642 15.954453 15.954616 15.954254 15.954163 2.488731 2.511232 2.325870 2.845851 2.815192 2.176324 1.959881 1.635200 1.619467 1.835315 1.630377 1.804244 1.926134 1.575154 1.841131 1.649542 1.758503 1.552372 1.310901 1.971990 1.954285 1.413140 1.690690 2.182496 1.975433 1.475998 1.459931 1.426239 2.017607 1.288503 1.439165 1.757477 1.680094 2.217768 1.624499 1.526213 1.332674 1.426230 2.406851 1.519017 2.411968 1.830773 1.780391 2.379609 2.013203 2.396040 2.581999 1.668550 2.455343 2.269092 1.404863 2.017665 2.208962 1.590801 1.350655 2.131007 1.497108 1.861471 1.888458 1.821248 1.472016 2.132305 2.028143 1.668198 1.463808 1.499709 1.482237 1.789363 1.749874 1.790217 2.007312 1.643037 1.792139 2.012729 1.588942 1.842499 1.424565 2.159659 1.265213 1.634908 1.303393 1.657816 1.305661 1.753921 1.693743 1.364682 2.199711 1.677378 1.591440 1.957522 1.936908 1.735748 1.940389 2.335738 2.046111 1.814735 1.800200 1.804531 2.053545 2.350929 2.491212 1.848657 1.860091 2.936972 2.193361 1.885320 1.651638 2.940925 2.877216 2.264320 2.066768 2.598116 2.171486 2.369838 2.544550 2.713988 2.787871 2.723344 2.356667 2.330607 2.080481 2.372045 2.498025 2.516604 2.635141 2.474431 2.725463 2.315810 2.719036 2.642351 2.606688 2.612161 2.890542 2.355822 2.752502 2.828914 2.796933 2.810015 2.835203 2.822870 2.685458 2.811333 2.907062 2.873300 2.699361 2.826432 2.995278 2.632314 2.866910 2.770061 2.718996 2.788859 2.741341 2.640105 2.885666 2.870593 3.341786 3.199719 3.561688 3.268289 3.954623 4.833974 4.865853 5.151689 4.997540 5.358431 57.410363 57.404313 57.395109 57.404650 57.411778 57.406502 57.392127 57.379537 57.398648 57.383193 80.066927 80.071979 80.073059 105.855060 105.852033 105.843161 105.846058 105.838557 9.227897721841D+02 PT4796.700S 2017-04-17T05:55:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.251587 -0.388683 -0.235200 -0.214359 -0.209642 -0.423148 -0.494280 0.026824 -0.391343 -0.469784 0.530346 0.291712 -0.435396 -0.312446 0.394029 -0.362247 -0.401010 0.187326 0.241006 0.265047 0.274947 0.255861 0.305723 0.295461 0.239712 0.321936 0.288669 0.290340 0.380187 0.00000 -14.19724 -14.06600 -14.04266 -10.07322 -10.05184 -9.98610 -9.96456 -9.96194 -9.94767 -9.93638 -9.93524 -9.93216 -9.92180 -1.09359 -1.05100 -0.98246 -0.96980 -0.93786 -0.89128 -0.86403 -0.80705 -0.74889 -0.72901 -0.70510 -0.66483 -0.63047 -0.59525 -0.57784 -0.56424 -0.54401 -0.53014 -0.50943 -0.48124 -0.47739 -0.46609 -0.45490 -0.44543 -0.44165 -0.42579 -0.41996 -0.41615 -0.41066 -0.40131 -0.39236 -0.38320 -0.37847 -0.36757 -0.36193 -0.35309 -0.34800 -0.32861 -0.30927 -0.29656 -0.26945 -0.25769 -0.24958 -0.24467 -0.23741 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22.37434 22.52097 22.53033 22.55157 22.60028 22.60663 22.69286 22.75042 31.35671 31.45092 31.49763 41.41779 41.46199 41.49387 41.53435 41.56941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84302 -18.80195 -18.78557 -18.78532 -18.75111 -14.19724 -14.06600 -14.04266 -10.07322 -10.05184 -9.98610 -9.96456 -9.96194 -9.94767 -9.93638 -9.93524 -9.93216 -9.92180 -1.09359 -1.05100 -0.98246 -0.96980 -0.93786 -0.89128 -0.86403 -0.80705 -0.74889 -0.72901 -0.70510 -0.66483 -0.63047 -0.59525 -0.57784 -0.56424 -0.54401 -0.53014 -0.50943 -0.48124 -0.47739 -0.46609 -0.45490 -0.44543 -0.44165 -0.42579 -0.41996 -0.41615 -0.41066 -0.40131 -0.39236 -0.38320 -0.37847 -0.36757 -0.36193 -0.35309 -0.34800 -0.32861 -0.30927 -0.29656 -0.26945 -0.25769 -0.24958 -0.24467 -0.23741 -0.23396 -0.22468 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0.000001286 0.000162896 -0.000023897 0.000075193 -0.000051178 -0.000032920 -0.000101553 -0.000002849 0.000000850 0.000015782 -0.000056238 0.000124060 0.000031300 0.000017004 0.000005982 -0.000002056 -0.000001076 -0.000010785 -0.000011377 -0.000000826 0.000017285 -0.000002443 0.000006370 -0.000015288 -0.000003436 0.000005217 0.000005454 -0.000000711 -0.000147252 0.000091575 -0.000123711 -0.000016474 -0.000019640 -0.000011986 -0.000011076 -0.000018435 0.000005657 0.000014726 -0.000001253 0.000047616 -0.000000636 0.000001862 0.000020361 0.000011526 0.000031983 0.000016040 -0.000007526 0.000004096 -0.000002515 -0.000010542 0.000006524 -0.000004983 0.000001410 -0.000003454 0.000010249 -0.000001218 0.000012218 -0.000008919 0.000000772 -0.000007479 0.000003826 -0.000000806 0.000002344 -0.000006329 242.12409999999988 AuxInfo=1/0/N:13,14,16,17,10,9,11,15,18,12,6,7,8,2,3,1,4,5/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:29O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s7;s1s6s7;s11;s11;s8;s13s15;s14s15;s2s3s10;s9;s9;s10;s10;s6;s7;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000008804 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H11N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.12409999999988 0 1 AuxInfo=1/0/N:13,14,16,17,10,9,11,15,18,12,6,7,8,2,3,1,4,5/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:29O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s7;s1s6s7;s11;s11;s8;s13s15;s14s15;s2s3s10;s9;s9;s10;s10;s6;s7;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2710.inp" -scrdir="/scratch/" chk=000008804-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008804 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000135 0.000041 0.017091 0.006255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.616290e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.4492720281 202 476 202 66 66 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 0 242.12409999999988 AuxInfo=1/0/N:13,14,16,17,10,9,11,15,18,12,6,7,8,2,3,1,4,5/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:29O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s7;s1s6s7;s11;s11;s8;s13s15;s14s15;s2s3s10;s9;s9;s10;s10;s6;s7;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.166424 0.000000 5.093017 2.316242 0.000000 7.681618 12.436273 10.753256 0.000000 6.994900 12.424875 10.970419 2.283739 0.000000 2.338235 4.360892 2.843579 8.720940 8.577417 0.000000 2.369763 6.328263 4.613027 6.393601 6.423445 2.336918 0.000000 6.677165 11.779960 10.197017 1.295767 1.294470 7.963930 5.694944 0.000000 2.854237 3.760536 2.904436 10.027956 9.682504 1.466655 3.720385 9.186740 0.000000 3.922880 2.410457 2.478275 10.908716 10.606815 2.504989 4.662873 10.097461 1.545189 0.000000 2.988471 7.641481 5.983446 5.030008 5.030334 3.697980 1.409032 4.287734 5.004773 5.945245 0.000000 1.267292 5.556526 4.134762 7.544568 7.241170 1.388350 1.417198 6.700553 2.489331 3.558799 2.538551 0.000000 4.395768 8.430865 6.613142 4.173534 4.799642 4.729123 2.421356 3.768153 6.139424 7.003531 1.427821 3.781415 0.000000 2.894737 8.401273 6.975863 4.814276 4.187645 4.424317 2.495708 3.782535 5.495570 6.471652 1.426296 3.063255 2.465092 0.000000 5.310960 10.345949 8.742635 2.375003 2.375541 6.496563 4.223456 1.471681 7.738479 8.657627 2.816053 5.249414 2.424646 2.439805 0.000000 5.385531 9.764685 8.000148 2.773275 3.651774 6.052319 3.716796 2.489381 7.423382 8.296856 2.459720 4.987964 1.400930 2.847248 1.414333 0.000000 4.245190 9.738200 8.300839 3.654867 2.783926 5.814343 3.759050 2.494183 6.898636 7.851677 2.446980 4.463572 2.823641 1.404028 1.413688 2.463575 0.000000 4.962262 1.392172 1.257218 11.261707 11.254033 3.002393 5.031671 10.594924 2.545644 1.517010 6.383831 4.257765 7.202756 7.177962 9.141615 8.558486 8.536285 0.000000 3.626725 3.999002 3.018852 10.638643 10.356991 2.113028 4.332432 9.832530 1.106566 2.182790 5.640562 3.215631 6.701831 6.193989 8.382875 8.007912 7.586743 2.831263 0.000000 2.351024 4.570329 3.980964 9.936588 9.344437 2.077112 3.914541 8.988535 1.102604 2.179686 5.014828 2.516751 6.296616 5.214721 7.586446 7.474217 6.586825 3.490210 1.789205 0.000000 3.746614 2.775101 3.072686 10.530934 10.156391 2.791864 4.566916 9.694770 2.189231 1.107473 5.716431 3.514476 6.793789 6.136770 8.294906 8.013506 7.462842 2.135011 3.100636 2.501660 0.000000 4.623385 2.534813 3.256596 11.889062 11.468941 3.456595 5.662942 11.028700 2.195838 1.104702 6.920330 4.459802 8.036677 7.335969 9.601168 9.312067 8.713693 2.145712 2.519788 2.535560 1.772342 0.000000 3.265715 4.104174 2.176430 8.845338 8.959200 1.024644 2.539474 8.218718 2.118917 2.796590 3.944639 2.129214 4.711734 4.926637 6.749728 6.097987 6.262690 2.736518 2.495626 2.981362 3.171396 3.808035 0.000000 3.247090 6.081187 4.145895 6.688268 7.032017 2.445178 1.022897 6.163494 3.911634 4.738684 2.064864 2.089034 2.522531 3.375777 4.718817 3.920965 4.511819 4.793162 4.398367 4.361758 4.752139 5.789994 2.212626 0.000000 4.909596 8.130422 6.182139 4.829074 5.769992 4.710723 2.633807 4.649285 6.173284 6.957891 2.190427 4.048657 1.097099 3.459120 3.419889 2.162437 3.920736 6.927056 6.652972 6.515892 6.834469 8.027042 4.456539 2.283258 0.000000 2.166470 8.067596 6.840885 5.788733 4.857442 4.142336 2.740561 4.670788 4.975689 5.969038 2.176731 2.761104 3.448970 1.090806 3.437100 3.937897 2.179205 6.872035 5.706080 4.510451 5.620965 6.728416 4.838648 3.745039 4.354289 0.000000 6.429604 10.470365 8.638251 2.429055 3.975343 6.909317 4.602857 2.689562 8.322120 9.155624 3.460204 5.941722 2.182875 3.939781 2.170858 1.092859 3.445278 9.289930 8.868263 8.450121 8.888738 10.198275 6.837350 4.627287 2.513858 5.030524 0.000000 4.697609 10.431183 9.127380 3.978820 2.439828 6.544045 4.665870 2.692554 7.490445 8.441495 3.446497 5.160292 3.916544 2.178084 2.167394 3.443652 1.093262 9.258136 8.195448 7.037452 8.005921 9.226176 7.097984 5.495765 5.013630 2.531260 4.330926 0.000000 6.874859 0.996400 2.398911 12.739182 12.892984 4.906606 6.741241 12.169713 4.495795 3.281722 8.054653 6.133923 8.704701 8.934582 10.742153 10.047938 10.246779 1.969141 4.643297 5.398794 3.645794 3.491232 4.458057 6.353966 8.286807 8.700125 10.672096 11.003656 0.000000 C10H11N3O5 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 0 242.12409999999988 AuxInfo=1/0/N:13,14,16,17,10,9,11,15,18,12,6,7,8,2,3,1,4,5/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:29O1OO1O1O1NNNCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s7;s1s6s7;s11;s11;s8;s13s15;s14s15;s2s3s10;s9;s9;s10;s10;s6;s7;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4305277 0.1209522 0.1147871 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= 8515 NPrTT= 44367 LenC2= 6893 LenP2D= 22554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.71D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -926.372252078646 -926.397911429828 -0.025659351182 -919.926553084932 6.471358344897 -926.385448163086 -6.458895078154 -926.677873040476 -0.292424877390 -926.748400252402 -0.070527211926 -926.853981367265 -0.105581114864 -926.851495350797 0.002486016468 -926.880464713065 -0.028969362268 -926.886684578629 -0.006219865564 -926.886954871437 -0.000270292808 -926.887039942044 -0.000085070607 -926.887056433023 -0.000016490979 -926.887080571742 -0.000024138719 -926.887096573571 -0.000016001829 -926.887100124198 -0.000003550627 -926.887139757264 -0.000039633066 -926.887139876866 -0.000000119602 -926.887139832590 0.000000044276 -926.887139928859 -0.000000096269 -926.887140076448 -0.000000147589 -926.887140082091 -0.000000005643 -926.887140082286 -0.000000000195 -926.887140082314 -0.000000000028 -926.887140082334 -0.000000000020 -926.887140082 25 9.227897319019e+02 -4.583852318024e+03 1.526726174011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523548. IVT= 144180 IEndB= 144180 NGot= 2818572288 MDV= 2608231353 LenX= 2608231353 LenY= 2608190108 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= 20503 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388164. 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= 20503 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= 9.97D-15 1.11D-09 XBig12= 9.20D+02 2.63D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.97D-15 1.11D-09 XBig12= 5.93D+02 5.94D+00. 87 vectors produced by pass 2 Test12= 9.97D-15 1.11D-09 XBig12= 1.23D+00 1.08D-01. 87 vectors produced by pass 3 Test12= 9.97D-15 1.11D-09 XBig12= 1.32D-03 4.67D-03. 75 vectors produced by pass 4 Test12= 9.97D-15 1.11D-09 XBig12= 3.00D-07 5.22D-05. 15 vectors produced by pass 5 Test12= 9.97D-15 1.11D-09 XBig12= 3.46D-11 8.71D-07. 2 vectors produced by pass 6 Test12= 9.97D-15 1.11D-09 XBig12= 9.64D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 440 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.668 5.502 145.536 -11.598 11.872 77.398 519.102 8.777 363.384 -33.614 54.228 131.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1118.600S 2017-04-17T05:57:34.000+02:00 -18.84302 -18.80195 -18.78557 -18.78532 -18.75111 -14.19724 -14.06601 -14.04267 -10.07322 -10.05185 -9.98610 -9.96456 -9.96194 -9.94768 -9.93638 -9.93524 -9.93216 -9.92180 -1.09359 -1.05100 -0.98246 -0.96980 -0.93786 -0.89128 -0.86404 -0.80705 -0.74889 -0.72901 -0.70510 -0.66483 -0.63047 -0.59525 -0.57784 -0.56424 -0.54401 -0.53014 -0.50942 -0.48124 -0.47739 -0.46609 -0.45490 -0.44543 -0.44165 -0.42579 -0.41996 -0.41615 -0.41066 -0.40131 -0.39236 -0.38320 -0.37847 -0.36757 -0.36193 -0.35309 -0.34800 -0.32861 -0.30927 -0.29656 -0.26945 -0.25769 -0.24958 -0.24467 -0.23741 -0.23396 -0.22468 -0.21655 -0.12492 -0.08524 -0.06063 -0.04560 -0.00119 0.01152 0.01968 0.06372 0.06854 0.08228 0.08816 0.09081 0.09458 0.10625 0.12531 0.13322 0.14360 0.14415 0.14843 0.15919 0.16224 0.16666 0.16988 0.17261 0.18037 0.19119 0.20817 0.22167 0.23244 0.24394 0.25055 0.25756 0.25870 0.27811 0.28899 0.29506 0.30360 0.31250 0.31392 0.31982 0.32911 0.33524 0.33861 0.34504 0.35709 0.35833 0.36471 0.37595 0.37856 0.38381 0.39328 0.40304 0.41285 0.41836 0.42943 0.44712 0.45546 0.46840 0.46928 0.47922 0.49511 0.52312 0.53123 0.54452 0.54567 0.57092 0.58096 0.59600 0.60071 0.61080 0.62498 0.62869 0.63929 0.66535 0.67556 0.68070 0.68609 0.69853 0.71142 0.74500 0.76526 0.77846 0.78865 0.80390 0.80788 0.82943 0.84289 0.86312 0.87057 0.88277 0.89400 0.90642 0.92722 0.95087 0.96436 0.96874 0.98425 1.01884 1.03930 1.06255 1.07429 1.11178 1.12868 1.14400 1.16185 1.20414 1.26432 1.29634 1.34060 1.36348 1.39958 1.43753 1.47100 1.53169 1.55325 1.65580 1.69451 1.75795 22.25066 22.33377 22.37433 22.52097 22.53033 22.55157 22.60028 22.60663 22.69286 22.75042 31.35671 31.45091 31.49763 41.41779 41.46199 41.49387 41.53435 41.56941 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 O O N N N C C C C C C C C C C H H H H H H H H H H H -0.292198 -0.399556 -0.270101 -0.224889 -0.219748 -0.425228 -0.483963 0.018930 -0.373771 -0.467302 0.497214 0.288577 -0.424425 -0.308312 0.389406 -0.347380 -0.363572 0.221601 0.236443 0.272829 0.274140 0.259756 0.337983 0.302451 0.228274 0.318092 0.285789 0.284808 0.384152 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N N N C C C C C C C C C C -0.292198 -0.015404 -0.270101 -0.224889 -0.219748 -0.087245 -0.181512 0.018930 0.135501 0.066594 0.497214 0.288577 -0.196151 0.009780 0.389406 -0.061591 -0.078764 0.221601 0.00000 4.08268818e+00 -1.06442868e+00 -2.52036988e-01 2.86667925e+02 5.50244306e+00 1.45536436e+02 -1.15978092e+01 1.18715100e+01 7.73976068e+01 -4.2047 -0.0008 -0.0007 -0.0001 4.3086 8.3924 15.1847 34.8667 42.2187 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 14.7890 34.8011 42.2116 55.5192 71.5842 84.6392 96.1095 113.4240 145.2275 203.7466 232.1533 238.6512 298.8616 304.9820 330.0666 373.2076 417.3228 454.5328 463.4862 490.5275 508.7436 510.4852 542.5788 613.9241 620.2769 643.3679 664.2398 666.6016 672.3409 709.2023 715.2370 736.3339 772.0787 801.7647 829.5552 831.7351 870.8594 878.8231 973.0888 976.9888 997.5055 1007.3599 1010.3592 1060.1401 1064.3025 1097.2022 1118.2158 1128.4999 1177.6297 1195.6793 1215.0595 1227.0593 1246.5895 1279.8789 1283.5812 1301.3402 1349.6200 1356.3715 1373.4320 1387.5936 1428.7466 1432.8810 1467.4810 1486.2116 1491.2412 1512.7780 1594.1835 1616.3400 1643.6983 1651.6420 3000.4346 3007.8575 3071.4205 3089.2050 3124.1268 3177.4579 3184.4739 3199.9729 3500.8682 3508.2386 3521.6036 6.8219 6.8636 9.0439 7.4081 8.9920 5.3757 5.2851 5.5504 4.7170 8.2951 3.9877 6.4881 4.9420 4.1001 6.0266 5.5400 3.0267 5.6076 1.9868 2.1561 5.0935 3.3221 1.5958 2.2661 6.3212 7.2957 1.7676 2.8281 1.4229 7.9024 3.7645 4.7247 8.2443 3.6273 4.6790 1.3913 3.1117 1.4906 3.3174 1.3389 3.0647 2.3593 1.3142 2.5108 2.3784 3.0164 1.3119 3.3290 1.4717 1.2218 1.6243 3.2017 1.7056 1.6755 1.5382 1.5876 4.8575 1.7623 1.6249 5.0341 1.0953 5.1798 1.1219 2.0852 1.9765 2.5614 6.6634 5.8760 7.2760 4.4412 1.0676 1.0616 1.0970 1.0984 1.0907 1.0904 1.0944 1.0960 1.0776 1.0647 1.0761 0.0009 0.0049 0.0095 0.0135 0.0271 0.0227 0.0288 0.0421 0.0586 0.2029 0.1266 0.2177 0.2601 0.2247 0.3868 0.4546 0.3106 0.6826 0.2515 0.3057 0.7767 0.5101 0.2768 0.5032 1.4329 1.7792 0.4595 0.7404 0.3790 2.3418 1.1346 1.5093 2.8955 1.3738 1.8971 0.5671 1.3904 0.6783 1.8508 0.7530 1.7967 1.4106 0.7904 1.6626 1.5873 2.1395 0.9665 2.4978 1.2025 1.0292 1.4129 2.8403 1.5617 1.6171 1.4932 1.5841 5.2130 1.9103 1.8059 5.7107 1.3173 6.2659 1.4235 2.7137 2.5897 3.4536 9.9775 9.0448 11.5822 7.1381 5.6626 5.6588 6.0973 6.1758 6.2720 6.4861 6.5391 6.6124 7.7813 7.7207 7.8628 1.1780 0.0706 1.1740 1.9434 3.1043 1.6166 9.0085 7.0471 0.7133 0.7732 2.1393 2.3843 3.7560 8.3638 2.4266 17.3866 0.0477 1.9788 26.4003 17.1282 12.1480 23.5533 25.3038 37.6193 0.6022 7.7335 77.8673 12.8040 308.3327 0.8753 4.6380 4.5913 16.2416 8.0128 1.8226 34.8370 12.6912 69.7324 7.3182 0.9642 0.3183 12.7902 0.6948 85.8856 340.8620 30.6102 28.8423 16.0233 378.6340 53.5855 267.9700 529.2218 111.7131 9.7975 19.5937 44.0472 110.3288 38.0602 60.3889 235.8228 39.6511 24.0894 78.9102 170.5140 483.1315 436.5516 48.3302 179.4287 184.6462 211.7259 44.3036 14.1195 14.7811 2.2262 14.6003 2.8136 2.9574 6.3309 146.4496 13.5548 42.4199 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.01 -0.08 -0.20 0.02 0.28 -0.02 0.00 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